FMO DATABASE

FMODB ID: 6G62Z

Calculation Name: 3QKY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKY

Chain ID: A

ChEMBL ID:

UniProt ID: D0MFQ0

Base Structure: X-ray

Registration Date: 2023-09-26

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3171657.538989
FMO2-HF: Nuclear repulsion	3067920.742718
FMO2-HF: Total energy	-103736.796272
FMO2-MP2: Total energy	-104044.718291

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:30:ARG)

Summations of interaction energy for fragment #1(A:30:ARG)

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.
-56.195	-48.998	0.859	-3.72	-4.335	-0.015

Interaction energy analysis for fragmet #1(A:30:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.925 / q_NPA : 0.965

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	32	SER	0	0.014	0.014	3.804	-3.549	0.442	-0.045	-2.297	-1.649	0.001
4	A	33	SER	0	0.037	0.030	6.832	3.188	3.188	0.000	0.000	0.000	0.000
5	A	34	PRO	0	0.034	0.011	8.377	-2.035	-2.035	0.000	0.000	0.000	0.000
6	A	35	GLN	0	0.062	0.043	10.344	-0.384	-0.384	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.873	-0.935	6.770	-29.708	-29.708	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.043	-0.024	5.944	-1.599	-1.599	0.000	0.000	0.000	0.000
9	A	38	PHE	0	0.056	0.010	6.818	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.871	-0.944	10.398	-17.928	-17.928	0.000	0.000	0.000	0.000
11	A	40	ARG	1	0.898	0.969	3.897	36.573	36.746	-0.001	-0.019	-0.153	0.000
12	A	41	ALA	0	-0.016	-0.021	8.258	0.227	0.227	0.000	0.000	0.000	0.000
13	A	42	MET	0	0.009	0.009	9.885	1.226	1.226	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.950	-0.959	9.621	-22.975	-22.975	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.050	-0.043	6.662	0.025	0.025	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.003	-0.006	12.197	1.270	1.270	0.000	0.000	0.000	0.000
17	A	46	ASN	0	0.013	0.002	15.117	1.335	1.335	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.080	-0.028	13.261	-0.424	-0.424	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.002	0.000	17.260	0.218	0.218	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.894	0.952	12.575	18.831	18.831	0.000	0.000	0.000	0.000
21	A	50	TYR	0	0.063	0.012	12.791	-1.753	-1.753	0.000	0.000	0.000	0.000
22	A	51	ASP	-1	-0.817	-0.896	11.908	-21.773	-21.773	0.000	0.000	0.000	0.000
23	A	52	ARG	1	0.872	0.942	4.818	39.837	39.837	0.000	0.000	0.000	0.000
24	A	53	ALA	0	0.015	0.002	8.211	-2.455	-2.455	0.000	0.000	0.000	0.000
25	A	54	ILE	0	0.003	0.015	9.860	-0.953	-0.953	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.950	-0.981	5.520	-42.581	-42.581	0.000	0.000	0.000	0.000
27	A	56	TYR	0	-0.052	-0.026	2.761	-10.241	-7.208	0.905	-1.404	-2.533	-0.016
28	A	57	PHE	0	0.054	0.012	6.929	0.472	0.472	0.000	0.000	0.000	0.000
29	A	58	LYS	1	0.914	0.962	8.584	24.613	24.613	0.000	0.000	0.000	0.000
30	A	59	ALA	0	-0.003	0.006	5.153	0.657	0.657	0.000	0.000	0.000	0.000
31	A	60	VAL	0	0.010	0.040	7.212	1.091	1.091	0.000	0.000	0.000	0.000
32	A	61	PHE	0	-0.037	-0.028	9.653	1.298	1.298	0.000	0.000	0.000	0.000
33	A	62	THR	0	-0.088	-0.057	7.678	0.681	0.681	0.000	0.000	0.000	0.000
34	A	63	TYR	0	-0.014	-0.035	6.099	1.699	1.699	0.000	0.000	0.000	0.000
35	A	64	GLY	0	0.002	0.013	12.414	1.502	1.502	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.849	0.889	14.819	16.318	16.318	0.000	0.000	0.000	0.000
37	A	66	THR	0	-0.004	-0.004	17.470	0.286	0.286	0.000	0.000	0.000	0.000
38	A	67	HIS	0	0.009	0.017	13.726	0.964	0.964	0.000	0.000	0.000	0.000
39	A	68	GLU	-1	-0.901	-0.959	17.735	-13.986	-13.986	0.000	0.000	0.000	0.000
40	A	69	TRP	0	0.080	0.039	14.153	-0.241	-0.241	0.000	0.000	0.000	0.000
41	A	70	ALA	0	-0.074	-0.026	15.562	-0.544	-0.544	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.056	0.023	16.581	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.782	-0.891	17.174	-14.229	-14.229	0.000	0.000	0.000	0.000
44	A	73	ALA	0	-0.016	-0.007	13.116	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	74	GLN	0	-0.069	-0.025	14.868	-1.003	-1.003	0.000	0.000	0.000	0.000
46	A	75	PHE	0	0.000	-0.005	17.179	0.160	0.160	0.000	0.000	0.000	0.000
47	A	76	TYR	0	0.028	-0.012	16.096	0.536	0.536	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.015	0.016	12.672	-0.515	-0.515	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.001	0.006	15.541	0.010	0.010	0.000	0.000	0.000	0.000
50	A	79	ARG	1	0.853	0.897	18.974	12.789	12.789	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.012	-0.001	14.915	0.268	0.268	0.000	0.000	0.000	0.000
52	A	81	TYR	0	0.031	0.007	13.997	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	82	TYR	0	0.003	-0.004	17.829	0.661	0.661	0.000	0.000	0.000	0.000
54	A	83	GLN	0	-0.078	-0.036	19.179	0.885	0.885	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.077	-0.047	15.747	0.705	0.705	0.000	0.000	0.000	0.000
56	A	85	LYS	1	0.880	0.942	19.101	12.464	12.464	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.843	-0.907	16.253	-18.114	-18.114	0.000	0.000	0.000	0.000
58	A	87	TYR	0	0.028	-0.005	20.641	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	88	LEU	0	0.027	0.011	23.454	0.145	0.145	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.001	0.007	16.760	0.167	0.167	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.030	0.007	20.019	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	91	ALA	0	-0.001	-0.006	20.901	0.108	0.108	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.008	-0.001	21.051	0.192	0.192	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.827	-0.910	17.071	-16.752	-16.752	0.000	0.000	0.000	0.000
65	A	94	TYR	0	-0.024	-0.046	20.198	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.950	-0.971	23.183	-11.054	-11.054	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.921	0.970	18.763	15.309	15.309	0.000	0.000	0.000	0.000
68	A	97	PHE	0	-0.059	-0.035	21.080	0.029	0.029	0.000	0.000	0.000	0.000
69	A	98	ILE	0	0.005	0.003	22.888	0.230	0.230	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.034	-0.019	25.419	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	100	ILE	0	-0.077	-0.033	20.748	0.131	0.131	0.000	0.000	0.000	0.000
72	A	101	TYR	0	-0.028	-0.018	19.329	-0.182	-0.182	0.000	0.000	0.000	0.000
73	A	102	GLN	0	0.027	0.006	25.682	0.369	0.369	0.000	0.000	0.000	0.000
74	A	103	ILE	0	0.002	0.012	28.610	0.247	0.247	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.769	-0.864	24.466	-11.782	-11.782	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.025	0.001	27.526	0.133	0.133	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.742	0.850	21.148	12.906	12.906	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.021	0.000	27.511	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.008	0.006	28.588	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	109	GLN	0	0.082	0.028	27.687	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	110	ALA	0	-0.016	0.000	25.539	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.843	-0.926	26.862	-9.465	-9.465	0.000	0.000	0.000	0.000
83	A	112	TYR	0	0.041	0.016	29.702	0.116	0.116	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.764	-0.853	24.913	-11.939	-11.939	0.000	0.000	0.000	0.000
85	A	114	ARG	1	0.976	0.989	26.433	10.501	10.501	0.000	0.000	0.000	0.000
86	A	115	ALA	0	-0.013	0.000	27.346	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.007	-0.001	28.447	0.253	0.253	0.000	0.000	0.000	0.000
88	A	117	CYS	0	-0.082	-0.012	25.041	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	118	TYR	0	0.001	-0.003	27.370	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	119	TYR	0	-0.040	-0.040	30.377	0.048	0.048	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.845	0.926	27.597	10.589	10.589	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.016	-0.002	26.714	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	122	SER	0	-0.060	-0.042	30.345	0.261	0.261	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.040	0.025	34.155	0.012	0.012	0.000	0.000	0.000	0.000
95	A	124	PRO	0	0.015	-0.017	35.563	0.228	0.228	0.000	0.000	0.000	0.000
96	A	125	TYR	0	0.063	0.021	38.940	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	126	GLU	-1	-0.927	-0.959	41.933	-6.964	-6.964	0.000	0.000	0.000	0.000
98	A	127	LEU	0	-0.027	-0.006	36.571	0.022	0.022	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.832	-0.901	37.187	-8.264	-8.264	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.009	-0.006	37.430	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	130	THR	0	-0.047	-0.042	34.316	0.077	0.077	0.000	0.000	0.000	0.000
102	A	131	ASP	-1	-0.846	-0.945	31.539	-9.982	-9.982	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.007	0.016	33.974	-0.177	-0.177	0.000	0.000	0.000	0.000
104	A	133	ARG	1	0.961	0.983	36.722	7.865	7.865	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.929	0.980	30.670	9.954	9.954	0.000	0.000	0.000	0.000
106	A	135	ALA	0	0.033	0.011	33.505	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.033	-0.012	34.428	0.043	0.043	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.919	-0.960	36.533	-7.766	-7.766	0.000	0.000	0.000	0.000
109	A	138	ALA	0	-0.062	-0.019	32.395	0.001	0.001	0.000	0.000	0.000	0.000
110	A	139	PHE	0	0.022	-0.012	33.275	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	140	GLN	0	-0.007	-0.004	36.194	0.239	0.239	0.000	0.000	0.000	0.000
112	A	141	LEU	0	0.007	0.018	34.757	0.094	0.094	0.000	0.000	0.000	0.000
113	A	142	PHE	0	-0.009	-0.006	33.562	0.032	0.032	0.000	0.000	0.000	0.000
114	A	143	ILE	0	-0.019	-0.026	36.136	0.055	0.055	0.000	0.000	0.000	0.000
115	A	144	ASP	-1	-0.904	-0.954	39.613	-7.159	-7.159	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.788	0.912	33.604	8.968	8.968	0.000	0.000	0.000	0.000
117	A	146	TYR	0	-0.056	-0.043	32.884	0.005	0.005	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.062	0.037	38.933	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	148	ASN	0	-0.031	-0.024	41.588	0.154	0.154	0.000	0.000	0.000	0.000
120	A	149	HIS	0	-0.019	0.004	33.480	0.056	0.056	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.871	-0.939	35.928	-7.950	-7.950	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.035	-0.020	31.836	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.006	-0.001	36.469	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.838	-0.906	39.445	-7.236	-7.236	0.000	0.000	0.000	0.000
125	A	154	ASP	-1	-0.931	-0.973	36.164	-8.422	-8.422	0.000	0.000	0.000	0.000
126	A	155	ALA	0	-0.046	-0.030	36.402	-0.065	-0.065	0.000	0.000	0.000	0.000
127	A	156	THR	0	0.002	-0.008	37.580	0.067	0.067	0.000	0.000	0.000	0.000
128	A	157	GLN	0	-0.004	0.007	40.011	0.231	0.231	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.908	0.953	34.049	8.796	8.796	0.000	0.000	0.000	0.000
130	A	159	ILE	0	0.005	0.010	38.346	0.030	0.030	0.000	0.000	0.000	0.000
131	A	160	ARG	1	0.954	0.986	40.452	6.949	6.949	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.889	-0.924	38.414	-8.159	-8.159	0.000	0.000	0.000	0.000
133	A	162	LEU	0	-0.045	-0.032	35.853	0.004	0.004	0.000	0.000	0.000	0.000
134	A	163	ARG	1	0.950	0.960	40.148	7.199	7.199	0.000	0.000	0.000	0.000
135	A	164	ALA	0	0.047	0.026	43.574	0.147	0.147	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.864	0.949	36.515	8.631	8.631	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.076	-0.033	41.011	0.073	0.073	0.000	0.000	0.000	0.000
138	A	167	ALA	0	0.048	0.028	44.366	0.108	0.108	0.000	0.000	0.000	0.000
139	A	168	ARG	1	0.927	0.985	45.532	6.928	6.928	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.857	0.936	42.608	7.426	7.426	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.004	-0.002	46.760	0.172	0.172	0.000	0.000	0.000	0.000
142	A	171	TYR	0	0.051	0.026	49.753	0.139	0.139	0.000	0.000	0.000	0.000
143	A	172	GLU	-1	-0.928	-0.982	48.878	-6.174	-6.174	0.000	0.000	0.000	0.000
144	A	173	ALA	0	-0.038	-0.009	49.988	0.079	0.079	0.000	0.000	0.000	0.000
145	A	174	ALA	0	0.037	0.019	51.849	0.106	0.106	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.962	0.983	54.609	5.631	5.631	0.000	0.000	0.000	0.000
147	A	176	LEU	0	-0.063	-0.021	52.207	0.109	0.109	0.000	0.000	0.000	0.000
148	A	177	TYR	0	0.001	-0.006	52.317	0.081	0.081	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.781	-0.874	57.641	-5.166	-5.166	0.000	0.000	0.000	0.000
150	A	179	ARG	1	0.908	0.948	54.006	5.859	5.859	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.858	0.936	54.899	5.728	5.728	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.920	-0.954	60.608	-4.820	-4.820	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.046	-0.005	58.433	0.039	0.039	0.000	0.000	0.000	0.000
154	A	183	TYR	0	0.058	0.007	60.687	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.900	-0.946	61.816	-5.146	-5.146	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.019	0.008	57.221	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	186	ALA	0	-0.011	0.008	57.457	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.017	0.000	57.994	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	188	VAL	0	0.039	0.023	56.463	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	189	THR	0	-0.060	-0.046	52.542	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.066	-0.060	53.885	-0.141	-0.141	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.796	-0.927	55.520	-5.363	-5.363	0.000	0.000	0.000	0.000
163	A	192	ALA	0	-0.017	0.013	51.341	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.060	-0.035	51.104	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	194	PHE	0	-0.011	0.012	51.908	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.832	-0.899	54.274	-5.606	-5.606	0.000	0.000	0.000	0.000
167	A	196	ALA	0	-0.057	-0.020	48.748	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.117	-0.077	45.597	-0.202	-0.202	0.000	0.000	0.000	0.000
169	A	198	PRO	0	0.082	0.047	49.545	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.886	-0.935	48.941	-6.246	-6.246	0.000	0.000	0.000	0.000
171	A	200	THR	0	-0.175	-0.097	46.912	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.035	0.001	48.376	0.082	0.082	0.000	0.000	0.000	0.000
173	A	202	TRP	0	0.036	0.017	47.760	0.066	0.066	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.004	0.010	52.526	0.091	0.091	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.744	-0.861	54.386	-5.502	-5.502	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.896	-0.964	55.624	-5.586	-5.586	0.000	0.000	0.000	0.000
177	A	206	ALA	0	-0.065	-0.038	54.866	0.072	0.072	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.041	0.035	57.023	0.070	0.070	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.024	-0.016	60.006	0.107	0.107	0.000	0.000	0.000	0.000
180	A	209	GLY	0	-0.064	-0.030	59.668	0.078	0.078	0.000	0.000	0.000	0.000
181	A	210	ALA	0	0.028	0.007	59.828	0.053	0.053	0.000	0.000	0.000	0.000
182	A	211	MET	0	-0.043	0.025	61.480	0.107	0.107	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.835	0.920	60.407	5.270	5.270	0.000	0.000	0.000	0.000
184	A	213	ALA	0	0.008	0.010	61.959	0.062	0.062	0.000	0.000	0.000	0.000
185	A	214	TYR	0	-0.016	-0.037	61.968	0.085	0.085	0.000	0.000	0.000	0.000
186	A	215	ILE	0	-0.021	-0.010	66.286	0.089	0.089	0.000	0.000	0.000	0.000
187	A	216	ALA	0	0.011	0.016	66.422	0.064	0.064	0.000	0.000	0.000	0.000
188	A	217	TYR	0	-0.016	-0.017	65.749	0.072	0.072	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.010	0.001	67.868	0.054	0.054	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.832	-0.888	71.252	-4.412	-4.412	0.000	0.000	0.000	0.000
191	A	220	GLN	0	-0.028	0.014	66.829	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	221	SER	0	-0.087	-0.047	70.735	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	222	VAL	0	0.001	-0.001	72.837	0.058	0.058	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.968	0.957	75.899	3.886	3.886	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.043	0.015	77.863	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.915	0.956	69.379	4.531	4.531	0.000	0.000	0.000	0.000
197	A	226	GLN	0	-0.025	-0.013	72.937	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	227	PRO	0	0.031	0.036	73.441	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.803	-0.900	69.800	-4.538	-4.538	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.845	0.923	68.183	4.615	4.615	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.060	0.022	69.254	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.845	0.894	71.015	4.305	4.305	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.849	0.929	62.349	4.978	4.978	0.000	0.000	0.000	0.000
204	A	233	ALA	0	-0.010	0.001	66.608	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	234	VAL	0	-0.017	-0.021	67.841	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.822	-0.912	66.956	-4.759	-4.759	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.064	-0.035	62.140	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	237	TYR	0	-0.004	-0.009	64.390	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.921	-0.950	66.497	-4.611	-4.611	0.000	0.000	0.000	0.000
210	A	239	ARG	1	0.885	0.945	58.399	5.314	5.314	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.002	-0.003	61.057	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	241	LEU	0	-0.026	-0.010	63.001	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	242	GLN	0	-0.023	-0.024	64.155	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	243	ILE	0	-0.076	-0.029	57.669	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	244	PHE	0	-0.038	-0.031	55.467	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	245	PRO	0	0.029	0.023	60.691	0.043	0.043	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.912	-0.956	61.192	-5.006	-5.006	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.085	-0.054	60.231	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.012	-0.001	60.092	0.103	0.103	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.016	-0.021	59.661	0.106	0.106	0.000	0.000	0.000	0.000
221	A	250	LEU	0	0.036	0.038	63.549	0.068	0.068	0.000	0.000	0.000	0.000
222	A	251	ARG	1	0.948	0.981	66.243	4.539	4.539	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.009	-0.006	64.975	0.053	0.053	0.000	0.000	0.000	0.000
224	A	253	ALA	0	-0.012	-0.021	65.268	0.038	0.038	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.888	-0.929	67.287	-4.364	-4.364	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.895	-0.953	70.802	-4.301	-4.301	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.110	-0.056	65.994	0.043	0.043	0.000	0.000	0.000	0.000
228	A	257	TYR	0	0.040	0.017	70.101	0.037	0.037	0.000	0.000	0.000	0.000
229	A	258	THR	0	0.027	0.012	71.349	0.065	0.065	0.000	0.000	0.000	0.000
230	A	259	ARG	1	0.923	0.973	71.619	4.491	4.491	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.003	-0.007	71.317	0.040	0.040	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.896	0.961	73.480	4.238	4.238	0.000	0.000	0.000	0.000
233	A	262	GLN	0	-0.009	-0.016	75.866	0.028	0.028	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.861	0.892	73.969	4.349	4.349	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.027	0.000	74.390	0.029	0.029	0.000	0.000	0.000	0.000
236	A	265	THR	0	-0.009	-0.008	77.549	0.037	0.037	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.955	-0.964	80.319	-3.967	-3.967	0.000	0.000	0.000	0.000
238	A	267	LEU	0	-0.074	-0.045	77.237	0.036	0.036	0.000	0.000	0.000	0.000
239	A	268	GLU	-1	-0.855	-0.918	78.085	-4.107	-4.107	0.000	0.000	0.000	0.000
240	A	269	GLY	0	-0.020	-0.002	81.820	0.036	0.036	0.000	0.000	0.000	0.000
241	A	270	ASP	-1	-0.795	-0.864	84.455	-3.704	-3.704	0.000	0.000	0.000	0.000
242	A	271	ALA	0	0.018	0.004	86.024	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	272	SER	0	-0.120	-0.065	88.249	0.019	0.019	0.000	0.000	0.000	0.000
244	A	273	LEU	0	-0.067	-0.030	80.353	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	274	ALA	0	-0.017	-0.008	84.144	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	275	GLN	0	0.001	-0.015	78.097	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	276	GLY	0	0.034	0.021	79.127	0.026	0.026	0.000	0.000	0.000	0.000
248	A	277	GLN	0	0.042	-0.010	77.070	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.886	0.934	69.576	4.492	4.492	0.000	0.000	0.000	0.000
250	A	279	GLN	0	-0.083	-0.039	73.032	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	280	ASN	0	0.073	0.074	73.969	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ARG)