FMO DATABASE

FMODB ID: JL1J9

Calculation Name: 2ZV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZV6

Chain ID: A

ChEMBL ID:

UniProt ID: P29508

Base Structure: X-ray

Registration Date: 2023-09-20

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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6090747.087326
FMO2-HF: Nuclear repulsion	5948536.153523
FMO2-HF: Total energy	-142210.933802
FMO2-MP2: Total energy	-142628.081619

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-30.894	-20.567	9.137	-7.474	-11.99	0.028

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.025

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	4	LEU	0	-0.011	0.004	2.099	-8.561	-5.664	5.506	-3.526	-4.878	0.029
4	A	5	SER	0	-0.021	-0.011	2.516	-3.653	-1.854	1.015	-0.864	-1.950	0.001
5	A	6	GLU	-1	-0.850	-0.920	3.990	-0.448	0.049	0.001	-0.142	-0.355	0.000
6	A	7	ALA	0	0.020	0.014	6.019	0.398	0.398	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.016	-0.022	7.047	0.216	0.216	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.059	-0.048	7.479	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.828	0.892	9.793	0.841	0.841	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.053	0.027	12.048	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.015	-0.003	12.003	0.044	0.044	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.008	0.004	13.337	0.024	0.024	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.859	-0.905	16.634	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.007	-0.005	16.541	0.026	0.026	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.002	0.008	18.251	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.011	-0.018	19.905	0.024	0.024	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.027	-0.008	22.045	0.030	0.030	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.027	0.014	19.852	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.801	0.882	23.133	0.248	0.248	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.830	0.919	25.876	0.075	0.075	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.047	-0.019	27.563	0.021	0.021	0.000	0.000	0.000	0.000
22	A	23	LYN	0	-0.021	-0.008	27.429	0.011	0.011	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.891	-0.927	28.020	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.058	-0.029	30.041	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.048	0.018	26.358	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.017	0.028	22.697	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.001	-0.017	18.925	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.033	0.011	15.915	0.046	0.046	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.011	-0.012	13.754	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.002	0.009	11.729	0.093	0.093	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.039	0.052	6.402	0.197	0.197	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.014	-0.016	10.451	0.180	0.180	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.031	0.035	13.397	0.133	0.133	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.007	-0.033	9.398	0.141	0.141	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.067	-0.039	10.531	0.197	0.197	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.001	0.005	11.726	0.105	0.105	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.021	0.003	14.834	0.044	0.044	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.018	0.012	12.389	0.086	0.086	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.035	-0.017	13.410	0.034	0.034	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.026	0.018	15.887	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.065	-0.024	13.186	0.033	0.033	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.066	-0.035	15.121	0.042	0.042	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.028	0.017	17.443	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.031	0.003	19.809	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.823	0.894	20.679	-0.336	-0.336	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.783	-0.891	22.858	0.370	0.370	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.027	0.022	22.117	0.030	0.030	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.041	0.002	22.523	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.008	-0.005	18.599	0.020	0.020	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.044	-0.025	17.896	0.063	0.063	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.028	0.010	18.537	0.014	0.014	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.029	0.003	15.441	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.897	0.954	14.007	-0.955	-0.955	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.927	0.969	14.152	-0.159	-0.159	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.074	-0.032	16.450	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.021	-0.018	11.454	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.036	-0.023	10.906	0.197	0.197	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.050	-0.016	8.070	0.180	0.180	0.000	0.000	0.000	0.000
59	A	80	ASN	0	-0.001	-0.007	7.879	0.090	0.090	0.000	0.000	0.000	0.000
60	A	81	VAL	0	0.047	0.010	6.640	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	82	HIS	0	0.111	0.089	7.165	0.332	0.332	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.050	0.041	8.414	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	84	GLN	0	-0.001	-0.008	3.138	-5.168	-3.698	0.095	-0.580	-0.985	0.005
64	A	85	PHE	0	0.068	0.025	4.992	-1.655	-1.587	-0.001	0.000	-0.067	0.000
65	A	86	GLN	0	0.027	0.026	6.917	-0.512	-0.512	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.827	0.909	5.683	-1.875	-1.875	0.000	0.000	0.000	0.000
67	A	88	LEU	0	0.013	0.008	2.459	-1.065	-0.544	0.552	-0.269	-0.804	-0.003
68	A	89	LEU	0	0.018	0.024	6.266	0.089	0.089	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.042	-0.031	9.761	0.074	0.074	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.856	-0.905	8.259	-1.277	-1.277	0.000	0.000	0.000	0.000
71	A	92	PHE	0	0.001	-0.009	7.632	0.041	0.041	0.000	0.000	0.000	0.000
72	A	93	ASN	0	0.010	-0.004	12.085	0.053	0.053	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.800	0.901	12.320	0.824	0.824	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.020	0.007	15.776	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.043	-0.020	17.017	0.020	0.020	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.776	-0.888	19.906	-0.293	-0.293	0.000	0.000	0.000	0.000
77	A	98	ALA	0	-0.011	0.011	17.929	0.009	0.009	0.000	0.000	0.000	0.000
78	A	99	TYR	0	-0.055	-0.047	14.413	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.796	-0.879	19.824	-0.237	-0.237	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.024	-0.016	14.541	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.800	0.919	19.087	0.270	0.270	0.000	0.000	0.000	0.000
82	A	103	ILE	0	0.041	0.013	13.557	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.032	0.037	17.836	0.042	0.042	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.025	0.007	16.405	0.006	0.006	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.812	0.928	19.055	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.015	0.021	21.481	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.076	0.026	23.254	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.027	0.004	27.096	0.006	0.006	0.000	0.000	0.000	0.000
89	A	110	GLU	-1	-0.699	-0.819	29.549	0.064	0.064	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.750	0.860	33.119	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	112	THR	0	-0.065	-0.052	34.817	0.005	0.005	0.000	0.000	0.000	0.000
92	A	113	TYR	0	-0.071	-0.040	31.152	0.003	0.003	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.005	-0.003	31.827	0.000	0.000	0.000	0.000	0.000	0.000
94	A	115	PHE	0	-0.003	-0.012	26.147	0.014	0.014	0.000	0.000	0.000	0.000
95	A	116	LEU	0	-0.003	-0.003	26.608	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	117	GLN	0	-0.031	-0.039	25.878	0.005	0.005	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.919	-0.949	21.986	0.460	0.460	0.000	0.000	0.000	0.000
98	A	119	TYR	0	0.039	0.004	19.528	0.012	0.012	0.000	0.000	0.000	0.000
99	A	120	LEU	0	-0.015	-0.016	20.921	0.016	0.016	0.000	0.000	0.000	0.000
100	A	121	ASP	-1	-0.830	-0.910	21.456	0.248	0.248	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.043	-0.017	17.862	0.022	0.022	0.000	0.000	0.000	0.000
102	A	123	ILE	0	-0.037	-0.020	16.711	0.048	0.048	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.853	0.936	16.890	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.866	0.952	14.733	-0.696	-0.696	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.017	-0.035	11.905	0.011	0.011	0.000	0.000	0.000	0.000
106	A	127	TYR	0	0.011	-0.037	10.844	0.039	0.039	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.009	0.008	12.194	-0.188	-0.188	0.000	0.000	0.000	0.000
108	A	129	THR	0	-0.010	-0.009	16.587	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.012	-0.033	19.105	0.026	0.026	0.000	0.000	0.000	0.000
110	A	131	VAL	0	0.032	0.015	21.997	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.896	-0.942	24.580	0.026	0.026	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.005	0.004	27.958	0.001	0.001	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.021	-0.016	31.061	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.797	-0.893	33.176	0.054	0.054	0.000	0.000	0.000	0.000
115	A	136	PHE	0	0.014	-0.008	29.999	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	137	ALA	0	-0.010	-0.005	35.996	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	138	ASN	0	-0.066	-0.044	39.031	0.001	0.001	0.000	0.000	0.000	0.000
118	A	139	ALA	0	0.044	0.043	39.599	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	140	PRO	0	0.006	0.020	36.843	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.824	-0.915	36.622	0.008	0.008	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.868	-0.940	38.069	0.009	0.009	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.022	-0.031	33.878	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.744	0.848	33.074	0.031	0.031	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.788	0.875	32.767	0.008	0.008	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.877	0.945	32.476	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	147	ILE	0	0.013	0.010	27.456	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.022	-0.016	28.522	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	149	SER	0	0.044	0.012	29.653	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.003	0.030	21.658	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	151	VAL	0	0.010	-0.005	24.491	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.791	-0.859	26.020	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.033	-0.032	27.947	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	154	GLN	0	-0.007	-0.004	23.236	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.051	-0.055	22.454	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	156	ASN	0	-0.014	-0.022	24.588	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	GLU	-1	-0.855	-0.907	27.105	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.785	0.905	25.880	0.216	0.216	0.000	0.000	0.000	0.000
138	A	159	ILE	0	-0.006	-0.014	22.787	0.002	0.002	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.812	0.884	27.132	0.126	0.126	0.000	0.000	0.000	0.000
140	A	161	ASN	0	-0.073	-0.070	29.906	0.003	0.003	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.025	0.013	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.046	0.042	28.352	0.002	0.002	0.000	0.000	0.000	0.000
143	A	164	PRO	0	0.057	0.045	30.996	0.002	0.002	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.740	-0.867	34.579	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.004	0.003	37.602	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.049	-0.018	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.008	0.006	30.226	0.006	0.006	0.000	0.000	0.000	0.000
148	A	169	GLY	0	0.043	0.019	34.361	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	170	SER	0	0.041	0.014	36.521	0.004	0.004	0.000	0.000	0.000	0.000
150	A	171	ASN	0	-0.026	-0.005	37.405	0.000	0.000	0.000	0.000	0.000	0.000
151	A	172	THR	0	-0.048	-0.023	31.315	0.004	0.004	0.000	0.000	0.000	0.000
152	A	173	THR	0	0.010	-0.011	30.668	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.004	-0.013	24.759	0.008	0.008	0.000	0.000	0.000	0.000
154	A	175	VAL	0	-0.004	0.002	26.118	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.032	0.000	18.591	0.007	0.007	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.009	0.001	22.421	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	178	ASN	0	0.009	-0.004	15.884	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.055	0.038	19.852	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	180	ILE	0	-0.053	-0.031	15.138	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	181	TYR	0	-0.001	-0.030	19.416	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.005	-0.009	16.202	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.882	0.937	20.086	0.285	0.285	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.037	0.019	20.661	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.063	-0.041	21.350	0.040	0.040	0.000	0.000	0.000	0.000
165	A	186	TRP	0	-0.026	-0.025	20.304	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.819	-0.917	20.236	-0.462	-0.462	0.000	0.000	0.000	0.000
167	A	188	LYS	1	0.820	0.920	22.494	0.416	0.416	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.834	0.902	25.829	0.229	0.229	0.000	0.000	0.000	0.000
169	A	190	PHE	0	0.060	0.050	25.504	0.014	0.014	0.000	0.000	0.000	0.000
170	A	191	ASN	0	-0.014	-0.026	30.245	0.010	0.010	0.000	0.000	0.000	0.000
171	A	192	LYS	1	0.989	0.989	34.055	0.157	0.157	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.848	-0.909	35.641	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.854	-0.888	35.026	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	195	THR	0	-0.002	-0.027	33.830	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.754	0.859	36.031	0.157	0.157	0.000	0.000	0.000	0.000
176	A	197	GLU	-1	-0.813	-0.882	37.384	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.863	-0.913	35.178	-0.175	-0.175	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.888	0.932	37.773	0.138	0.138	0.000	0.000	0.000	0.000
179	A	200	PHE	0	0.011	0.010	29.359	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	201	TRP	0	-0.005	-0.017	34.191	0.017	0.017	0.000	0.000	0.000	0.000
181	A	202	PRO	0	-0.045	-0.023	33.003	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	203	ASN	0	0.059	0.026	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	204	LYS	1	0.842	0.879	35.827	0.162	0.162	0.000	0.000	0.000	0.000
184	A	205	ASN	0	-0.040	-0.001	38.551	0.002	0.002	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.054	-0.037	38.997	0.008	0.008	0.000	0.000	0.000	0.000
186	A	207	TYR	0	-0.005	0.005	38.192	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.870	0.921	36.278	0.145	0.145	0.000	0.000	0.000	0.000
188	A	209	SER	0	-0.055	-0.021	37.392	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	210	ILE	0	-0.019	-0.011	32.782	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	211	GLN	0	-0.009	-0.013	34.627	0.004	0.004	0.000	0.000	0.000	0.000
191	A	212	MET	0	-0.033	0.000	31.697	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	213	MET	0	-0.016	0.007	27.218	0.014	0.014	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.868	0.924	31.253	0.171	0.171	0.000	0.000	0.000	0.000
194	A	215	GLN	0	-0.037	-0.044	26.629	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.028	0.024	29.577	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.041	-0.026	26.532	0.009	0.009	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.083	-0.058	25.063	0.018	0.018	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.050	0.019	21.624	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	220	HIS	0	0.044	0.031	17.871	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	221	PHE	0	0.010	-0.004	19.783	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	222	ALA	0	0.035	0.012	19.540	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	223	SER	0	-0.007	0.007	21.482	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.003	-0.005	19.375	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	225	GLU	-1	-0.852	-0.924	23.371	-0.293	-0.293	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.842	-0.926	22.597	-0.303	-0.303	0.000	0.000	0.000	0.000
206	A	227	VAL	0	-0.015	-0.006	22.066	0.020	0.020	0.000	0.000	0.000	0.000
207	A	228	GLN	0	-0.002	0.017	25.011	0.010	0.010	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.003	0.006	23.346	0.010	0.010	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.858	0.939	24.131	0.274	0.274	0.000	0.000	0.000	0.000
210	A	231	VAL	0	0.006	-0.003	17.284	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	232	LEU	0	-0.021	-0.004	19.849	0.022	0.022	0.000	0.000	0.000	0.000
212	A	233	GLU	-1	-0.771	-0.875	14.367	-0.942	-0.942	0.000	0.000	0.000	0.000
213	A	234	ILE	0	-0.012	-0.004	17.818	0.058	0.058	0.000	0.000	0.000	0.000
214	A	235	PRO	0	-0.012	-0.012	17.290	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	236	TYR	0	0.012	0.004	17.020	0.063	0.063	0.000	0.000	0.000	0.000
216	A	237	LYS	1	0.785	0.873	18.781	0.304	0.304	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.040	0.018	17.775	0.005	0.005	0.000	0.000	0.000	0.000
218	A	239	LYS	1	0.792	0.895	16.405	0.527	0.527	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.870	-0.921	11.637	-0.849	-0.849	0.000	0.000	0.000	0.000
220	A	241	LEU	0	0.016	0.018	11.435	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	242	SER	0	-0.003	-0.004	13.220	0.099	0.099	0.000	0.000	0.000	0.000
222	A	243	MET	0	-0.040	-0.002	14.182	-0.095	-0.095	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.024	-0.003	13.569	0.043	0.043	0.000	0.000	0.000	0.000
224	A	245	VAL	0	-0.025	-0.016	16.638	0.009	0.009	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.018	0.006	16.623	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	247	LEU	0	0.017	0.014	20.839	0.018	0.018	0.000	0.000	0.000	0.000
227	A	248	PRO	0	-0.002	0.015	24.645	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	249	ASN	0	-0.021	-0.031	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.796	-0.894	29.695	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.033	-0.002	30.756	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.775	-0.892	31.386	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	253	GLY	0	-0.024	-0.008	29.678	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.006	0.001	24.823	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	255	GLN	0	-0.039	-0.021	25.767	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.850	0.908	26.309	0.234	0.234	0.000	0.000	0.000	0.000
236	A	257	LEU	0	0.023	-0.002	20.684	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.787	-0.878	22.057	-0.306	-0.306	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.811	-0.878	22.510	-0.205	-0.205	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.854	0.934	22.394	0.244	0.244	0.000	0.000	0.000	0.000
240	A	261	LEU	0	-0.002	0.015	17.230	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.019	0.002	16.300	0.024	0.024	0.000	0.000	0.000	0.000
242	A	263	ALA	0	0.072	0.029	10.796	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.830	-0.906	11.493	-0.910	-0.910	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.828	0.934	12.870	0.365	0.365	0.000	0.000	0.000	0.000
245	A	266	LEU	0	0.010	0.015	11.356	0.004	0.004	0.000	0.000	0.000	0.000
246	A	267	MET	0	-0.025	0.003	5.810	-0.281	-0.281	0.000	0.000	0.000	0.000
247	A	268	GLU	-1	-0.913	-0.954	10.033	-0.546	-0.546	0.000	0.000	0.000	0.000
248	A	269	TRP	0	-0.017	-0.023	13.291	0.009	0.009	0.000	0.000	0.000	0.000
249	A	270	THR	0	-0.001	-0.013	11.849	0.000	0.000	0.000	0.000	0.000	0.000
250	A	271	SER	0	-0.001	0.011	10.403	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	272	LEU	0	0.014	-0.018	11.729	0.129	0.129	0.000	0.000	0.000	0.000
252	A	273	GLN	0	-0.042	-0.002	11.320	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.066	-0.036	14.219	0.135	0.135	0.000	0.000	0.000	0.000
254	A	275	MET	0	-0.037	0.013	16.067	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	276	ARG	1	0.933	0.950	18.591	0.391	0.391	0.000	0.000	0.000	0.000
256	A	277	GLU	-1	-0.838	-0.885	21.262	-0.409	-0.409	0.000	0.000	0.000	0.000
257	A	278	THR	0	-0.034	-0.017	22.567	0.037	0.037	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.917	0.957	25.932	0.221	0.221	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.023	0.007	25.144	0.006	0.006	0.000	0.000	0.000	0.000
260	A	281	ASP	-1	-0.836	-0.918	28.258	-0.222	-0.222	0.000	0.000	0.000	0.000
261	A	282	LEU	0	-0.039	-0.006	24.582	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	283	HIS	0	-0.047	-0.042	28.457	0.017	0.017	0.000	0.000	0.000	0.000
263	A	284	LEU	0	0.051	0.007	23.735	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.035	0.018	27.711	0.012	0.012	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.818	0.897	28.293	0.203	0.203	0.000	0.000	0.000	0.000
266	A	287	PHE	0	-0.027	-0.008	22.946	0.018	0.018	0.000	0.000	0.000	0.000
267	A	288	LYS	1	0.899	0.929	26.332	0.197	0.197	0.000	0.000	0.000	0.000
268	A	289	VAL	0	-0.026	-0.008	23.969	0.012	0.012	0.000	0.000	0.000	0.000
269	A	290	GLU	-1	-0.831	-0.917	25.069	-0.191	-0.191	0.000	0.000	0.000	0.000
270	A	291	GLU	-1	-0.802	-0.860	24.115	-0.183	-0.183	0.000	0.000	0.000	0.000
271	A	292	SER	0	0.002	-0.020	24.247	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	293	TYR	0	-0.066	-0.068	22.121	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.789	-0.893	24.399	0.011	0.011	0.000	0.000	0.000	0.000
274	A	295	LEU	0	-0.014	-0.015	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.863	0.939	23.547	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	297	ASP	-1	-0.747	-0.862	25.723	0.042	0.042	0.000	0.000	0.000	0.000
277	A	298	THR	0	0.007	0.018	22.845	0.005	0.005	0.000	0.000	0.000	0.000
278	A	299	LEU	0	0.024	-0.006	18.416	0.004	0.004	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.795	0.882	22.389	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	301	THR	0	-0.071	-0.045	25.499	0.005	0.005	0.000	0.000	0.000	0.000
281	A	302	MET	0	-0.014	0.012	19.355	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	303	GLY	0	0.000	0.001	21.504	0.026	0.026	0.000	0.000	0.000	0.000
283	A	304	MET	0	-0.064	-0.006	19.102	0.045	0.045	0.000	0.000	0.000	0.000
284	A	305	VAL	0	0.045	-0.004	22.709	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	306	ASP	-1	-0.785	-0.867	25.152	0.228	0.228	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.017	-0.011	21.794	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	308	PHE	0	-0.043	-0.010	23.128	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	309	ASN	0	-0.046	-0.032	28.242	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.045	0.017	30.644	0.011	0.011	0.000	0.000	0.000	0.000
290	A	311	ASP	-1	-0.866	-0.917	30.058	0.182	0.182	0.000	0.000	0.000	0.000
291	A	312	ALA	0	-0.067	-0.016	27.058	0.022	0.022	0.000	0.000	0.000	0.000
292	A	313	ASP	-1	-0.776	-0.855	25.538	0.274	0.274	0.000	0.000	0.000	0.000
293	A	314	LEU	0	-0.036	-0.041	23.131	0.045	0.045	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.002	-0.029	25.376	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.049	-0.013	23.164	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	317	MET	0	-0.054	-0.014	21.770	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	318	THR	0	0.019	0.011	25.246	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	319	GLY	0	-0.003	0.021	27.820	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	320	SER	0	-0.038	-0.027	29.389	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	321	ARG	1	0.832	0.898	29.377	-0.207	-0.207	0.000	0.000	0.000	0.000
301	A	322	GLY	0	0.049	0.022	30.935	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	323	LEU	0	-0.020	0.019	27.055	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	324	VAL	0	0.007	0.005	28.640	0.015	0.015	0.000	0.000	0.000	0.000
304	A	325	LEU	0	-0.005	0.011	22.267	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	326	SER	0	0.002	-0.003	26.863	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	327	GLY	0	0.028	0.019	27.171	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	328	VAL	0	-0.031	-0.023	20.626	0.019	0.019	0.000	0.000	0.000	0.000
308	A	329	LEU	0	0.035	0.038	23.469	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	330	HIS	0	-0.004	-0.003	17.608	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	331	LYS	1	0.835	0.915	21.265	0.144	0.144	0.000	0.000	0.000	0.000
311	A	332	ALA	0	0.008	0.021	19.701	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	333	PHE	0	-0.023	-0.014	21.362	0.013	0.013	0.000	0.000	0.000	0.000
313	A	334	VAL	0	0.001	0.002	20.485	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.809	-0.882	22.837	-0.194	-0.194	0.000	0.000	0.000	0.000
315	A	336	VAL	0	-0.003	0.014	23.200	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.033	-0.052	25.599	0.039	0.039	0.000	0.000	0.000	0.000
317	A	338	GLU	-1	-0.685	-0.831	27.176	-0.226	-0.226	0.000	0.000	0.000	0.000
318	A	339	GLU	-1	-0.857	-0.879	26.903	-0.253	-0.253	0.000	0.000	0.000	0.000
319	A	340	GLY	0	0.067	0.035	25.659	-0.024	-0.024	0.000	0.000	0.000	0.000
320	A	360	ASN	0	-0.047	-0.024	31.064	0.004	0.004	0.000	0.000	0.000	0.000
321	A	361	GLU	-1	-0.769	-0.854	27.308	-0.259	-0.259	0.000	0.000	0.000	0.000
322	A	362	GLU	-1	-0.854	-0.926	29.869	-0.240	-0.240	0.000	0.000	0.000	0.000
323	A	363	PHE	0	0.003	-0.018	22.583	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	364	HIS	1	0.880	0.920	28.057	0.207	0.207	0.000	0.000	0.000	0.000
325	A	365	CYS	0	-0.036	0.011	25.790	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	366	ASN	0	-0.007	-0.016	28.735	0.002	0.002	0.000	0.000	0.000	0.000
327	A	367	HIS	0	0.002	0.004	29.406	0.029	0.029	0.000	0.000	0.000	0.000
328	A	368	PRO	0	-0.028	-0.011	28.452	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	369	PHE	0	0.009	0.016	22.941	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	370	LEU	0	-0.015	-0.001	18.706	0.012	0.012	0.000	0.000	0.000	0.000
331	A	371	PHE	0	-0.006	-0.016	18.530	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	372	PHE	0	0.031	0.005	11.559	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	373	ILE	0	0.000	0.011	14.044	0.010	0.010	0.000	0.000	0.000	0.000
334	A	374	ARG	1	0.829	0.892	9.152	1.214	1.214	0.000	0.000	0.000	0.000
335	A	375	GLN	0	0.050	0.025	5.487	-0.346	-0.346	0.000	0.000	0.000	0.000
336	A	376	ASN	0	-0.048	-0.042	7.596	-0.478	-0.478	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.869	0.919	6.793	0.815	0.815	0.000	0.000	0.000	0.000
338	A	378	THR	0	-0.052	-0.033	2.372	-2.233	-0.604	1.852	-1.327	-2.154	0.001
339	A	379	ASN	0	0.003	0.008	3.227	-6.310	-5.000	0.118	-0.745	-0.682	-0.005
340	A	380	SER	0	0.037	0.026	3.804	-0.576	-0.440	-0.001	-0.021	-0.115	0.000
341	A	381	ILE	0	-0.014	0.000	5.956	0.661	0.661	0.000	0.000	0.000	0.000
342	A	382	LEU	0	0.000	-0.006	9.468	0.051	0.051	0.000	0.000	0.000	0.000
343	A	383	PHE	0	0.001	-0.002	11.606	0.212	0.212	0.000	0.000	0.000	0.000
344	A	384	TYR	0	0.024	0.002	14.515	-0.138	-0.138	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.029	0.011	16.408	0.069	0.069	0.000	0.000	0.000	0.000
346	A	386	ARG	1	0.755	0.851	20.071	0.213	0.213	0.000	0.000	0.000	0.000
347	A	387	PHE	0	-0.023	-0.019	23.277	0.020	0.020	0.000	0.000	0.000	0.000
348	A	388	SER	0	0.059	0.012	26.087	0.001	0.001	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.010	0.007	29.486	0.016	0.016	0.000	0.000	0.000	0.000
350	A	390	PRO	0	0.000	0.015	31.387	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)