FMO DATABASE

FMODB ID: 2KZ7R

Calculation Name: 3DR5-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DR5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NRD3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	218
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2365324.574836
FMO2-HF: Nuclear repulsion	2284328.203869
FMO2-HF: Total energy	-80996.370967
FMO2-MP2: Total energy	-81234.917732

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-0.44	1.06	0.035	-0.857	-0.679	-0.003

Interaction energy analysis for fragmet #1(A:2:ACE )

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 : 0.002

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	4	ALA	0	0.044	0.016	3.844	0.666	1.673	-0.006	-0.469	-0.533	-0.001
4	A	5	PHE	0	0.027	0.022	4.382	0.153	0.293	0.000	-0.015	-0.126	0.000
5	A	6	GLU	-1	-0.845	-0.938	3.468	-2.935	-2.582	0.041	-0.373	-0.020	-0.002
6	A	7	TYR	0	0.013	0.057	6.905	0.131	0.131	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.001	0.010	9.189	0.102	0.102	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.953	0.973	6.714	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.030	-0.041	10.035	0.023	0.023	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.038	-0.005	12.385	0.030	0.030	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.033	0.000	14.142	0.023	0.023	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.912	-0.966	13.465	0.021	0.021	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.140	-0.078	15.969	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.045	-0.025	17.921	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.053	-0.014	18.901	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.991	-0.991	21.269	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.030	-0.015	22.829	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.779	-0.888	24.946	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.002	-0.011	26.540	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.014	0.004	28.527	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.007	-0.007	23.258	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.016	-0.014	23.752	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.910	0.955	24.836	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.008	-0.007	25.812	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.812	0.893	17.854	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.927	-0.962	22.283	0.018	0.018	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.825	-0.910	24.298	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.056	-0.042	22.520	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.011	0.005	20.801	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.942	-0.966	22.136	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.101	-0.053	25.465	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.040	-0.007	22.122	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.092	-0.048	22.467	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.005	-0.007	19.184	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.032	0.008	18.525	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.008	0.007	16.654	0.012	0.012	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.793	-0.881	12.432	0.180	0.180	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.739	-0.853	15.558	0.034	0.034	0.000	0.000	0.000	0.000
39	A	40	MET	0	0.004	0.008	12.641	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.019	-0.029	14.851	0.012	0.012	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.008	0.002	17.187	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.006	-0.012	19.331	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.008	0.006	18.579	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.035	-0.025	20.998	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.000	-0.014	23.383	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.029	-0.009	23.427	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.015	-0.007	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.016	0.017	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.005	0.010	28.720	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.107	-0.048	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.044	-0.032	29.483	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.029	-0.004	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.052	0.034	35.776	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.056	-0.034	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.035	-0.017	40.570	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.090	-0.054	36.365	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.013	-0.007	38.658	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.030	0.017	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.016	0.002	30.562	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.021	-0.011	31.186	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.008	0.013	27.826	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.033	-0.031	27.868	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.042	0.008	23.759	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.051	0.027	24.692	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.036	0.034	23.751	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.021	-0.026	25.484	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.030	0.012	28.059	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.042	0.028	20.605	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.004	-0.002	22.616	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.024	-0.019	24.764	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.009	0.010	26.942	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.046	-0.028	20.815	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.011	-0.002	25.874	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.062	-0.046	28.101	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.016	0.022	26.872	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.023	-0.001	29.651	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.062	-0.031	30.583	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.035	0.031	33.107	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.883	-0.950	36.701	0.025	0.025	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.119	-0.051	39.069	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.003	0.005	36.576	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.047	-0.029	37.537	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.034	0.035	30.384	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.043	-0.038	33.980	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.017	0.000	31.876	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.020	-0.012	31.542	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.746	-0.873	29.973	0.078	0.078	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.033	-0.017	31.780	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.845	-0.908	31.898	0.054	0.054	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.033	-0.030	34.314	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.918	-0.964	32.404	0.043	0.043	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.912	0.940	28.983	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.027	0.028	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.875	0.920	35.028	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.053	0.022	29.658	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.012	0.015	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.890	0.936	32.226	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.062	-0.019	34.154	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.103	0.073	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.039	-0.022	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.907	0.958	34.175	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.969	-0.988	33.595	0.017	0.017	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.033	0.032	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.008	-0.003	34.145	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.038	-0.019	31.619	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.009	-0.031	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.023	-0.018	39.357	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.025	0.019	40.846	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.921	0.974	35.659	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.022	0.027	34.658	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.916	0.974	36.618	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.009	-0.013	32.440	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.019	-0.009	36.150	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.013	-0.009	36.156	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.023	-0.019	36.082	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.987	1.012	34.069	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.065	0.005	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.008	-0.013	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.897	-0.920	34.750	0.057	0.057	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.025	-0.030	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	MET	0	0.028	0.024	31.699	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.040	-0.008	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.873	0.917	40.361	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.047	0.005	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.006	0.002	40.730	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.047	0.000	39.897	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.927	-0.971	38.729	0.045	0.045	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.001	0.012	38.772	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.017	-0.005	34.208	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.077	0.063	32.426	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.004	-0.004	26.332	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.006	0.004	28.722	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.042	0.028	20.779	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.002	-0.007	24.476	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.030	-0.016	18.757	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.021	-0.021	23.111	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.042	0.021	22.548	0.018	0.018	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.061	0.015	20.806	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.036	-0.023	23.057	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.921	-0.952	26.362	0.099	0.099	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.036	-0.009	21.482	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.985	0.998	26.160	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.022	0.016	28.765	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.009	-0.004	26.400	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.010	0.011	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.865	-0.931	29.820	0.084	0.084	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.056	-0.026	33.019	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.017	-0.013	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.003	0.012	29.573	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.014	-0.006	33.521	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.024	0.019	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.016	0.012	29.965	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.908	0.978	34.664	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.909	0.940	34.400	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.041	-0.016	32.610	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.025	-0.008	31.657	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.004	-0.003	26.245	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.002	0.019	26.050	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.018	-0.021	21.301	0.009	0.009	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.017	-0.015	21.632	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.047	0.006	18.341	0.023	0.023	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.858	-0.939	15.032	0.294	0.294	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.006	0.003	16.359	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.033	-0.001	14.357	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.010	0.002	14.499	0.028	0.028	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.864	-0.952	9.426	0.869	0.869	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.076	-0.028	9.982	0.145	0.145	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.099	-0.049	12.325	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.062	-0.040	14.054	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.003	-0.017	16.156	0.012	0.012	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.830	-0.918	14.947	0.337	0.337	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.053	-0.024	18.173	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.024	-0.016	17.480	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.977	0.996	12.471	-0.422	-0.422	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.886	0.955	19.221	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.805	-0.909	20.883	0.199	0.199	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.772	0.859	21.517	-0.170	-0.170	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.767	-0.890	21.312	0.169	0.169	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.009	0.013	18.750	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.044	-0.018	20.759	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.013	0.024	24.082	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.040	0.007	19.829	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	ARG	0	0.030	0.031	19.572	0.016	0.016	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.915	-0.948	22.193	0.116	0.116	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.018	0.015	23.404	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.811	-0.892	20.199	0.219	0.219	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.991	-1.002	22.713	0.122	0.122	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.032	-0.023	25.265	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.009	-0.009	23.582	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.786	0.867	21.844	-0.175	-0.175	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.078	-0.034	26.128	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.007	0.007	29.168	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.919	-0.963	30.886	0.073	0.073	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.043	-0.020	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.005	0.006	28.839	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.053	-0.021	26.667	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.036	0.011	21.877	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.018	0.001	20.233	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.864	0.929	16.685	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.007	-0.012	14.684	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.009	0.010	9.427	0.026	0.026	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.000	-0.002	10.525	0.017	0.017	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.032	0.028	11.772	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.024	0.029	10.448	0.112	0.112	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.010	-0.025	12.106	0.014	0.014	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.023	-0.005	13.545	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.045	0.012	16.738	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.025	-0.010	19.762	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.026	0.006	22.491	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.028	-0.024	25.675	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.850	0.926	28.450	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.037	0.030	32.051	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.006	-0.015	33.174	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-1.027	-1.011	36.324	0.041	0.041	0.000	0.000	0.000	0.000
215	A	216	HIS	0	0.021	0.004	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.033	0.025	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.072	-0.057	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	NME	0	0.050	0.051	37.140	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:2:ACE )