FMO DATABASE

FMODB ID: QVL5Y

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	OptAll
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	-3188828.388527
FMO2-HF: Nuclear repulsion	3067897.518309
FMO2-HF: Total energy	-120930.870217
FMO2-MP2: Total energy	-121278.557169

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.
-137.675	-137.455	8.004	-3.855	-4.37	0.034

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 : -0.936 / q_NPA : -0.975

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	-0.002	-0.016	3.839	-6.822	-5.016	0.022	-1.001	-0.827	0.007
4	A	19	TRP	0	0.020	0.023	6.579	-3.719	-3.719	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.846	-0.883	2.287	38.611	39.298	0.896	-0.543	-1.040	-0.003
6	A	21	VAL	0	-0.023	-0.028	5.422	-2.250	-2.250	0.000	0.000	0.000	0.000
7	A	22	GLY	0	0.017	0.006	7.481	1.312	1.312	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.063	-0.036	2.133	-15.054	-17.327	7.086	-2.311	-2.503	0.030
9	A	24	TYR	0	-0.012	-0.003	6.680	0.825	0.825	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.883	0.926	6.003	-36.251	-36.251	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.838	0.907	8.527	-25.097	-25.097	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.018	0.006	10.532	-1.081	-1.081	0.000	0.000	0.000	0.000
13	A	28	VAL	0	0.024	0.025	13.111	-1.421	-1.421	0.000	0.000	0.000	0.000
14	A	29	LYS	1	0.864	0.917	13.017	-20.641	-20.641	0.000	0.000	0.000	0.000
15	A	30	ARG	1	0.828	0.907	14.986	-19.458	-19.458	0.000	0.000	0.000	0.000
16	A	31	ILE	0	0.012	0.028	16.510	-0.872	-0.872	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.843	-0.916	18.957	13.569	13.569	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.789	-0.880	15.812	18.208	18.208	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.060	0.033	19.445	-0.506	-0.506	0.000	0.000	0.000	0.000
20	A	35	HIS	1	0.908	0.959	21.849	-12.078	-12.078	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.810	0.875	20.871	-14.117	-14.117	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.016	0.006	20.387	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	38	CYS	0	-0.063	-0.019	24.431	-0.437	-0.437	0.000	0.000	0.000	0.000
24	A	39	SER	0	-0.013	-0.024	27.179	-0.393	-0.393	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.800	-0.863	24.639	12.321	12.321	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.002	0.008	28.190	-0.372	-0.372	0.000	0.000	0.000	0.000
27	A	42	MET	0	-0.016	0.009	30.216	-0.278	-0.278	0.000	0.000	0.000	0.000
28	A	43	ASN	0	-0.001	-0.009	30.864	-0.601	-0.601	0.000	0.000	0.000	0.000
29	A	44	CYS	0	0.000	0.012	31.277	-0.265	-0.265	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.048	0.020	33.345	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.009	0.006	36.071	-0.331	-0.331	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.877	-0.942	34.674	8.863	8.863	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.869	0.923	37.480	-8.143	-8.143	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.025	0.004	39.288	-0.238	-0.238	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.791	0.883	37.152	-8.576	-8.576	0.000	0.000	0.000	0.000
36	A	51	ILE	0	0.022	0.013	39.582	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.788	-0.855	43.176	7.134	7.134	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.951	0.969	45.484	-6.565	-6.565	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.023	-0.009	46.248	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	55	TYR	0	0.026	0.008	47.623	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.058	0.026	49.467	-0.144	-0.144	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.093	-0.041	51.113	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	58	GLN	0	0.023	0.005	50.192	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.007	0.016	52.787	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	60	THR	0	-0.017	-0.020	55.261	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.810	-0.883	55.737	5.635	5.635	0.000	0.000	0.000	0.000
47	A	62	TRP	0	-0.029	-0.007	57.944	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	63	ALA	0	0.052	0.023	59.713	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.829	0.901	58.521	-5.516	-5.516	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.907	0.958	62.361	-5.183	-5.183	0.000	0.000	0.000	0.000
51	A	66	TRP	0	0.043	-0.003	61.869	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.872	0.921	64.662	-5.016	-5.016	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.027	-0.013	67.519	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.062	-0.036	66.567	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.012	0.004	68.977	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.858	-0.935	71.243	4.523	4.523	0.000	0.000	0.000	0.000
57	A	72	LYS	1	0.848	0.924	72.076	-4.557	-4.557	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.016	0.029	74.461	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	74	PRO	0	-0.037	-0.023	75.263	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.072	-0.032	74.357	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.027	0.004	76.099	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.042	0.031	77.987	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.082	-0.082	76.195	0.078	0.078	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.010	0.008	73.563	0.082	0.082	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.886	-0.941	72.579	4.398	4.398	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.848	0.932	71.783	-4.137	-4.137	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.023	0.020	70.008	0.077	0.077	0.000	0.000	0.000	0.000
68	A	83	TRP	0	-0.037	-0.016	66.685	0.074	0.074	0.000	0.000	0.000	0.000
69	A	84	MET	0	0.045	0.025	66.980	0.133	0.133	0.000	0.000	0.000	0.000
70	A	85	ALA	0	0.039	0.031	66.084	0.073	0.073	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.020	0.000	61.817	0.108	0.108	0.000	0.000	0.000	0.000
72	A	87	MET	0	-0.059	-0.022	61.674	0.086	0.086	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.013	-0.015	61.829	0.060	0.060	0.000	0.000	0.000	0.000
74	A	89	GLU	-1	-0.844	-0.906	56.851	5.803	5.803	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.044	0.021	57.282	0.106	0.106	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.813	-0.881	56.814	5.286	5.286	0.000	0.000	0.000	0.000
77	A	92	ARG	1	0.802	0.871	57.129	-5.291	-5.291	0.000	0.000	0.000	0.000
78	A	93	VAL	0	0.006	0.001	52.686	0.141	0.141	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.053	-0.032	52.687	0.216	0.216	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.814	-0.887	52.431	5.698	5.698	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.026	0.027	51.220	0.113	0.113	0.000	0.000	0.000	0.000
82	A	97	HIS	1	0.859	0.915	47.250	-6.548	-6.548	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.031	-0.010	47.836	0.179	0.179	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.898	-0.948	48.694	6.457	6.457	0.000	0.000	0.000	0.000
85	A	100	VAL	0	0.008	0.019	43.678	0.159	0.159	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.886	0.939	44.225	-6.928	-6.928	0.000	0.000	0.000	0.000
87	A	102	ALA	0	-0.025	-0.018	44.517	0.121	0.121	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.050	0.022	43.834	0.128	0.128	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.020	-0.015	38.806	0.173	0.173	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.136	-0.057	38.995	0.207	0.207	0.000	0.000	0.000	0.000
91	A	106	ASN	0	0.010	-0.014	41.229	0.160	0.160	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.830	-0.886	41.892	7.294	7.294	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.818	-0.909	37.144	8.427	8.427	0.000	0.000	0.000	0.000
94	A	109	PHE	0	-0.019	-0.012	36.086	0.307	0.307	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.733	-0.850	36.336	8.232	8.232	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.785	0.885	36.211	-8.476	-8.476	0.000	0.000	0.000	0.000
97	A	112	ILE	0	-0.005	-0.006	31.036	0.238	0.238	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.802	0.873	32.812	-7.833	-7.833	0.000	0.000	0.000	0.000
99	A	114	ASN	0	-0.069	-0.038	34.713	0.050	0.050	0.000	0.000	0.000	0.000
100	A	115	TRP	0	0.111	0.060	26.770	0.291	0.291	0.000	0.000	0.000	0.000
101	A	116	GLN	0	-0.020	-0.027	28.783	0.570	0.570	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.826	0.919	30.182	-8.429	-8.429	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.883	-0.945	32.473	8.857	8.857	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.039	-0.009	27.661	0.121	0.121	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.072	-0.042	23.169	0.433	0.433	0.000	0.000	0.000	0.000
106	A	121	HIS	1	0.849	0.911	27.936	-10.707	-10.707	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.884	0.954	25.594	-11.336	-11.336	0.000	0.000	0.000	0.000
108	A	123	GLN	0	0.066	0.037	26.716	0.069	0.069	0.000	0.000	0.000	0.000
109	A	124	MET	0	0.040	0.021	30.362	0.070	0.070	0.000	0.000	0.000	0.000
110	A	125	MET	0	-0.011	0.007	26.925	0.071	0.071	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.050	0.041	27.292	0.301	0.301	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.014	-0.004	24.063	0.279	0.279	0.000	0.000	0.000	0.000
113	A	128	PHE	0	0.005	-0.019	23.156	-0.673	-0.673	0.000	0.000	0.000	0.000
114	A	129	LYS	1	0.884	0.922	24.285	-10.735	-10.735	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.717	-0.845	23.559	11.633	11.633	0.000	0.000	0.000	0.000
116	A	131	THR	0	-0.055	-0.052	18.874	0.328	0.328	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.800	0.885	19.773	-11.793	-11.793	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.792	-0.875	21.139	11.978	11.978	0.000	0.000	0.000	0.000
119	A	134	ALA	0	0.029	0.023	17.850	0.254	0.254	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.807	-0.885	15.231	19.575	19.575	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.869	-0.940	17.144	14.317	14.317	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.012	0.006	19.655	-0.324	-0.324	0.000	0.000	0.000	0.000
123	A	138	PHE	0	0.035	-0.004	13.819	0.211	0.211	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.788	0.880	15.266	-15.636	-15.636	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.899	0.948	16.316	-12.656	-12.656	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.039	0.025	16.215	-0.325	-0.325	0.000	0.000	0.000	0.000
127	A	142	GLN	0	0.055	0.014	8.986	-0.664	-0.664	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.891	0.962	14.547	-14.549	-14.549	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.018	0.005	17.044	-0.084	-0.084	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.059	0.024	9.074	-0.276	-0.276	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.052	0.017	12.812	0.287	0.287	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.797	0.893	13.895	-12.940	-12.940	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.854	0.915	17.334	-13.229	-13.229	0.000	0.000	0.000	0.000
134	A	149	LEU	0	0.061	0.034	9.742	-0.344	-0.344	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.925	0.954	14.285	-17.368	-17.368	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.808	-0.882	16.016	12.646	12.646	0.000	0.000	0.000	0.000
137	A	152	VAL	0	0.034	0.029	15.266	-0.434	-0.434	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.792	-0.897	12.801	19.218	19.218	0.000	0.000	0.000	0.000
139	A	154	ALA	0	-0.019	0.007	15.990	-0.266	-0.266	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.004	0.000	19.584	-0.441	-0.441	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.883	0.941	12.950	-20.030	-20.030	0.000	0.000	0.000	0.000
142	A	157	LYS	1	0.830	0.908	14.902	-17.101	-17.101	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.025	0.011	20.444	-0.464	-0.464	0.000	0.000	0.000	0.000
144	A	159	HIS	0	-0.005	-0.004	22.505	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	160	HIS	0	-0.038	-0.035	19.335	-0.123	-0.123	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.018	-0.005	23.495	-0.317	-0.317	0.000	0.000	0.000	0.000
147	A	162	ALA	0	0.043	0.024	25.951	-0.360	-0.360	0.000	0.000	0.000	0.000
148	A	163	CYS	0	-0.052	-0.017	26.009	-0.286	-0.286	0.000	0.000	0.000	0.000
149	A	164	LYS	1	1.008	1.007	26.122	-11.099	-11.099	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.814	-0.925	28.644	8.663	8.663	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.761	-0.864	30.824	9.386	9.386	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.837	0.898	28.808	-10.670	-10.670	0.000	0.000	0.000	0.000
153	A	168	LEU	0	0.018	0.032	31.895	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	169	ALA	0	-0.033	-0.007	34.473	-0.274	-0.274	0.000	0.000	0.000	0.000
155	A	170	ILE	0	0.016	-0.007	34.753	-0.212	-0.212	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.031	-0.025	35.400	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.865	0.920	36.458	-8.315	-8.315	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.842	-0.884	40.869	6.795	6.795	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.058	0.025	41.552	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	175	ASN	0	-0.033	-0.032	41.186	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.016	-0.015	44.362	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	177	LYS	1	0.776	0.866	45.860	-6.949	-6.949	0.000	0.000	0.000	0.000
163	A	178	ALA	0	-0.027	-0.001	46.791	-0.115	-0.115	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.811	-0.893	48.641	6.033	6.033	0.000	0.000	0.000	0.000
165	A	180	PRO	0	-0.031	-0.029	50.866	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	181	SER	0	-0.041	-0.019	53.693	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	182	LEU	0	-0.050	-0.019	52.630	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	183	ASN	0	-0.008	0.002	50.821	-0.163	-0.163	0.000	0.000	0.000	0.000
169	A	184	PRO	0	0.048	0.017	52.333	0.121	0.121	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.797	-0.889	52.456	5.896	5.896	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.027	-0.023	49.485	0.080	0.080	0.000	0.000	0.000	0.000
172	A	187	LEU	0	0.051	0.052	47.837	0.174	0.174	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.890	0.923	47.064	-5.712	-5.712	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.838	0.919	44.891	-6.588	-6.588	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.015	-0.002	40.775	0.170	0.170	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.057	0.017	42.129	0.124	0.124	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.828	-0.905	42.586	7.075	7.075	0.000	0.000	0.000	0.000
178	A	193	LYS	1	0.917	0.940	38.678	-7.158	-7.158	0.000	0.000	0.000	0.000
179	A	194	ILE	0	0.001	0.005	37.945	0.250	0.250	0.000	0.000	0.000	0.000
180	A	195	GLU	-1	-0.918	-0.949	38.088	7.451	7.451	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.859	0.929	37.751	-6.885	-6.885	0.000	0.000	0.000	0.000
182	A	197	CYS	0	-0.023	-0.003	33.798	0.138	0.138	0.000	0.000	0.000	0.000
183	A	198	LYS	1	0.883	0.929	32.351	-8.836	-8.836	0.000	0.000	0.000	0.000
184	A	199	GLN	0	0.043	0.030	33.665	0.244	0.244	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.831	-0.936	31.306	9.266	9.266	0.000	0.000	0.000	0.000
186	A	201	VAL	0	-0.059	0.004	28.309	0.402	0.402	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.012	0.021	28.745	0.370	0.370	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.927	0.964	29.735	-8.301	-8.301	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.087	-0.072	25.789	0.375	0.375	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.840	0.930	24.713	-11.518	-11.518	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.858	-0.934	25.302	9.897	9.897	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.905	0.948	25.526	-10.206	-10.206	0.000	0.000	0.000	0.000
193	A	208	TYR	0	0.000	0.005	16.542	0.327	0.327	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.791	-0.884	21.248	12.727	12.727	0.000	0.000	0.000	0.000
195	A	210	LYS	1	0.953	0.995	22.699	-10.472	-10.472	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.073	-0.056	20.384	0.405	0.405	0.000	0.000	0.000	0.000
197	A	212	LEU	0	0.032	0.000	16.402	0.576	0.576	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.876	0.930	18.808	-13.045	-13.045	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.834	-0.923	21.504	12.024	12.024	0.000	0.000	0.000	0.000
200	A	215	LEU	0	-0.020	-0.017	13.275	0.018	0.018	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.877	-0.904	17.240	15.852	15.852	0.000	0.000	0.000	0.000
202	A	217	GLN	0	-0.001	-0.002	18.233	0.114	0.114	0.000	0.000	0.000	0.000
203	A	218	GLY	0	-0.005	0.001	19.318	-0.296	-0.296	0.000	0.000	0.000	0.000
204	A	219	THR	0	-0.031	-0.030	14.112	0.685	0.685	0.000	0.000	0.000	0.000
205	A	220	PRO	0	0.046	0.025	16.446	0.670	0.670	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.015	-0.001	18.816	0.096	0.096	0.000	0.000	0.000	0.000
207	A	222	TYR	0	-0.044	-0.014	9.625	-0.262	-0.262	0.000	0.000	0.000	0.000
208	A	223	MET	0	-0.017	-0.012	13.855	0.455	0.455	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.827	-0.898	15.771	13.620	13.620	0.000	0.000	0.000	0.000
210	A	225	ASN	0	-0.074	-0.053	18.332	-0.507	-0.507	0.000	0.000	0.000	0.000
211	A	226	MET	0	-0.040	-0.016	10.969	-0.505	-0.505	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.879	-0.950	15.532	19.569	19.569	0.000	0.000	0.000	0.000
213	A	228	GLN	0	0.007	0.014	17.113	-0.435	-0.435	0.000	0.000	0.000	0.000
214	A	229	VAL	0	-0.007	-0.004	17.213	-0.369	-0.369	0.000	0.000	0.000	0.000
215	A	230	PHE	0	-0.006	-0.010	12.635	0.128	0.128	0.000	0.000	0.000	0.000
216	A	231	GLU	-1	-0.808	-0.900	16.663	14.774	14.774	0.000	0.000	0.000	0.000
217	A	232	GLN	0	-0.041	-0.012	19.902	-0.911	-0.911	0.000	0.000	0.000	0.000
218	A	233	CYS	0	-0.039	-0.027	17.209	-0.277	-0.277	0.000	0.000	0.000	0.000
219	A	234	GLN	0	0.007	0.022	16.882	0.774	0.774	0.000	0.000	0.000	0.000
220	A	235	GLN	0	-0.009	-0.015	19.758	-0.810	-0.810	0.000	0.000	0.000	0.000
221	A	236	PHE	0	-0.003	0.014	21.754	-0.572	-0.572	0.000	0.000	0.000	0.000
222	A	237	GLU	-1	-0.778	-0.867	19.165	15.120	15.120	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.813	-0.885	21.931	11.502	11.502	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.855	0.914	24.192	-12.316	-12.316	0.000	0.000	0.000	0.000
225	A	240	ARG	1	0.815	0.896	20.850	-14.541	-14.541	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.039	-0.020	21.043	-0.321	-0.321	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.842	0.902	25.576	-11.665	-11.665	0.000	0.000	0.000	0.000
228	A	243	PHE	0	0.039	0.026	28.987	-0.306	-0.306	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.022	-0.016	26.096	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	245	ARG	1	0.947	0.975	29.385	-10.333	-10.333	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.887	-0.930	30.969	8.900	8.900	0.000	0.000	0.000	0.000
232	A	247	VAL	0	0.027	0.013	32.205	-0.260	-0.260	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.020	-0.010	29.626	-0.210	-0.210	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.004	-0.001	34.084	-0.201	-0.201	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.868	-0.935	36.951	8.166	8.166	0.000	0.000	0.000	0.000
236	A	251	VAL	0	0.030	0.016	35.457	-0.197	-0.197	0.000	0.000	0.000	0.000
237	A	252	GLN	0	-0.030	-0.017	37.645	-0.156	-0.156	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.933	0.973	39.347	-8.086	-8.086	0.000	0.000	0.000	0.000
239	A	254	HIS	1	0.800	0.884	40.630	-7.898	-7.898	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.038	-0.015	38.341	-0.111	-0.111	0.000	0.000	0.000	0.000
241	A	256	ASP	-1	-0.846	-0.900	42.716	7.103	7.103	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.052	0.019	44.592	-0.088	-0.088	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.064	-0.041	47.106	-0.210	-0.210	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.106	-0.057	45.236	-0.121	-0.121	0.000	0.000	0.000	0.000
245	A	260	VAL	0	0.014	0.019	49.088	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.000	-0.007	51.862	-0.082	-0.082	0.000	0.000	0.000	0.000
247	A	262	GLY	0	0.017	0.008	55.072	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	263	TYR	0	-0.007	-0.006	50.428	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.980	0.967	54.808	-5.921	-5.921	0.000	0.000	0.000	0.000
250	A	265	ALA	0	0.016	0.016	57.123	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	266	ILE	0	0.033	0.027	56.235	-0.091	-0.091	0.000	0.000	0.000	0.000
252	A	267	TYR	0	-0.049	-0.048	55.108	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	268	HIS	0	-0.068	-0.025	60.368	-0.094	-0.094	0.000	0.000	0.000	0.000
254	A	269	ASP	-1	-0.825	-0.917	63.136	4.959	4.959	0.000	0.000	0.000	0.000
255	A	270	LEU	0	-0.031	0.005	61.034	-0.086	-0.086	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.813	-0.887	63.975	4.896	4.896	0.000	0.000	0.000	0.000
257	A	272	GLN	0	-0.050	-0.021	65.776	-0.143	-0.143	0.000	0.000	0.000	0.000
258	A	273	SER	0	-0.025	-0.033	67.823	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	274	ILE	0	-0.045	-0.024	65.499	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	275	ARG	1	0.791	0.858	66.766	-4.899	-4.899	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.006	0.012	71.743	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.000	0.004	73.193	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	278	ASP	-1	-0.747	-0.867	75.119	3.995	3.995	0.000	0.000	0.000	0.000
264	A	279	ALA	0	0.039	0.005	78.319	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	280	VAL	0	-0.035	-0.023	79.810	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.922	-0.969	80.810	4.015	4.015	0.000	0.000	0.000	0.000
267	A	282	ASP	-1	-0.758	-0.852	78.608	4.128	4.128	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.001	-0.005	82.259	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.791	0.898	83.661	-3.937	-3.937	0.000	0.000	0.000	0.000
270	A	285	TRP	0	0.032	0.017	83.478	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.045	0.019	84.915	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.891	0.931	86.973	-3.512	-3.512	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.034	-0.026	90.171	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	289	ASN	0	-0.084	-0.046	88.315	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	290	HIS	0	0.009	0.006	86.065	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	291	GLY	0	0.041	0.021	90.321	0.004	0.004	0.000	0.000	0.000	0.000
277	A	292	PRO	0	0.007	-0.005	92.727	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	293	GLY	0	-0.050	-0.026	94.576	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	294	MET	0	-0.028	0.036	93.127	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.009	-0.003	96.056	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	296	MET	0	-0.012	-0.011	99.192	0.030	0.030	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.003	0.003	101.869	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	298	TRP	0	-0.014	-0.016	102.967	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.030	0.010	107.054	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	300	GLN	0	-0.019	-0.006	109.932	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	301	PHE	0	-0.045	-0.012	113.368	0.003	0.003	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.920	-0.953	111.000	2.972	2.972	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-1.018	-1.009	115.501	2.700	2.700	0.000	0.000	0.000	0.000

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