FMO DATABASE

FMODB ID: 4JQ5N

Calculation Name: 3ZPJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZPJ

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTT4

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5338799.399724
FMO2-HF: Nuclear repulsion	5196426.434724
FMO2-HF: Total energy	-142372.965
FMO2-MP2: Total energy	-142787.398376

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:1:MET)

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

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.
-4.566	0.824	1.296	-2.382	-4.304	0.007

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.009

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	3	THR	0	0.063	0.045	3.029	-2.003	0.941	0.178	-1.385	-1.737	0.005
4	A	4	LEU	0	0.026	0.002	2.703	-4.200	-1.966	1.119	-0.943	-2.410	0.002
5	A	5	GLU	-1	-0.978	-0.970	4.447	-2.532	-2.320	-0.001	-0.054	-0.157	0.000
6	A	6	GLU	-1	-0.859	-0.946	6.273	0.860	0.860	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.002	0.003	7.433	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.039	-0.034	6.993	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.027	0.010	10.121	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.031	-0.002	12.120	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	0.014	13.147	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.876	-0.911	14.308	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.720	0.845	16.187	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.017	0.010	18.032	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.074	-0.030	17.300	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.038	0.000	17.026	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.910	-0.956	17.115	0.292	0.292	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.932	-0.972	16.137	0.270	0.270	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.011	-0.008	12.939	0.076	0.076	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.012	-0.003	12.691	0.160	0.160	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.009	0.003	14.632	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.793	0.887	8.864	-0.862	-0.862	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.024	0.001	9.995	0.298	0.298	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.087	-0.065	10.514	0.115	0.115	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.914	-0.947	8.812	0.823	0.823	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.063	-0.022	6.015	0.377	0.377	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.959	-0.973	7.072	0.147	0.147	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.845	-0.925	8.264	0.645	0.645	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.048	0.014	10.036	0.149	0.149	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.029	0.019	12.599	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.950	-0.983	6.041	2.067	2.067	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.039	-0.034	9.471	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.000	0.006	10.988	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.012	0.006	10.413	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.054	-0.018	7.620	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.019	0.011	10.606	-0.143	-0.143	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.003	-0.033	14.075	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.909	0.966	8.238	-1.258	-1.258	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.009	0.008	11.851	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.024	0.020	14.925	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.018	0.012	16.969	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.053	-0.041	15.005	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.032	0.000	18.016	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.046	0.006	20.385	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.071	-0.031	18.923	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.094	-0.056	17.593	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.949	-0.967	22.526	0.097	0.097	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.004	0.015	21.988	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.035	-0.024	21.610	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.038	0.015	23.666	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.932	-0.970	25.524	0.175	0.175	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.009	-0.005	20.912	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.007	-0.008	21.621	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.011	-0.006	22.613	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.025	0.024	23.027	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.023	0.013	17.189	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.006	0.004	19.474	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.930	-0.961	21.424	0.241	0.241	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.844	-0.902	17.951	0.434	0.434	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.020	-0.011	17.450	0.027	0.027	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.012	-0.016	18.402	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.041	-0.013	20.444	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.023	0.006	14.778	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.051	0.030	18.561	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.921	0.969	20.071	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.839	0.894	20.273	-0.322	-0.322	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.023	16.643	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.881	0.939	20.492	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.788	-0.871	20.369	0.228	0.228	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.069	0.033	21.746	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.044	0.025	21.063	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.047	-0.056	16.196	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.741	0.885	18.678	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.053	0.043	21.106	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.012	0.006	15.941	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	-0.003	17.453	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.001	-0.008	18.393	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.004	-0.015	19.671	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.058	-0.019	14.676	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.001	-0.008	18.247	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.013	0.003	20.763	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.008	-0.015	18.909	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.021	-0.014	17.789	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.008	0.005	20.886	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.025	0.015	24.315	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.071	-0.028	20.307	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.109	-0.047	23.170	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.962	-0.974	25.802	0.103	0.103	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.045	-0.010	27.349	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.864	-0.918	29.015	0.119	0.119	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.964	-0.988	30.734	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.865	-0.941	28.669	0.165	0.165	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.003	0.001	26.549	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.010	-0.002	27.395	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.796	-0.838	29.994	0.170	0.170	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.009	-0.027	23.825	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.039	-0.005	22.941	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.053	-0.036	26.966	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.803	0.886	26.890	-0.195	-0.195	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.035	-0.018	24.120	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.015	-0.014	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.937	-0.965	28.602	0.130	0.130	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.948	25.302	0.206	0.206	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.026	0.001	25.985	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.107	-0.063	27.238	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.892	-0.935	28.693	0.118	0.118	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.117	-0.048	24.671	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.932	-0.953	28.428	0.086	0.086	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.003	-0.007	26.804	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.058	0.034	28.140	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.006	-0.019	24.763	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.928	-0.966	22.916	0.170	0.170	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.915	0.961	23.930	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.040	0.013	25.469	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.044	-0.013	20.299	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.019	0.020	20.936	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.043	0.016	21.998	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.027	-0.008	21.491	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.037	-0.018	16.956	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.025	0.018	19.543	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.014	0.009	22.114	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.021	-0.017	15.211	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.015	0.007	16.056	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.023	0.020	20.466	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.017	-0.011	22.165	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.086	-0.041	17.671	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.015	-0.010	20.976	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.021	0.013	23.643	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.061	-0.057	26.149	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.001	-0.007	27.370	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.883	-0.954	28.379	0.070	0.070	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.004	-0.007	29.491	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.015	0.014	25.303	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.030	-0.020	27.122	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.889	-0.934	29.248	0.087	0.087	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.033	0.012	26.383	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.005	-0.013	21.743	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.032	-0.015	27.140	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.053	0.041	30.396	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.043	-0.004	25.779	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.026	-0.038	27.908	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.893	-0.965	29.285	0.056	0.056	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.081	-0.050	29.365	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.033	-0.006	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.039	-0.014	29.884	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.034	0.032	32.709	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.028	0.003	32.059	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.960	-0.984	34.081	0.038	0.038	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.020	-0.004	31.048	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.019	33.236	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.039	0.005	32.124	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.038	0.000	29.451	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.011	0.003	27.493	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.853	0.931	26.922	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.019	-0.003	26.229	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.893	-0.948	22.169	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.007	-0.006	22.428	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.034	0.004	23.409	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.008	-0.003	22.401	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.888	0.952	13.590	-0.133	-0.133	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.036	0.016	20.129	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.039	0.028	22.516	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.842	-0.912	17.480	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.050	-0.031	16.372	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.013	0.011	19.490	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.826	-0.908	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.878	0.939	13.508	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.065	0.030	18.796	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.066	0.041	21.198	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.892	-0.918	19.428	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.131	-0.071	18.126	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.044	0.038	21.069	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.032	0.028	24.844	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.008	-0.014	27.873	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.088	-0.050	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.816	-0.907	28.812	0.063	0.063	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.043	-0.014	26.332	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.035	-0.024	27.727	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.825	-0.918	30.366	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.004	0.019	25.015	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.029	-0.044	23.137	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.847	0.920	27.369	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.029	0.033	28.200	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.039	0.019	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.015	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.818	-0.895	28.670	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.021	0.015	25.807	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.046	-0.050	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.938	-0.968	27.428	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.754	0.865	31.049	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.037	-0.014	27.194	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.055	-0.008	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.001	0.015	24.239	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.051	-0.001	26.513	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.048	-0.022	23.345	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.936	0.952	19.976	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.049	0.035	23.910	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.021	0.016	27.203	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.035	-0.019	21.732	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.035	0.019	23.899	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.901	-0.945	26.027	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.939	0.970	26.272	0.050	0.050	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.736	0.830	19.898	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.015	0.018	26.953	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.957	-0.972	30.150	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.045	-0.010	26.262	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.009	-0.005	28.528	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.923	0.959	30.256	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.106	-0.052	33.379	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.049	-0.033	30.936	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.007	0.012	31.530	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.815	-0.912	33.167	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.076	-0.028	32.220	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.015	0.029	29.680	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.028	-0.030	26.759	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.091	0.070	22.005	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.033	-0.007	21.795	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.031	-0.019	22.758	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.842	0.915	24.605	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.032	0.013	20.004	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.056	-0.031	22.048	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.031	0.013	23.620	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.015	0.026	21.796	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.907	0.960	17.832	0.074	0.074	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.049	0.033	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.812	0.900	21.955	0.101	0.101	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.071	0.010	25.833	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.025	0.009	29.288	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.010	0.001	21.924	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.051	0.022	27.139	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.008	0.001	28.137	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.026	-0.008	28.849	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.020	-0.010	24.779	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.004	0.002	29.387	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.814	0.899	32.510	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.931	0.980	27.262	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.931	0.956	27.450	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.046	0.039	31.764	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.010	-0.006	36.175	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.023	0.003	39.753	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.021	0.006	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.040	0.023	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.892	0.944	37.421	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.011	0.008	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.017	-0.015	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.074	0.032	35.849	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.757	-0.863	35.531	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.019	-0.011	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.791	-0.902	35.163	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.002	-0.004	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.005	-0.001	34.324	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.025	-0.022	37.109	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.046	0.016	28.648	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	MET	0	-0.044	-0.022	32.619	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.808	0.918	34.259	0.018	0.018	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.895	0.930	35.055	0.011	0.011	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.061	-0.010	30.254	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.056	-0.028	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.001	-0.008	32.690	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.004	-0.028	35.416	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.783	-0.868	33.692	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.036	-0.026	37.362	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.039	-0.019	38.307	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.838	-0.921	39.284	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.054	-0.025	35.848	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.016	-0.016	39.117	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.841	-0.903	42.060	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	LYN	0	-0.013	-0.006	37.676	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.021	-0.016	40.462	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.071	-0.048	41.997	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.814	-0.888	45.437	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	CYS	0	-0.166	-0.066	42.157	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.844	-0.910	45.963	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.046	-0.027	47.728	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.023	-0.001	45.312	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.955	0.977	48.353	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	278	PHE	0	0.032	0.001	46.195	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.020	-0.001	47.354	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.719	-0.875	49.567	0.007	0.007	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.048	0.030	45.611	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.031	0.026	44.061	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.025	0.018	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.034	-0.036	48.429	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.004	0.005	39.833	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.039	0.018	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.002	0.002	45.655	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.886	0.957	42.403	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.033	0.018	39.778	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.012	-0.009	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.049	-0.046	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.871	-0.923	41.344	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.017	0.015	40.047	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.025	0.003	43.401	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.021	0.007	46.570	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.069	0.012	48.237	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.946	0.987	50.686	0.013	0.013	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.705	0.807	47.577	0.014	0.014	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.066	0.039	49.229	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.001	0.005	50.661	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.885	0.940	53.253	0.007	0.007	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.056	0.027	48.932	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.057	0.027	52.460	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.872	0.926	53.823	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.915	-0.943	54.490	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.071	-0.008	51.638	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.007	-0.013	54.885	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.002	0.001	54.411	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.040	0.015	56.488	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	HIS	0	0.052	0.038	56.099	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.857	0.900	50.173	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.866	0.939	53.626	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.007	-0.026	55.871	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.817	-0.887	51.481	0.006	0.006	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.004	-0.005	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.013	-0.013	52.722	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.831	0.912	54.577	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.009	0.004	50.270	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.010	-0.007	51.719	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.015	0.008	53.214	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.011	-0.004	52.957	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.837	-0.902	48.777	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.069	-0.049	52.300	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.014	0.011	55.274	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.932	0.965	49.583	0.008	0.008	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.779	0.898	48.655	0.013	0.013	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.941	0.974	53.961	0.013	0.013	0.000	0.000	0.000	0.000
327	A	328	LYS	1	0.864	0.928	55.229	0.013	0.013	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.085	0.027	58.877	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.885	-0.929	60.637	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.833	-0.921	60.040	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.017	0.000	58.998	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.948	0.978	61.348	0.007	0.007	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.922	0.947	63.957	0.007	0.007	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.024	-0.007	57.838	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.018	0.009	59.784	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.952	-0.984	62.376	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.065	-0.026	61.691	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	ILE	0	-0.072	-0.023	59.216	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.028	-0.020	60.370	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.837	-0.918	60.492	0.005	0.005	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.022	0.007	62.538	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.926	0.949	58.973	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.003	-0.005	56.783	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.825	0.904	60.222	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.821	-0.904	62.400	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.849	-0.892	57.570	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.005	-0.009	58.389	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.050	-0.018	59.371	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.063	-0.042	61.447	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.816	-0.892	55.493	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.046	-0.028	58.058	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.058	-0.021	59.928	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.046	-0.007	55.632	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.046	-0.028	58.928	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.940	-0.969	54.876	-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:1:MET)