FMO DATABASE

FMODB ID: ZVZ9N

Calculation Name: 3ABH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ABH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNF0

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3186111.239521
FMO2-HF: Nuclear repulsion	3065183.953021
FMO2-HF: Total energy	-120927.2865
FMO2-MP2: Total energy	-121275.176262

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:ASP)

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

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.
-130.093	-128.205	5.761	-3.228	-4.421	0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.980

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	PHE	0	0.014	-0.005	3.799	-3.407	-1.467	-0.022	-0.972	-0.946	0.005
4	A	19	TRP	0	0.007	0.005	6.711	-3.220	-3.220	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.946	-0.951	2.085	35.727	35.537	3.077	-1.153	-1.734	0.004
6	A	21	VAL	0	-0.006	-0.026	5.483	-1.983	-1.983	0.000	0.000	0.000	0.000
7	A	22	GLY	0	-0.017	-0.009	7.696	1.146	1.146	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.045	-0.028	2.481	-12.031	-11.893	2.706	-1.103	-1.741	0.013
9	A	24	TYR	0	-0.010	0.006	6.834	1.300	1.300	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.979	0.984	7.050	-33.563	-33.563	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.916	0.962	8.098	-28.212	-28.212	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.024	0.006	10.163	-0.943	-0.943	0.000	0.000	0.000	0.000
13	A	28	VAL	0	0.034	0.022	12.817	-1.494	-1.494	0.000	0.000	0.000	0.000
14	A	29	LYS	1	0.847	0.896	12.611	-22.075	-22.075	0.000	0.000	0.000	0.000
15	A	30	ARG	1	0.833	0.919	14.639	-19.915	-19.915	0.000	0.000	0.000	0.000
16	A	31	ILE	0	0.033	0.032	16.276	-0.983	-0.983	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.873	-0.940	18.472	14.510	14.510	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.852	-0.925	16.298	17.990	17.990	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.039	0.025	19.648	-0.545	-0.545	0.000	0.000	0.000	0.000
20	A	35	HIS	1	0.928	0.973	21.978	-12.454	-12.454	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.850	0.903	20.206	-14.931	-14.931	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.010	0.005	20.292	-0.369	-0.369	0.000	0.000	0.000	0.000
23	A	38	CYS	0	-0.041	-0.001	24.513	-0.474	-0.474	0.000	0.000	0.000	0.000
24	A	39	SER	0	-0.028	-0.023	27.398	-0.505	-0.505	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.823	-0.889	24.536	12.457	12.457	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.010	0.000	28.013	-0.333	-0.333	0.000	0.000	0.000	0.000
27	A	42	MET	0	-0.019	0.000	29.812	-0.294	-0.294	0.000	0.000	0.000	0.000
28	A	43	ASN	0	0.024	0.003	30.245	-0.630	-0.630	0.000	0.000	0.000	0.000
29	A	44	CYS	0	0.013	0.021	30.632	-0.339	-0.339	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.048	0.019	32.704	-0.291	-0.291	0.000	0.000	0.000	0.000
31	A	46	HIS	0	-0.023	-0.041	35.601	-0.389	-0.389	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.983	-1.002	33.887	9.172	9.172	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.884	0.943	36.913	-8.392	-8.392	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.031	0.001	38.539	-0.260	-0.260	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.884	0.943	38.005	-8.396	-8.396	0.000	0.000	0.000	0.000
36	A	51	ILE	0	0.022	0.016	38.871	-0.206	-0.206	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.787	-0.857	42.310	7.285	7.285	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.967	0.975	44.749	-6.757	-6.757	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.017	-0.003	45.908	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	55	TYR	0	0.032	0.018	47.083	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.030	0.013	48.818	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.110	-0.065	50.586	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	58	GLN	0	0.009	-0.008	50.603	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.007	0.019	52.141	-0.137	-0.137	0.000	0.000	0.000	0.000
45	A	60	THR	0	0.004	0.005	55.008	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.910	-0.943	55.189	5.777	5.777	0.000	0.000	0.000	0.000
47	A	62	TRP	0	-0.018	-0.003	57.303	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	63	ALA	0	0.059	0.025	59.073	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.937	0.965	59.446	-5.474	-5.474	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.935	0.965	61.389	-5.237	-5.237	0.000	0.000	0.000	0.000
51	A	66	TRP	0	0.033	-0.004	61.726	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.887	0.947	63.644	-5.080	-5.080	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.025	-0.016	66.941	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.087	-0.047	65.835	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.029	-0.015	67.815	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.893	-0.945	70.537	4.557	4.557	0.000	0.000	0.000	0.000
57	A	72	LYS	1	0.874	0.935	72.276	-4.557	-4.557	0.000	0.000	0.000	0.000
58	A	73	GLY	0	-0.017	0.013	73.444	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	74	PRO	0	-0.011	-0.022	74.645	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.063	-0.019	73.174	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.059	0.028	75.402	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.027	0.012	76.878	0.013	0.013	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.020	-0.029	75.464	0.079	0.079	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.012	0.009	72.725	0.083	0.083	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.899	-0.945	71.947	4.469	4.469	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.915	0.948	70.976	-4.264	-4.264	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.022	0.028	69.262	0.079	0.079	0.000	0.000	0.000	0.000
68	A	83	TRP	0	-0.027	-0.010	65.579	0.071	0.071	0.000	0.000	0.000	0.000
69	A	84	MET	0	0.011	0.001	66.156	0.136	0.136	0.000	0.000	0.000	0.000
70	A	85	ALA	0	0.007	0.008	65.489	0.067	0.067	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.015	-0.007	60.944	0.107	0.107	0.000	0.000	0.000	0.000
72	A	87	MET	0	-0.042	-0.008	61.023	0.083	0.083	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.006	0.001	61.393	0.051	0.051	0.000	0.000	0.000	0.000
74	A	89	GLU	-1	-0.849	-0.901	56.432	5.828	5.828	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.043	0.020	56.638	0.115	0.115	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.864	-0.924	56.182	5.339	5.339	0.000	0.000	0.000	0.000
77	A	92	ARG	1	0.838	0.900	56.753	-5.349	-5.349	0.000	0.000	0.000	0.000
78	A	93	VAL	0	0.028	0.007	51.886	0.145	0.145	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.027	-0.022	52.043	0.221	0.221	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.816	-0.890	52.009	5.755	5.755	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.002	0.019	50.452	0.117	0.117	0.000	0.000	0.000	0.000
82	A	97	HIS	1	0.860	0.911	46.192	-6.683	-6.683	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.057	-0.018	47.238	0.187	0.187	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.912	-0.961	48.116	6.578	6.578	0.000	0.000	0.000	0.000
85	A	100	VAL	0	0.009	0.020	43.005	0.159	0.159	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.914	0.964	43.478	-6.923	-6.923	0.000	0.000	0.000	0.000
87	A	102	ALA	0	-0.028	-0.032	43.688	0.152	0.152	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.058	0.039	43.579	0.058	0.058	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.030	-0.009	38.392	0.194	0.194	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.135	-0.055	38.164	0.242	0.242	0.000	0.000	0.000	0.000
91	A	106	ASN	0	0.011	-0.001	41.542	0.131	0.131	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.891	-0.923	41.728	7.377	7.377	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.802	-0.895	36.870	8.501	8.501	0.000	0.000	0.000	0.000
94	A	109	PHE	0	-0.047	-0.030	35.868	0.318	0.318	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.897	-0.959	36.343	8.268	8.268	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.835	0.929	35.787	-8.557	-8.557	0.000	0.000	0.000	0.000
97	A	112	ILE	0	-0.024	-0.021	31.091	0.261	0.261	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.949	0.971	32.686	-8.130	-8.130	0.000	0.000	0.000	0.000
99	A	114	ASN	0	-0.028	-0.044	34.164	0.138	0.138	0.000	0.000	0.000	0.000
100	A	115	TRP	0	0.074	0.042	26.413	0.281	0.281	0.000	0.000	0.000	0.000
101	A	116	GLN	0	-0.017	-0.024	28.535	0.584	0.584	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.868	0.940	30.199	-8.627	-8.627	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.917	-0.943	32.819	8.845	8.845	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.060	-0.016	27.655	0.106	0.106	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.048	-0.031	22.943	0.388	0.388	0.000	0.000	0.000	0.000
106	A	121	HIS	1	0.862	0.914	27.936	-10.666	-10.666	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.926	0.964	26.502	-10.976	-10.976	0.000	0.000	0.000	0.000
108	A	123	GLN	0	0.043	0.018	27.247	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	124	MET	0	0.020	0.011	30.222	0.060	0.060	0.000	0.000	0.000	0.000
110	A	125	MET	0	-0.002	0.009	27.507	0.027	0.027	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.012	0.021	27.390	0.254	0.254	0.000	0.000	0.000	0.000
112	A	127	GLY	0	-0.048	-0.049	24.252	0.333	0.333	0.000	0.000	0.000	0.000
113	A	128	PHE	0	-0.009	-0.018	22.926	-0.653	-0.653	0.000	0.000	0.000	0.000
114	A	129	LYS	1	0.977	0.993	23.987	-10.484	-10.484	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.704	-0.851	23.424	11.754	11.754	0.000	0.000	0.000	0.000
116	A	131	THR	0	-0.072	-0.032	18.625	0.373	0.373	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.893	0.946	19.680	-12.891	-12.891	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.828	-0.908	21.562	12.035	12.035	0.000	0.000	0.000	0.000
119	A	134	ALA	0	0.018	0.024	17.679	0.245	0.245	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.811	-0.889	15.515	19.520	19.520	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.944	-0.978	17.601	13.817	13.817	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.018	-0.017	19.787	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	138	PHE	0	0.055	0.007	14.170	0.295	0.295	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.855	0.924	15.691	-15.918	-15.918	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.908	0.947	16.671	-12.413	-12.413	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.028	0.027	16.902	-0.468	-0.468	0.000	0.000	0.000	0.000
127	A	142	GLN	0	0.060	0.017	9.698	-0.426	-0.426	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.869	0.947	15.156	-14.260	-14.260	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.031	0.010	17.549	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.100	0.050	9.346	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.051	0.024	13.329	0.258	0.258	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.854	0.933	14.297	-12.730	-12.730	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.833	0.913	16.947	-13.399	-13.399	0.000	0.000	0.000	0.000
134	A	149	LEU	0	0.063	0.040	9.933	-0.432	-0.432	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.954	0.964	14.458	-16.829	-16.829	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.894	-0.933	16.151	12.428	12.428	0.000	0.000	0.000	0.000
137	A	152	VAL	0	0.040	0.022	15.558	-0.440	-0.440	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.936	-0.979	11.888	19.579	19.579	0.000	0.000	0.000	0.000
139	A	154	ALA	0	-0.074	-0.038	16.151	-0.425	-0.425	0.000	0.000	0.000	0.000
140	A	155	ALA	0	-0.015	-0.007	19.761	-0.516	-0.516	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.991	1.008	13.277	-19.114	-19.114	0.000	0.000	0.000	0.000
142	A	157	LYS	1	0.931	0.954	15.784	-16.187	-16.187	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.000	0.001	20.244	-0.476	-0.476	0.000	0.000	0.000	0.000
144	A	159	HIS	0	0.057	0.042	22.099	-0.558	-0.558	0.000	0.000	0.000	0.000
145	A	160	HIS	0	-0.069	-0.053	19.395	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	161	ALA	0	0.000	0.006	23.621	-0.303	-0.303	0.000	0.000	0.000	0.000
147	A	162	ALA	0	0.065	0.028	26.015	-0.324	-0.324	0.000	0.000	0.000	0.000
148	A	163	CYS	0	-0.078	-0.022	25.635	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.936	0.961	25.678	-11.113	-11.113	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.885	-0.946	28.398	8.857	8.857	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.820	-0.937	30.546	9.195	9.195	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.919	0.961	29.561	-10.140	-10.140	0.000	0.000	0.000	0.000
153	A	168	LEU	0	-0.003	0.031	32.478	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	169	ALA	0	-0.010	-0.033	34.507	-0.242	-0.242	0.000	0.000	0.000	0.000
155	A	170	ILE	0	0.031	0.002	34.405	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.005	-0.011	35.142	-0.150	-0.150	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.912	0.980	37.691	-7.988	-7.988	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.933	-0.951	40.760	7.042	7.042	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.002	-0.005	41.529	-0.197	-0.197	0.000	0.000	0.000	0.000
160	A	175	ASN	0	-0.051	-0.037	41.039	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.003	-0.010	44.156	-0.133	-0.133	0.000	0.000	0.000	0.000
162	A	177	LYS	1	0.924	0.969	46.150	-6.801	-6.801	0.000	0.000	0.000	0.000
163	A	178	ALA	0	-0.018	0.001	46.985	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.886	-0.950	48.781	5.994	5.994	0.000	0.000	0.000	0.000
165	A	180	PRO	0	-0.034	-0.028	50.663	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	181	SER	0	-0.043	-0.007	53.662	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	182	LEU	0	-0.019	0.013	52.365	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	183	ASN	0	-0.006	-0.009	50.683	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	184	PRO	0	0.093	0.015	52.790	0.078	0.078	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.918	-0.981	52.412	5.748	5.748	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.022	-0.014	49.801	0.090	0.090	0.000	0.000	0.000	0.000
172	A	187	LEU	0	0.023	0.034	48.000	0.149	0.149	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.960	0.984	47.112	-5.730	-5.730	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.959	1.003	44.282	-6.600	-6.600	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.076	-0.045	40.998	0.189	0.189	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.011	-0.016	42.114	0.086	0.086	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.852	-0.916	42.748	6.811	6.811	0.000	0.000	0.000	0.000
178	A	193	LYS	1	0.820	0.902	38.461	-7.140	-7.140	0.000	0.000	0.000	0.000
179	A	194	ILE	0	0.070	0.036	37.610	0.238	0.238	0.000	0.000	0.000	0.000
180	A	195	GLU	-1	-0.942	-0.960	37.779	7.322	7.322	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.958	0.957	37.649	-7.027	-7.027	0.000	0.000	0.000	0.000
182	A	197	CYS	0	0.006	0.032	33.873	0.127	0.127	0.000	0.000	0.000	0.000
183	A	198	LYS	1	0.926	0.976	31.829	-8.701	-8.701	0.000	0.000	0.000	0.000
184	A	199	GLN	0	0.016	0.011	33.846	0.175	0.175	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.878	-0.962	30.981	8.997	8.997	0.000	0.000	0.000	0.000
186	A	201	VAL	0	-0.042	0.001	28.244	0.369	0.369	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.010	0.010	28.477	0.358	0.358	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.969	0.998	29.760	-8.358	-8.358	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.059	-0.047	25.448	0.357	0.357	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.923	0.980	24.925	-10.732	-10.732	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.828	-0.911	24.882	9.802	9.802	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.887	0.944	25.353	-10.377	-10.377	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.021	-0.020	16.345	0.375	0.375	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.875	-0.958	20.812	12.097	12.097	0.000	0.000	0.000	0.000
195	A	210	LYS	1	0.935	0.985	22.528	-10.105	-10.105	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.036	-0.025	20.226	0.352	0.352	0.000	0.000	0.000	0.000
197	A	212	LEU	0	0.011	0.001	16.324	0.546	0.546	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.963	0.987	18.692	-12.205	-12.205	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.849	-0.933	21.290	12.064	12.064	0.000	0.000	0.000	0.000
200	A	215	LEU	0	-0.019	-0.023	13.276	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.974	-0.988	16.958	16.041	16.041	0.000	0.000	0.000	0.000
202	A	217	GLN	0	-0.014	0.012	17.923	-0.106	-0.106	0.000	0.000	0.000	0.000
203	A	218	GLY	0	-0.018	-0.012	19.617	-0.264	-0.264	0.000	0.000	0.000	0.000
204	A	219	THR	0	-0.017	-0.023	14.198	0.688	0.688	0.000	0.000	0.000	0.000
205	A	220	PRO	0	0.021	0.018	16.431	0.711	0.711	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.071	0.015	18.754	0.704	0.704	0.000	0.000	0.000	0.000
207	A	222	TYR	0	-0.071	-0.015	9.857	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	223	MET	0	-0.010	-0.020	13.875	0.548	0.548	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.874	-0.923	15.778	13.625	13.625	0.000	0.000	0.000	0.000
210	A	225	ASN	0	-0.014	-0.016	17.899	-0.473	-0.473	0.000	0.000	0.000	0.000
211	A	226	MET	0	-0.055	-0.025	11.430	-0.404	-0.404	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.910	-0.972	15.606	19.163	19.163	0.000	0.000	0.000	0.000
213	A	228	GLN	0	-0.011	0.024	17.155	-0.163	-0.163	0.000	0.000	0.000	0.000
214	A	229	VAL	0	0.011	-0.008	17.258	-0.417	-0.417	0.000	0.000	0.000	0.000
215	A	230	PHE	0	-0.035	-0.029	12.919	0.190	0.190	0.000	0.000	0.000	0.000
216	A	231	GLU	-1	-0.868	-0.941	16.831	15.145	15.145	0.000	0.000	0.000	0.000
217	A	232	GLN	0	0.023	0.021	20.008	-0.661	-0.661	0.000	0.000	0.000	0.000
218	A	233	CYS	0	-0.100	-0.053	17.286	-0.226	-0.226	0.000	0.000	0.000	0.000
219	A	234	GLN	0	0.020	0.034	16.899	0.518	0.518	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.077	0.037	19.845	-0.270	-0.270	0.000	0.000	0.000	0.000
221	A	236	PHE	0	-0.087	-0.028	21.645	-0.613	-0.613	0.000	0.000	0.000	0.000
222	A	237	GLU	-1	-0.833	-0.927	18.792	15.672	15.672	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.862	-0.936	21.804	12.149	12.149	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.912	0.960	24.042	-12.041	-12.041	0.000	0.000	0.000	0.000
225	A	240	ARG	1	0.888	0.953	20.783	-14.700	-14.700	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.042	-0.013	20.570	-0.302	-0.302	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.871	0.921	25.103	-11.916	-11.916	0.000	0.000	0.000	0.000
228	A	243	PHE	0	0.027	0.033	28.440	-0.349	-0.349	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.033	-0.010	26.090	-0.217	-0.217	0.000	0.000	0.000	0.000
230	A	245	ARG	1	0.955	0.985	28.838	-10.525	-10.525	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.883	-0.935	30.333	8.957	8.957	0.000	0.000	0.000	0.000
232	A	247	VAL	0	0.017	0.005	31.763	-0.274	-0.274	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.010	-0.007	28.970	-0.215	-0.215	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.022	-0.005	33.488	-0.221	-0.221	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.890	-0.950	36.095	8.250	8.250	0.000	0.000	0.000	0.000
236	A	251	VAL	0	0.020	0.016	34.890	-0.192	-0.192	0.000	0.000	0.000	0.000
237	A	252	GLN	0	-0.024	-0.025	36.585	-0.195	-0.195	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.928	0.962	38.309	-8.119	-8.119	0.000	0.000	0.000	0.000
239	A	254	HIS	1	0.857	0.909	40.503	-8.018	-8.018	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.049	-0.019	37.666	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	256	ASP	-1	-0.865	-0.922	42.079	7.159	7.159	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.038	0.006	44.008	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.049	-0.016	46.992	-0.237	-0.237	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.080	-0.033	43.976	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	260	VAL	0	-0.022	0.001	48.196	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.006	-0.006	51.107	-0.075	-0.075	0.000	0.000	0.000	0.000
247	A	262	GLY	0	0.018	0.002	54.373	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	263	TYR	0	0.007	0.011	50.247	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.988	0.965	54.295	-5.919	-5.919	0.000	0.000	0.000	0.000
250	A	265	ALA	0	0.022	0.014	56.443	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	266	ILE	0	0.036	0.040	55.171	-0.086	-0.086	0.000	0.000	0.000	0.000
252	A	267	TYR	0	-0.055	-0.066	54.711	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	268	HIS	0	-0.035	0.006	59.532	-0.090	-0.090	0.000	0.000	0.000	0.000
254	A	269	ASP	-1	-0.884	-0.955	62.239	5.064	5.064	0.000	0.000	0.000	0.000
255	A	270	LEU	0	-0.038	-0.019	60.079	-0.091	-0.091	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.935	-0.976	63.358	5.030	5.030	0.000	0.000	0.000	0.000
257	A	272	GLN	0	-0.026	-0.010	64.990	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	273	SER	0	-0.031	-0.029	67.134	-0.106	-0.106	0.000	0.000	0.000	0.000
259	A	274	ILE	0	-0.037	-0.018	64.623	-0.071	-0.071	0.000	0.000	0.000	0.000
260	A	275	ARG	1	0.894	0.948	66.756	-4.932	-4.932	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.018	0.004	70.841	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.045	-0.013	72.347	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	278	ASP	-1	-0.816	-0.916	74.143	4.087	4.087	0.000	0.000	0.000	0.000
264	A	279	ALA	0	0.017	-0.003	77.780	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	280	VAL	0	-0.007	-0.011	79.331	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.966	-0.980	80.351	4.015	4.015	0.000	0.000	0.000	0.000
267	A	282	ASP	-1	-0.753	-0.874	77.978	4.150	4.150	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.038	-0.028	81.566	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.879	0.944	84.325	-3.880	-3.880	0.000	0.000	0.000	0.000
270	A	285	TRP	0	0.045	0.030	83.655	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.039	0.015	84.360	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.966	0.986	86.343	-3.551	-3.551	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.048	-0.035	89.630	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	289	ASN	0	-0.006	-0.006	86.723	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	290	HIS	0	-0.021	-0.017	85.498	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	291	GLY	0	0.003	0.013	89.814	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.058	-0.061	91.955	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	293	GLY	0	-0.063	-0.018	93.643	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	294	MET	0	-0.009	0.043	92.286	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.006	0.004	95.383	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	296	MET	0	-0.007	-0.014	98.530	0.027	0.027	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.004	0.004	101.207	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	298	TRP	0	-0.024	-0.020	102.405	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.021	0.002	106.363	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	300	GLN	0	-0.015	-0.007	109.241	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	301	PHE	0	-0.051	-0.014	112.553	0.009	0.009	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.943	-0.959	110.221	2.987	2.987	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-0.981	-0.994	114.905	2.707	2.707	0.000	0.000	0.000	0.000

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