FMO DATABASE

FMODB ID: Q83NY

Calculation Name: 1D02-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D02

Chain ID: A

ChEMBL ID:

UniProt ID: P43642

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	198
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2230249.462469
FMO2-HF: Nuclear repulsion	2151634.741774
FMO2-HF: Total energy	-78614.720695
FMO2-MP2: Total energy	-78849.847515

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:ACE )

Summations of interaction energy for fragment #1(A:5: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.
0.424	1.593	0.015	-0.595	-0.589	-0.003

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.010

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	SER	0	-0.033	0.008	3.860	1.629	2.182	-0.004	-0.222	-0.327	0.000
4	A	8	GLY	0	0.087	0.035	6.626	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.905	0.949	9.627	0.391	0.391	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.040	0.028	12.074	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.012	-0.007	15.225	0.045	0.045	0.000	0.000	0.000	0.000
8	A	12	TRP	0	0.051	-0.004	17.350	0.026	0.026	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.023	-0.009	19.242	0.013	0.013	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.068	0.046	20.691	0.018	0.018	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.014	-0.001	22.006	0.016	0.016	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.014	-0.016	23.885	0.015	0.015	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.031	0.018	25.525	0.012	0.012	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.003	0.014	26.373	0.009	0.009	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.921	0.973	28.153	0.085	0.085	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.023	-0.017	29.885	0.007	0.007	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.085	-0.049	31.097	0.005	0.005	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.028	-0.017	32.843	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.006	0.009	31.804	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.948	-0.965	33.180	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.042	0.016	28.487	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	ASN	0	0.010	0.002	29.618	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.058	0.014	24.928	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.003	-0.030	25.505	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.013	0.002	24.934	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.020	0.021	24.120	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.006	-0.019	19.926	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.004	0.000	20.231	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.024	0.027	20.674	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.043	-0.014	18.519	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.012	-0.006	16.197	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.904	-0.930	15.693	-0.280	-0.280	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.001	0.002	14.245	0.002	0.002	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.077	-0.030	11.468	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.922	0.958	5.773	0.961	0.961	0.000	0.000	0.000	0.000
36	A	40	TYR	0	-0.009	-0.010	10.104	0.044	0.044	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.037	0.029	13.374	0.004	0.004	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.017	-0.003	16.616	0.024	0.024	0.000	0.000	0.000	0.000
39	A	43	TYR	0	-0.092	-0.087	17.696	0.010	0.010	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.903	-0.961	22.713	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.890	0.949	26.417	0.070	0.070	0.000	0.000	0.000	0.000
42	A	46	PRO	0	-0.021	0.007	23.721	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.961	0.949	25.422	0.098	0.098	0.000	0.000	0.000	0.000
44	A	48	HIS	0	0.065	0.034	20.266	0.021	0.021	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.028	0.033	25.099	0.008	0.008	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.907	0.953	28.032	0.059	0.059	0.000	0.000	0.000	0.000
47	A	51	ASN	0	-0.018	-0.013	30.325	0.005	0.005	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.050	-0.033	29.447	0.002	0.002	0.000	0.000	0.000	0.000
49	A	53	TYR	0	0.020	-0.024	33.248	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.021	0.044	37.017	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.040	0.016	33.262	0.002	0.002	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.061	-0.025	37.582	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.011	0.008	39.407	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.021	-0.010	42.182	0.001	0.001	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.016	0.006	45.393	0.001	0.001	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.845	-0.939	48.333	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-1.001	-1.007	51.217	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.021	0.013	48.184	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.017	-0.006	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.912	0.956	50.880	0.006	0.006	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.899	-0.934	53.664	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.087	-0.022	48.267	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	PHE	0	-0.038	-0.025	50.448	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.007	-0.018	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	PRO	0	-0.037	-0.013	47.488	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.014	0.010	49.263	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.030	-0.028	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.755	-0.842	42.305	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.004	-0.004	41.580	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.074	-0.044	39.183	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.046	-0.033	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.051	-0.019	37.800	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.032	-0.018	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.012	0.002	35.633	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.035	0.020	32.875	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.057	-0.025	29.971	0.001	0.001	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.059	-0.049	30.117	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.015	0.033	26.585	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.028	0.025	28.818	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.013	0.011	22.985	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.005	0.012	21.088	0.011	0.011	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.001	0.014	16.388	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.815	-0.871	14.203	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	88	ASN	0	0.047	0.047	8.575	-0.164	-0.164	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.054	-0.067	10.655	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.936	-0.965	3.504	-2.397	-1.781	0.019	-0.373	-0.262	-0.003
87	A	91	THR	0	-0.039	-0.036	8.137	0.116	0.116	0.000	0.000	0.000	0.000
88	A	92	HIS	1	0.820	0.909	10.058	0.353	0.353	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.886	0.981	12.865	0.042	0.042	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.049	-0.046	14.853	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.004	0.017	17.690	0.023	0.023	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.021	-0.025	19.994	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.049	0.012	23.455	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.955	-0.991	25.878	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	99	ILE	0	0.041	0.023	28.674	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.837	0.919	31.534	0.050	0.050	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.959	0.987	33.113	0.064	0.064	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.052	-0.042	37.357	0.001	0.001	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.855	-0.915	40.759	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.003	-0.031	43.302	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	TRP	0	-0.098	-0.034	44.857	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.033	0.001	43.882	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.765	-0.863	46.159	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.015	-0.009	49.492	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.891	0.962	47.741	0.027	0.027	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.822	-0.905	52.098	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	111	PRO	0	-0.001	-0.027	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.015	0.000	50.484	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.005	0.000	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.052	0.030	46.521	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.856	0.916	46.817	0.022	0.022	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.034	0.000	45.991	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ASN	0	0.064	0.013	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.055	0.033	42.112	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.005	-0.009	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.854	-0.921	37.860	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.919	0.960	36.988	0.038	0.038	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.104	-0.062	33.487	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	CYS	0	0.050	0.016	33.806	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.962	0.993	33.901	0.040	0.040	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.024	-0.016	28.964	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	PHE	0	0.041	0.034	31.037	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.052	-0.018	33.286	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.072	0.020	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.020	-0.007	32.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.001	-0.007	30.990	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.034	0.033	28.472	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.978	0.992	27.283	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.004	-0.001	27.025	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	TYR	0	0.019	-0.011	24.966	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.854	0.927	22.860	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.055	-0.019	21.925	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.060	-0.041	21.914	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.005	0.014	19.773	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.057	0.036	17.587	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.015	-0.001	17.688	0.015	0.015	0.000	0.000	0.000	0.000
137	A	141	ASN	0	-0.019	-0.036	19.229	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.852	-0.910	19.211	0.042	0.042	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.930	-0.986	21.219	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.908	-0.883	21.641	0.026	0.026	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.064	-0.011	20.823	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.037	-0.017	24.069	0.002	0.002	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.000	-0.006	22.591	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	148	PHE	0	-0.009	-0.005	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.017	0.007	22.489	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.037	-0.013	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.027	0.021	27.034	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	PHE	0	0.000	-0.013	29.886	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.837	-0.943	31.725	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.058	0.023	35.302	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.848	-0.929	38.928	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.027	0.002	38.018	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.043	-0.036	35.304	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.793	0.860	38.063	0.030	0.030	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.747	-0.832	40.863	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	160	PRO	0	-0.002	-0.010	42.312	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.956	0.977	43.905	0.018	0.018	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.870	0.929	40.912	0.024	0.024	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.029	0.028	37.607	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.902	0.952	38.633	0.016	0.016	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.804	-0.881	40.390	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	166	ILE	0	0.001	0.000	35.019	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.038	-0.026	35.640	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	PHE	0	-0.023	-0.023	36.348	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	TRP	0	-0.022	-0.023	36.776	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.012	-0.007	30.126	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.845	-0.893	32.922	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	HIS	1	0.869	0.937	29.748	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.003	0.004	27.337	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.030	-0.035	29.504	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.815	-0.899	24.604	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.023	-0.021	24.425	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	TYR	0	-0.041	-0.035	26.936	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.001	0.011	27.314	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	MET	0	-0.045	-0.012	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	TRP	0	-0.001	-0.002	29.655	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.874	0.924	32.129	0.037	0.037	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.039	0.003	35.117	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.018	-0.012	36.913	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.815	-0.876	32.035	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.034	-0.007	29.240	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.079	0.022	27.399	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.991	-0.992	24.271	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.881	0.924	24.788	0.049	0.049	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.009	0.014	24.874	0.002	0.002	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.003	-0.014	20.093	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	191	GLN	0	0.016	-0.007	21.030	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	192	HIS	0	0.008	0.024	21.990	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.046	0.014	15.501	0.006	0.006	0.000	0.000	0.000	0.000
190	A	194	ASN	0	0.026	0.010	16.217	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.978	-0.987	17.394	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.886	0.949	19.992	0.052	0.052	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.016	-0.014	19.175	0.007	0.007	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.806	0.905	12.504	0.227	0.227	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.935	0.980	13.386	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.099	-0.089	13.875	0.014	0.014	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.071	-0.046	13.227	0.001	0.001	0.000	0.000	0.000	0.000
198	A	202	ASP	-2	-1.788	-1.884	9.594	-0.131	-0.131	0.000	0.000	0.000	0.000

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