FMO DATABASE

FMODB ID: JM839

Calculation Name: 3GVZ-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NWB3

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	264
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3500947.172042
FMO2-HF: Nuclear repulsion	3402013.063379
FMO2-HF: Total energy	-98934.108663
FMO2-MP2: Total energy	-99228.748798

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:25:ACE )

Summations of interaction energy for fragment #1(A:25: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.
6.475	-5.878	24.48	-7.003	-5.121	-0.015

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.043

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	27	THR	0	0.042	0.045	3.901	1.171	1.750	-0.003	-0.213	-0.363	0.000
4	A	28	LEU	0	-0.018	-0.009	7.287	0.021	0.021	0.000	0.000	0.000	0.000
5	A	29	TRP	0	0.009	-0.014	10.153	0.065	0.065	0.000	0.000	0.000	0.000
6	A	30	GLY	0	0.035	0.026	13.707	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	31	ALA	0	0.012	0.006	17.328	0.020	0.020	0.000	0.000	0.000	0.000
8	A	32	ALA	0	0.032	0.015	20.974	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	33	GLY	0	0.109	0.062	24.083	0.006	0.006	0.000	0.000	0.000	0.000
10	A	34	THR	0	-0.014	-0.013	27.572	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	35	ALA	0	0.005	0.013	24.105	0.001	0.001	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.088	-0.061	24.173	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	37	MET	0	-0.014	-0.006	26.009	0.010	0.010	0.000	0.000	0.000	0.000
14	A	38	GLU	-1	-0.869	-0.939	25.442	-0.137	-0.137	0.000	0.000	0.000	0.000
15	A	39	GLY	0	0.021	0.017	26.757	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	40	SER	0	-0.020	-0.007	22.367	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	41	LEU	0	-0.015	0.015	19.781	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.041	-0.014	14.743	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.011	-0.001	13.909	0.000	0.000	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.824	0.918	6.902	0.975	0.975	0.000	0.000	0.000	0.000
21	A	45	ASN	0	0.007	-0.005	7.800	0.219	0.219	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.829	0.899	6.211	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.739	-0.849	3.104	-2.787	-2.310	0.094	-0.173	-0.398	-0.001
24	A	48	TRP	0	-0.053	-0.038	3.427	-0.923	-0.400	0.059	-0.408	-0.173	-0.003
25	A	49	LYS	1	0.991	1.016	5.181	-0.033	-0.031	0.000	-0.002	0.000	0.000
26	A	50	PRO	0	0.005	0.020	8.130	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	51	ASP	-1	-0.901	-0.973	11.031	0.054	0.054	0.000	0.000	0.000	0.000
28	A	52	HIS	0	-0.010	0.008	8.761	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.057	-0.024	13.938	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	54	GLN	0	-0.058	-0.071	11.729	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	55	SER	0	-0.036	-0.041	15.106	0.019	0.019	0.000	0.000	0.000	0.000
32	A	56	LEU	0	-0.002	0.015	17.354	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.825	0.898	19.162	0.145	0.145	0.000	0.000	0.000	0.000
34	A	58	LEU	0	0.021	0.035	21.266	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.072	-0.045	21.376	0.008	0.008	0.000	0.000	0.000	0.000
36	A	60	HIS	0	-0.006	-0.026	25.220	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.049	-0.013	25.927	0.004	0.004	0.000	0.000	0.000	0.000
38	A	62	GLU	-1	-0.902	-0.949	28.043	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	63	HIS	0	-0.018	-0.013	29.895	0.001	0.001	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.052	0.017	27.943	0.000	0.000	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.084	-0.035	26.355	0.000	0.000	0.000	0.000	0.000	0.000
42	A	66	ALA	0	0.051	0.034	26.432	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	67	TYR	0	-0.012	-0.047	20.458	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	68	LEU	0	-0.010	0.014	20.450	0.003	0.003	0.000	0.000	0.000	0.000
45	A	69	GLY	0	-0.015	-0.018	17.469	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.021	0.003	11.984	0.006	0.006	0.000	0.000	0.000	0.000
47	A	71	TYR	0	-0.022	-0.028	13.398	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	72	ALA	0	-0.001	0.014	11.770	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	73	ASP	-1	-0.785	-0.883	13.862	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	74	ASN	0	0.036	0.028	15.940	0.013	0.013	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.055	0.021	13.665	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	76	SER	0	0.017	0.000	11.782	0.017	0.017	0.000	0.000	0.000	0.000
53	A	77	GLU	-1	-0.945	-0.965	9.208	0.376	0.376	0.000	0.000	0.000	0.000
54	A	78	PRO	0	0.020	0.030	11.721	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.013	0.004	14.409	0.024	0.024	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.011	-0.008	13.966	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	81	LYS	1	0.822	0.907	8.575	0.155	0.155	0.000	0.000	0.000	0.000
58	A	82	ALA	0	-0.016	-0.023	10.655	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.063	0.020	13.315	0.033	0.033	0.000	0.000	0.000	0.000
60	A	84	VAL	0	-0.001	0.002	17.068	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	85	ASN	0	0.020	0.024	20.288	0.004	0.004	0.000	0.000	0.000	0.000
62	A	86	GLN	0	0.030	0.001	23.730	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	87	LYS	1	0.853	0.952	26.708	0.063	0.063	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.037	0.029	25.120	0.003	0.003	0.000	0.000	0.000	0.000
65	A	89	LEU	0	-0.041	0.004	20.261	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	90	ALA	0	0.018	-0.009	18.237	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	91	VAL	0	0.014	0.007	14.102	0.010	0.010	0.000	0.000	0.000	0.000
68	A	92	VAL	0	-0.019	0.004	10.759	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.014	-0.003	9.393	0.048	0.048	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.016	-0.013	5.462	-0.317	-0.317	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.872	-0.950	3.701	1.845	2.101	0.003	-0.051	-0.208	0.000
72	A	96	ALA	0	0.076	0.029	5.311	0.328	0.328	0.000	0.000	0.000	0.000
73	A	97	SER	0	-0.034	-0.052	4.571	-0.027	0.066	0.000	-0.011	-0.081	0.000
74	A	98	SER	0	-0.014	0.010	7.163	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	99	LEU	0	0.012	0.024	9.825	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	100	PRO	0	0.053	0.005	11.260	0.091	0.091	0.000	0.000	0.000	0.000
77	A	101	ARG	1	0.993	0.970	11.008	-0.412	-0.412	0.000	0.000	0.000	0.000
78	A	102	ALA	0	-0.016	0.013	12.797	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	103	LEU	0	0.055	0.023	15.557	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.870	0.977	7.433	-1.035	-1.035	0.000	0.000	0.000	0.000
81	A	105	ALA	0	0.018	0.008	10.657	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.814	-0.892	12.411	0.153	0.153	0.000	0.000	0.000	0.000
83	A	107	SER	0	-0.062	-0.032	15.887	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	108	ALA	0	0.039	0.025	17.282	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	109	ARG	1	0.839	0.906	17.648	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	110	HIS	0	0.034	0.003	18.377	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.018	0.004	15.493	0.012	0.012	0.000	0.000	0.000	0.000
88	A	112	VAL	0	-0.004	-0.032	15.815	0.001	0.001	0.000	0.000	0.000	0.000
89	A	113	LEU	0	0.008	0.001	12.008	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	114	THR	0	0.038	0.016	16.046	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.913	0.965	19.156	0.009	0.009	0.000	0.000	0.000	0.000
92	A	116	LEU	0	-0.005	0.000	17.024	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	117	LEU	0	-0.003	-0.002	17.487	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	118	ARG	1	0.891	0.946	21.337	0.043	0.043	0.000	0.000	0.000	0.000
95	A	119	ASP	-1	-0.846	-0.901	24.372	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.023	-0.009	23.553	0.006	0.006	0.000	0.000	0.000	0.000
97	A	121	GLY	0	-0.002	-0.008	24.795	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	122	SER	0	0.033	0.012	25.826	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.023	0.007	21.048	0.005	0.005	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.820	-0.897	24.507	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	125	GLU	-1	-0.908	-0.963	26.902	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	126	VAL	0	-0.041	-0.030	20.932	0.005	0.005	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.041	-0.038	24.395	0.007	0.007	0.000	0.000	0.000	0.000
104	A	128	SER	0	0.012	0.028	25.498	0.008	0.008	0.000	0.000	0.000	0.000
105	A	129	ALA	0	-0.038	-0.008	26.262	0.005	0.005	0.000	0.000	0.000	0.000
106	A	130	ALA	0	0.076	0.023	22.987	0.002	0.002	0.000	0.000	0.000	0.000
107	A	131	ASP	-1	-0.895	-0.939	23.217	0.024	0.024	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.914	0.947	24.740	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.049	-0.007	20.897	0.006	0.006	0.000	0.000	0.000	0.000
110	A	134	PHE	0	0.038	-0.022	17.760	0.000	0.000	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.012	0.026	19.868	0.014	0.014	0.000	0.000	0.000	0.000
112	A	136	GLN	0	-0.026	-0.013	21.715	0.010	0.010	0.000	0.000	0.000	0.000
113	A	137	ALA	0	-0.064	-0.026	16.771	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	138	ARG	1	0.939	0.994	12.356	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.003	-0.004	12.535	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	140	VAL	0	-0.103	-0.057	8.980	0.020	0.020	0.000	0.000	0.000	0.000
117	A	141	PHE	0	-0.041	0.019	6.911	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	142	LEU	0	0.002	0.006	9.901	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	143	LEU	0	0.016	0.005	12.489	0.024	0.024	0.000	0.000	0.000	0.000
120	A	144	LEU	0	0.011	-0.009	14.086	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	145	ALA	0	-0.008	-0.009	17.336	0.004	0.004	0.000	0.000	0.000	0.000
122	A	146	ASP	-1	-0.784	-0.898	19.986	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.029	0.034	23.608	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	148	GLY	0	-0.029	-0.016	26.723	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	GLY	0	-0.009	-0.008	24.296	0.006	0.006	0.000	0.000	0.000	0.000
126	A	150	LEU	0	-0.022	-0.012	18.956	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	151	MET	0	-0.015	-0.014	19.002	0.023	0.023	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.009	0.001	14.073	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	153	VAL	0	-0.018	-0.018	15.037	0.023	0.023	0.000	0.000	0.000	0.000
130	A	154	GLU	-1	-0.813	-0.885	12.898	0.076	0.076	0.000	0.000	0.000	0.000
131	A	155	ILE	0	0.020	0.012	13.825	0.003	0.003	0.000	0.000	0.000	0.000
132	A	156	GLY	0	0.065	0.020	14.054	0.044	0.044	0.000	0.000	0.000	0.000
133	A	157	GLN	0	-0.015	-0.009	16.118	0.008	0.008	0.000	0.000	0.000	0.000
134	A	158	HIS	1	0.913	0.956	17.893	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	159	GLY	0	0.055	0.037	20.187	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.915	0.965	19.961	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.007	-0.006	18.436	0.010	0.010	0.000	0.000	0.000	0.000
138	A	162	ARG	1	0.973	1.008	18.197	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	163	LEU	0	0.009	-0.007	18.319	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	164	ILE	0	-0.024	-0.006	18.387	0.006	0.006	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.908	0.950	20.277	0.041	0.041	0.000	0.000	0.000	0.000
142	A	166	GLN	0	0.070	0.050	21.739	0.004	0.004	0.000	0.000	0.000	0.000
143	A	167	GLN	0	0.001	-0.019	23.575	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	168	SER	0	-0.049	-0.023	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	GLY	0	0.065	0.045	24.205	0.008	0.008	0.000	0.000	0.000	0.000
146	A	170	THR	0	-0.032	-0.013	19.291	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	171	LEU	0	0.011	0.001	16.625	0.019	0.019	0.000	0.000	0.000	0.000
148	A	172	ALA	0	0.014	-0.001	12.847	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	173	HIS	1	0.801	0.907	8.695	0.083	0.083	0.000	0.000	0.000	0.000
150	A	174	THR	0	0.004	0.004	5.623	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	175	ASN	0	0.028	0.002	2.219	-0.272	-2.231	6.866	-3.174	-1.732	-0.020
152	A	176	HIS	0	0.050	0.046	5.389	0.222	0.291	0.000	-0.002	-0.067	0.000
153	A	177	TYR	0	-0.027	-0.022	8.863	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	178	ALA	0	-0.046	-0.015	12.401	0.004	0.004	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.817	-0.928	14.874	0.073	0.073	0.000	0.000	0.000	0.000
156	A	180	THR	0	-0.024	-0.026	16.540	0.013	0.013	0.000	0.000	0.000	0.000
157	A	181	SER	0	0.010	0.013	17.857	0.009	0.009	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.100	-0.032	16.670	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.033	-0.042	14.101	0.017	0.017	0.000	0.000	0.000	0.000
160	A	184	ASP	-1	-0.909	-0.956	18.600	0.119	0.119	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.000	0.002	19.241	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	186	ALA	0	-0.034	-0.009	17.973	0.017	0.017	0.000	0.000	0.000	0.000
163	A	187	GLN	0	0.074	0.040	12.089	0.066	0.066	0.000	0.000	0.000	0.000
164	A	188	THR	0	-0.023	-0.013	10.958	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	189	ILE	0	-0.001	0.000	9.662	0.140	0.140	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.011	0.015	7.137	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	191	PRO	0	0.056	0.010	8.151	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	192	SER	0	0.031	-0.037	5.156	-0.133	-0.133	0.000	0.000	0.000	0.000
169	A	193	SER	0	-0.019	-0.035	5.081	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	194	GLN	0	-0.036	-0.001	6.123	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	195	ALA	0	0.056	0.022	9.883	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	196	ARG	1	0.845	0.890	2.894	-0.027	0.522	0.155	-0.345	-0.359	-0.001
173	A	197	LEU	0	-0.069	-0.026	9.101	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.885	-0.966	10.551	0.011	0.011	0.000	0.000	0.000	0.000
175	A	199	ARG	1	0.865	0.946	12.263	0.155	0.155	0.000	0.000	0.000	0.000
176	A	200	ILE	0	-0.017	-0.032	11.124	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	ARG	1	0.955	0.975	13.968	0.081	0.081	0.000	0.000	0.000	0.000
178	A	202	PHE	0	0.062	0.046	15.980	0.008	0.008	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.032	-0.029	15.674	0.005	0.005	0.000	0.000	0.000	0.000
180	A	204	LEU	0	-0.068	-0.030	15.967	0.002	0.002	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.938	-0.967	19.387	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	206	GLN	0	-0.098	-0.023	21.918	0.018	0.018	0.000	0.000	0.000	0.000
183	A	207	HIS	0	-0.041	-0.022	23.564	0.016	0.016	0.000	0.000	0.000	0.000
184	A	208	PRO	0	-0.005	0.000	24.878	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.002	0.005	25.945	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	210	HIS	1	0.814	0.902	21.993	0.139	0.139	0.000	0.000	0.000	0.000
187	A	211	THR	0	0.031	0.010	23.213	0.004	0.004	0.000	0.000	0.000	0.000
188	A	212	LEU	0	0.047	0.015	20.568	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	213	SER	0	-0.005	-0.004	20.992	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.806	-0.926	21.006	-0.179	-0.179	0.000	0.000	0.000	0.000
191	A	215	PHE	0	0.048	0.001	17.119	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.973	-0.988	17.057	-0.285	-0.285	0.000	0.000	0.000	0.000
193	A	217	ARG	1	0.989	1.003	17.659	0.134	0.134	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.013	0.008	15.899	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	219	SER	0	-0.067	-0.032	12.919	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	220	ARG	1	0.899	0.946	12.935	0.224	0.224	0.000	0.000	0.000	0.000
197	A	221	ASP	-1	-0.784	-0.871	14.292	-0.173	-0.173	0.000	0.000	0.000	0.000
198	A	222	ARG	1	0.886	0.929	13.804	0.175	0.175	0.000	0.000	0.000	0.000
199	A	223	HIS	0	-0.001	0.011	15.162	0.026	0.026	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.869	-0.946	13.454	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	225	GLY	0	-0.007	-0.006	13.203	0.008	0.008	0.000	0.000	0.000	0.000
202	A	226	PRO	0	0.032	0.021	12.501	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	227	ASP	-1	-0.795	-0.914	8.800	0.118	0.118	0.000	0.000	0.000	0.000
204	A	228	ASN	0	-0.038	0.010	7.854	0.085	0.085	0.000	0.000	0.000	0.000
205	A	229	SER	0	0.028	0.040	9.781	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.025	-0.029	8.742	-0.146	-0.146	0.000	0.000	0.000	0.000
207	A	231	TRP	0	-0.032	0.008	8.844	-0.296	-0.296	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.762	0.952	1.747	7.938	-5.259	17.305	-2.563	-1.545	0.010
209	A	233	SER	0	-0.074	-0.066	9.157	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	GLY	0	0.033	0.028	9.731	0.050	0.050	0.000	0.000	0.000	0.000
211	A	235	ARG	1	0.878	0.945	7.732	-0.526	-0.526	0.000	0.000	0.000	0.000
212	A	236	GLU	-1	-0.937	-0.973	3.982	1.108	1.363	0.001	-0.061	-0.195	0.000
213	A	237	HIS	0	-0.025	-0.014	6.824	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	238	THR	0	0.026	-0.015	7.277	-0.153	-0.153	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.076	-0.028	8.281	0.214	0.214	0.000	0.000	0.000	0.000
216	A	240	ALA	0	0.037	0.006	10.154	0.140	0.140	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.032	0.027	10.684	-0.176	-0.176	0.000	0.000	0.000	0.000
218	A	242	TRP	0	-0.021	-0.021	12.449	0.086	0.086	0.000	0.000	0.000	0.000
219	A	243	ARG	1	0.920	0.984	14.252	0.313	0.313	0.000	0.000	0.000	0.000
220	A	244	ILE	0	-0.014	-0.003	17.008	0.024	0.024	0.000	0.000	0.000	0.000
221	A	245	ALA	0	0.054	0.023	19.963	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.055	-0.027	21.762	0.007	0.007	0.000	0.000	0.000	0.000
223	A	247	PRO	0	0.022	0.018	25.169	0.007	0.007	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.040	0.004	28.723	0.002	0.002	0.000	0.000	0.000	0.000
225	A	249	GLY	0	-0.028	-0.008	31.128	0.002	0.002	0.000	0.000	0.000	0.000
226	A	250	ALA	0	0.007	0.004	31.567	0.003	0.003	0.000	0.000	0.000	0.000
227	A	251	PRO	0	-0.025	-0.012	30.099	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	252	PRO	0	0.009	0.021	24.605	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	253	ARG	1	0.899	0.960	24.805	0.139	0.139	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.048	-0.014	18.251	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	255	GLN	0	0.017	0.000	20.085	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	LEU	0	-0.050	-0.030	14.720	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	257	THR	0	0.019	0.028	15.672	0.026	0.026	0.000	0.000	0.000	0.000
234	A	258	LEU	0	-0.043	-0.025	14.505	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.050	0.019	13.204	0.051	0.051	0.000	0.000	0.000	0.000
236	A	260	ASN	0	-0.004	0.013	13.473	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.078	0.041	13.191	0.017	0.017	0.000	0.000	0.000	0.000
238	A	262	GLY	0	-0.019	-0.009	15.687	0.022	0.022	0.000	0.000	0.000	0.000
239	A	263	ARG	1	0.887	0.943	18.708	0.122	0.122	0.000	0.000	0.000	0.000
240	A	264	ALA	0	0.013	0.016	19.426	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	265	GLU	-1	-0.825	-0.925	17.199	-0.294	-0.294	0.000	0.000	0.000	0.000
242	A	266	ARG	1	0.802	0.901	19.093	0.181	0.181	0.000	0.000	0.000	0.000
243	A	267	ASP	-1	-0.810	-0.911	19.394	-0.264	-0.264	0.000	0.000	0.000	0.000
244	A	268	GLY	0	-0.051	-0.026	20.551	0.023	0.023	0.000	0.000	0.000	0.000
245	A	269	ASP	-1	-0.830	-0.928	21.788	-0.171	-0.171	0.000	0.000	0.000	0.000
246	A	270	TYR	0	-0.027	-0.022	21.543	0.010	0.010	0.000	0.000	0.000	0.000
247	A	271	ALA	0	0.056	0.028	25.666	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.051	-0.015	23.133	0.006	0.006	0.000	0.000	0.000	0.000
249	A	273	ASP	-1	-0.798	-0.895	27.484	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	274	SER	0	0.023	-0.025	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	275	ALA	0	0.018	0.019	33.418	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	PHE	0	-0.012	-0.006	24.866	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	277	TRP	0	-0.028	-0.019	23.569	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	ALA	0	0.012	0.013	29.938	0.004	0.004	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.073	-0.007	28.478	0.006	0.006	0.000	0.000	0.000	0.000
256	A	280	PRO	0	0.034	0.003	30.975	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	281	ALA	0	0.017	0.022	27.242	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.957	0.971	26.624	0.085	0.085	0.000	0.000	0.000	0.000
259	A	283	THR	0	-0.011	-0.010	22.099	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.016	-0.005	23.046	0.007	0.007	0.000	0.000	0.000	0.000
261	A	285	LEU	0	-0.033	0.010	18.885	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	286	PRO	0	0.026	-0.005	19.800	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	287	LYS	1	1.004	0.980	22.367	0.120	0.120	0.000	0.000	0.000	0.000
264	A	288	NME	0	0.017	0.028	25.789	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )