FMO DATABASE

FMODB ID: 37JLL

Calculation Name: 2OPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q53901

Base Structure: X-ray

Registration Date: 2023-09-27

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2084092.382258
FMO2-HF: Nuclear repulsion	2004329.651024
FMO2-HF: Total energy	-79762.731234
FMO2-MP2: Total energy	-79994.002992

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-0.726	0.816	-0.001	-0.712	-0.829	-0.001

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.030

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	29	ALA	0	0.043	0.037	3.771	-0.680	0.862	-0.001	-0.712	-0.829	-0.001
4	A	30	PRO	0	-0.005	-0.016	6.534	0.360	0.360	0.000	0.000	0.000	0.000
5	A	31	LEU	0	-0.003	0.003	9.741	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.028	0.016	11.550	0.027	0.027	0.000	0.000	0.000	0.000
7	A	33	GLN	0	0.053	0.005	14.321	0.002	0.002	0.000	0.000	0.000	0.000
8	A	34	ASP	-1	-0.875	-0.933	15.420	-0.315	-0.315	0.000	0.000	0.000	0.000
9	A	35	ARG	1	0.952	0.991	9.457	0.498	0.498	0.000	0.000	0.000	0.000
10	A	36	ILE	0	-0.006	-0.008	13.148	0.028	0.028	0.000	0.000	0.000	0.000
11	A	37	VAL	0	0.039	0.023	14.617	0.025	0.025	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.028	0.028	14.784	0.012	0.012	0.000	0.000	0.000	0.000
13	A	39	THR	0	-0.075	-0.058	12.294	0.003	0.003	0.000	0.000	0.000	0.000
14	A	40	ALA	0	-0.006	-0.013	14.641	0.026	0.026	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.026	0.021	17.939	0.016	0.016	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.032	0.026	17.139	0.007	0.007	0.000	0.000	0.000	0.000
17	A	43	ILE	0	-0.058	-0.034	15.846	0.015	0.015	0.000	0.000	0.000	0.000
18	A	44	LEU	0	0.026	0.014	19.116	0.011	0.011	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.802	-0.881	21.373	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	46	ALA	0	-0.057	-0.022	20.400	0.006	0.006	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.903	-0.940	19.598	0.004	0.004	0.000	0.000	0.000	0.000
22	A	48	GLY	0	-0.025	-0.016	23.747	0.008	0.008	0.000	0.000	0.000	0.000
23	A	49	LEU	0	0.015	-0.005	24.678	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	ASP	-1	-0.908	-0.938	26.016	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	51	ALA	0	-0.009	0.012	22.532	0.007	0.007	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.007	0.025	19.744	0.007	0.007	0.000	0.000	0.000	0.000
27	A	53	SER	0	0.019	0.015	21.412	0.004	0.004	0.000	0.000	0.000	0.000
28	A	54	MET	0	0.077	0.031	19.933	0.000	0.000	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.933	0.966	18.313	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.763	0.865	16.146	0.007	0.007	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.065	0.038	15.004	0.009	0.009	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.001	-0.009	13.996	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	59	GLN	0	-0.009	-0.011	12.629	0.017	0.017	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.832	-0.921	11.690	0.076	0.076	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.012	0.005	9.554	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.747	0.890	7.022	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	63	THR	0	0.022	0.023	9.061	0.109	0.109	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.007	-0.004	11.333	0.004	0.004	0.000	0.000	0.000	0.000
39	A	65	HIS	0	0.043	-0.015	14.703	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.012	0.009	17.894	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	67	SER	0	0.046	0.018	13.429	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	68	LEU	0	0.011	0.011	15.317	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	69	TYR	0	0.002	0.002	16.830	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	70	ALA	0	-0.036	-0.028	18.885	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	71	HIS	0	-0.058	-0.022	15.302	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	72	VAL	0	-0.017	-0.024	18.458	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	73	GLY	0	0.037	0.061	21.057	0.001	0.001	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.065	-0.086	22.682	0.008	0.008	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.889	0.919	24.035	0.006	0.006	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.859	-0.940	25.076	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.806	-0.868	25.533	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.024	-0.015	19.413	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.005	-0.016	23.274	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	80	ASP	-1	-0.802	-0.877	25.562	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.047	-0.032	21.589	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	82	VAL	0	-0.056	-0.028	21.133	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	83	PHE	0	0.022	0.003	23.493	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.759	-0.887	26.032	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	85	ILE	0	-0.021	-0.006	19.755	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.024	0.003	24.078	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	87	LEU	0	-0.003	0.000	25.715	0.003	0.003	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.036	-0.004	24.287	0.000	0.000	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.897	-0.931	25.155	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	90	VAL	0	-0.091	-0.035	28.759	0.006	0.006	0.000	0.000	0.000	0.000
65	A	91	GLU	-1	-0.922	-0.952	31.435	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.037	-0.016	34.230	0.006	0.006	0.000	0.000	0.000	0.000
67	A	93	PRO	0	0.023	0.015	37.364	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	94	GLU	-1	-0.838	-0.912	39.354	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	95	PRO	0	0.009	0.005	41.173	0.001	0.001	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.810	-0.867	43.590	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	97	PRO	0	-0.009	-0.023	46.968	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	GLY	0	-0.025	-0.013	50.761	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.737	0.835	42.809	0.055	0.055	0.000	0.000	0.000	0.000
74	A	100	TRP	0	0.005	0.007	47.887	0.000	0.000	0.000	0.000	0.000	0.000
75	A	101	ALA	0	0.047	0.014	47.492	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	102	GLU	-1	-0.801	-0.922	46.601	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	103	GLN	0	0.016	0.019	43.378	0.000	0.000	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.049	0.032	42.694	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	105	LYS	1	0.862	0.928	42.876	0.037	0.037	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.874	-0.932	39.522	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	107	MET	0	0.041	0.025	38.463	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	108	CYS	0	-0.060	-0.024	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	109	ARG	1	0.752	0.836	38.590	0.046	0.046	0.000	0.000	0.000	0.000
84	A	110	SER	0	-0.004	-0.006	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.030	0.027	33.662	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.785	0.865	34.012	0.044	0.044	0.000	0.000	0.000	0.000
87	A	113	ARG	1	0.917	0.958	31.779	0.073	0.073	0.000	0.000	0.000	0.000
88	A	114	MET	0	0.009	0.030	28.775	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	115	PHE	0	0.032	-0.009	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.066	-0.022	30.941	0.002	0.002	0.000	0.000	0.000	0.000
91	A	117	ALA	0	-0.054	-0.005	27.275	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	HIS	1	0.759	0.837	23.495	0.098	0.098	0.000	0.000	0.000	0.000
93	A	119	ARG	1	0.964	1.006	26.057	0.037	0.037	0.000	0.000	0.000	0.000
94	A	120	ASP	-1	-0.828	-0.930	27.162	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.028	0.020	26.975	0.003	0.003	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.031	0.007	29.422	0.000	0.000	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.752	0.850	30.651	0.021	0.021	0.000	0.000	0.000	0.000
98	A	124	ILE	0	-0.031	-0.013	26.508	0.002	0.002	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.023	0.003	30.888	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.037	0.000	32.896	0.001	0.001	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.905	-0.943	34.032	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	128	ARG	1	0.744	0.863	29.732	0.035	0.035	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.021	0.007	34.621	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	PRO	0	-0.009	0.008	32.588	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	131	LEU	0	-0.022	-0.032	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	132	GLY	0	0.028	0.036	29.174	0.001	0.001	0.000	0.000	0.000	0.000
107	A	133	PRO	0	-0.035	-0.025	26.486	0.003	0.003	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.015	-0.032	25.244	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	GLY	0	0.004	0.004	29.491	0.004	0.004	0.000	0.000	0.000	0.000
110	A	136	MET	0	-0.037	-0.026	32.214	0.004	0.004	0.000	0.000	0.000	0.000
111	A	137	VAL	0	-0.005	0.008	31.672	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	GLY	0	0.041	0.025	33.621	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	MET	0	-0.001	0.009	35.100	0.005	0.005	0.000	0.000	0.000	0.000
114	A	140	GLU	-1	-0.910	-0.953	37.623	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	141	ARG	1	0.775	0.870	35.405	0.077	0.077	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.007	-0.024	38.419	0.003	0.003	0.000	0.000	0.000	0.000
117	A	143	MET	0	-0.049	-0.020	40.883	0.004	0.004	0.000	0.000	0.000	0.000
118	A	144	ASN	0	-0.020	0.000	42.301	0.005	0.005	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.014	0.006	42.462	0.002	0.002	0.000	0.000	0.000	0.000
120	A	146	LEU	0	-0.007	0.016	44.472	0.003	0.003	0.000	0.000	0.000	0.000
121	A	147	ARG	1	0.928	0.938	47.048	0.040	0.040	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.090	-0.038	47.478	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	GLY	0	-0.013	-0.016	49.389	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.049	-0.023	51.412	0.002	0.002	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.042	-0.012	49.577	0.002	0.002	0.000	0.000	0.000	0.000
126	A	152	HIS	0	0.034	0.017	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.800	-0.914	51.182	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	154	GLU	-1	-0.938	-0.966	50.418	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	155	LEU	0	-0.020	0.003	50.973	0.000	0.000	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.035	-0.015	48.239	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	157	ALA	0	0.021	0.002	46.202	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	158	TYR	0	0.017	0.003	45.994	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.034	0.014	47.075	0.000	0.000	0.000	0.000	0.000	0.000
134	A	160	GLY	0	0.033	0.001	43.823	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	ASP	-1	-0.933	-0.952	42.592	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	162	LEU	0	-0.014	0.004	43.192	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.013	-0.022	42.747	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.033	-0.010	38.677	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	THR	0	0.033	0.017	39.680	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.034	-0.008	41.766	0.001	0.001	0.000	0.000	0.000	0.000
141	A	167	VAL	0	-0.002	-0.011	37.539	0.000	0.000	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.020	-0.020	35.881	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	ALA	0	-0.016	-0.006	38.013	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.807	-0.884	40.597	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	171	ALA	0	0.007	0.018	35.343	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	LEU	0	-0.001	0.000	35.667	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.813	-0.886	37.255	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	174	GLN	0	0.043	0.024	37.357	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.028	-0.017	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.092	-0.050	35.954	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	ARG	1	0.760	0.886	37.563	0.029	0.029	0.000	0.000	0.000	0.000
152	A	188	ALA	0	0.028	0.010	41.552	0.001	0.001	0.000	0.000	0.000	0.000
153	A	189	GLY	0	0.032	0.000	43.572	0.000	0.000	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.017	0.009	45.759	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	PHE	0	0.008	-0.005	46.523	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	ALA	0	0.072	0.037	47.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.834	-0.924	49.686	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	194	GLN	0	-0.089	-0.034	50.981	0.001	0.001	0.000	0.000	0.000	0.000
159	A	195	LEU	0	0.014	0.014	51.535	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	HIS	0	-0.017	0.000	53.482	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	GLY	0	0.010	0.008	55.299	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	TYR	0	-0.010	0.003	56.775	0.001	0.001	0.000	0.000	0.000	0.000
163	A	199	LEU	0	-0.004	-0.004	56.183	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	LYS	1	0.954	0.971	59.100	0.012	0.012	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.122	-0.074	61.005	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.027	0.021	61.598	0.001	0.001	0.000	0.000	0.000	0.000
167	A	203	PRO	0	0.001	-0.008	64.480	0.000	0.000	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.043	0.021	67.733	0.000	0.000	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.031	-0.017	68.687	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	SER	0	-0.031	-0.010	68.469	0.000	0.000	0.000	0.000	0.000	0.000
171	A	207	PHE	0	0.006	-0.007	64.280	0.000	0.000	0.000	0.000	0.000	0.000
172	A	208	PRO	0	0.037	0.033	65.233	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	ASN	0	0.002	-0.015	63.420	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	LEU	0	0.037	0.020	59.660	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	211	VAL	0	0.014	0.011	60.602	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	HIS	0	-0.073	-0.032	61.914	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	LEU	0	-0.014	-0.019	58.588	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ALA	0	0.027	0.037	57.363	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	215	GLY	0	0.061	0.032	55.264	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	PRO	0	0.004	-0.003	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	217	ILE	0	-0.013	-0.009	52.765	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	218	THR	0	-0.026	-0.024	51.132	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.114	-0.044	49.885	0.000	0.000	0.000	0.000	0.000	0.000
184	A	220	LEU	0	-0.025	-0.023	48.483	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.833	-0.892	45.133	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.058	0.000	41.370	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.802	-0.866	41.326	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	224	ARG	1	0.832	0.927	43.789	0.029	0.029	0.000	0.000	0.000	0.000
189	A	225	ARG	1	0.714	0.818	45.398	0.027	0.027	0.000	0.000	0.000	0.000
190	A	226	PHE	0	0.052	0.016	40.703	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.775	-0.876	44.047	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.031	-0.004	46.830	0.001	0.001	0.000	0.000	0.000	0.000
193	A	229	GLY	0	0.010	-0.002	47.844	0.001	0.001	0.000	0.000	0.000	0.000
194	A	230	LEU	0	0.006	0.006	43.927	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.918	-0.961	47.231	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.045	-0.019	50.716	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	ILE	0	0.017	0.012	46.990	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	ILE	0	0.015	0.013	46.477	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	ALA	0	-0.025	-0.013	50.609	0.000	0.000	0.000	0.000	0.000	0.000
200	A	236	GLY	0	-0.005	0.003	53.675	0.001	0.001	0.000	0.000	0.000	0.000
201	A	237	LEU	0	0.007	-0.001	48.479	0.001	0.001	0.000	0.000	0.000	0.000
202	A	238	LEU	0	-0.002	-0.008	53.013	0.000	0.000	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.060	-0.021	55.153	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	GLY	0	0.054	0.027	56.642	0.001	0.001	0.000	0.000	0.000	0.000
205	A	241	ALA	0	-0.032	-0.027	54.855	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.019	-0.019	56.960	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.987	-0.984	60.165	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	244	ALA	0	-0.043	-0.015	58.935	0.000	0.000	0.000	0.000	0.000	0.000
209	A	245	ALA	0	-0.090	-0.026	60.152	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)