FMO DATABASE

FMODB ID: 5JR4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5354359.056302
FMO2-HF: Nuclear repulsion	5211985.366815
FMO2-HF: Total energy	-142373.689488
FMO2-MP2: Total energy	-142788.085717

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.
-3.935	0.887	2.016	-2.326	-4.512	0.005

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 : 0.006 / q_NPA : -0.004

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	0.047	0.039	3.044	-1.519	1.095	0.131	-1.174	-1.571	0.004
4	A	4	LEU	0	0.023	0.005	2.561	-3.207	-1.334	1.886	-1.037	-2.723	0.001
5	A	5	GLU	-1	-0.961	-0.968	4.345	-2.820	-2.485	-0.001	-0.115	-0.218	0.000
6	A	6	GLU	-1	-0.860	-0.940	6.326	0.684	0.684	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.001	0.013	7.353	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.048	-0.040	7.349	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.022	0.003	10.255	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	-0.011	12.137	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.007	0.001	13.189	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.895	-0.908	14.347	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.748	0.841	15.883	0.066	0.066	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.029	0.022	18.029	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.063	-0.020	16.996	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.039	-0.002	16.766	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.899	-0.949	16.864	0.273	0.273	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.919	-0.967	15.805	0.233	0.233	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.022	-0.014	12.757	0.081	0.081	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.008	-0.004	12.418	0.167	0.167	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.020	-0.005	14.164	0.065	0.065	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.774	0.869	8.278	-0.793	-0.793	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.002	0.008	9.496	0.353	0.353	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.103	-0.081	9.993	0.185	0.185	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.872	-0.925	7.903	0.807	0.807	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.075	-0.030	5.816	0.358	0.358	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.957	-0.975	6.454	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.849	-0.921	7.924	0.718	0.718	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.017	-0.003	9.835	0.122	0.122	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.022	0.020	12.449	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.847	-0.931	6.578	1.785	1.785	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.048	-0.028	9.752	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.009	0.008	11.139	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.071	-0.034	10.046	-0.235	-0.235	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.043	-0.022	7.596	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.014	10.771	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.021	-0.018	14.311	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.860	0.945	8.082	-1.400	-1.400	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.005	0.012	11.904	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.010	0.012	15.033	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.022	0.009	17.034	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.073	-0.053	14.657	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.019	-0.006	17.894	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.007	-0.004	20.492	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.070	-0.039	18.436	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.101	-0.045	17.808	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.944	-0.964	22.455	0.080	0.080	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.007	0.013	22.174	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.032	-0.015	21.550	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.023	0.002	23.485	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.903	-0.960	25.369	0.166	0.166	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.036	-0.016	20.709	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.007	0.000	21.721	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.014	-0.008	22.492	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.048	0.037	22.688	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.001	-0.002	16.944	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.010	0.009	18.951	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.949	-0.974	21.261	0.239	0.239	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.836	-0.894	17.847	0.441	0.441	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.006	-0.001	17.487	0.025	0.025	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.005	-0.002	18.457	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.031	-0.006	20.330	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.023	0.009	14.755	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.052	0.028	18.598	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.898	0.963	20.364	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.840	0.899	19.955	-0.332	-0.332	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.002	16.647	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.886	0.954	20.058	-0.227	-0.227	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.782	-0.876	20.189	0.257	0.257	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.041	0.020	21.775	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.033	0.024	21.407	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.054	15.963	0.067	0.067	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.755	0.891	18.600	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.049	0.033	20.978	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.011	0.008	16.613	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.002	-0.005	17.558	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.040	-0.042	18.545	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.002	-0.016	20.119	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.034	-0.002	15.190	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.001	0.011	18.520	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	0.008	20.767	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.006	-0.026	19.025	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.033	-0.041	17.390	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.015	0.003	20.661	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.020	0.014	24.327	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.087	-0.037	20.311	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.080	-0.029	22.935	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.926	-0.965	25.575	0.103	0.103	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.036	-0.002	27.181	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.865	-0.915	28.819	0.122	0.122	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.966	-0.980	30.623	0.118	0.118	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.941	28.382	0.169	0.169	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.009	-0.003	26.567	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.005	-0.003	27.554	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.808	-0.843	30.314	0.173	0.173	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.013	-0.027	23.987	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.040	-0.003	23.077	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.068	-0.037	27.345	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.820	0.880	27.315	-0.200	-0.200	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.032	-0.011	24.679	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.006	-0.006	26.395	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.909	-0.948	29.294	0.142	0.142	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.837	-0.928	25.479	0.225	0.225	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	-0.010	26.021	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.070	-0.051	27.244	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.894	-0.932	28.856	0.128	0.128	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.106	-0.034	24.799	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.907	-0.949	28.402	0.097	0.097	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.021	-0.007	27.329	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.048	0.013	28.638	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.003	-0.017	25.370	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.933	-0.962	23.142	0.194	0.194	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.876	0.949	24.225	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.056	0.027	26.106	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.041	-0.003	20.785	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.001	0.021	21.313	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.043	0.022	22.522	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.013	-0.025	22.605	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.059	-0.040	17.459	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.012	0.007	20.070	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.015	0.016	22.548	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.015	-0.014	15.197	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.025	0.021	16.263	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.031	0.021	20.720	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.032	-0.020	22.402	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.088	-0.048	17.989	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.002	-0.002	21.233	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.020	0.013	23.872	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.050	-0.057	26.464	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.004	-0.010	27.791	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.889	-0.950	28.795	0.079	0.079	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.009	-0.024	29.901	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.007	0.015	25.670	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.040	-0.031	27.442	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.891	-0.926	29.693	0.099	0.099	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.002	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.008	-0.018	22.129	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.095	-0.042	27.631	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.044	0.025	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.025	0.011	26.278	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.004	-0.021	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.852	-0.935	29.749	0.072	0.072	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.060	-0.038	30.104	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.034	-0.001	25.817	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.041	-0.023	30.459	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.019	0.019	33.311	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.009	0.017	32.623	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.955	-0.976	34.711	0.051	0.051	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.026	-0.011	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.009	-0.015	34.108	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.046	0.014	32.904	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.013	-0.008	30.320	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.010	0.001	28.321	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.849	0.928	27.770	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.009	0.008	26.820	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.895	-0.950	22.746	0.065	0.065	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.020	0.001	22.954	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.035	0.009	24.023	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.011	-0.015	23.157	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.860	0.928	14.040	-0.187	-0.187	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.034	0.013	20.693	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.030	0.021	23.177	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.829	-0.897	17.993	0.082	0.082	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.040	-0.018	17.073	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.009	0.026	19.994	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.835	-0.916	20.809	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.813	0.908	14.852	-0.138	-0.138	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.076	0.045	19.030	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.054	0.033	21.529	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.891	-0.926	19.688	0.024	0.024	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.098	-0.059	18.197	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.062	0.056	21.313	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.014	0.015	25.154	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.020	-0.033	28.178	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.081	-0.054	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.809	-0.894	29.075	0.071	0.071	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.027	-0.016	26.533	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.019	-0.012	27.886	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.794	-0.887	30.859	0.045	0.045	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.042	0.039	25.390	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.049	-0.046	23.363	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.783	0.870	27.728	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.033	0.027	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.018	0.007	24.915	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.021	26.813	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.832	-0.892	29.125	0.033	0.033	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.024	0.016	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.036	-0.041	22.163	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.932	-0.960	27.972	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.766	0.860	31.685	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.030	-0.002	27.985	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.048	-0.016	29.185	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.006	0.009	25.137	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.031	-0.010	26.621	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.027	-0.007	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.935	0.959	20.497	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.039	0.033	24.346	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.057	0.023	27.890	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.061	-0.025	21.987	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.030	0.015	24.422	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.906	-0.951	26.461	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.939	0.975	26.139	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.750	0.843	20.366	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.014	0.014	27.397	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.959	-0.979	30.704	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.059	-0.014	26.506	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.020	-0.002	29.068	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.924	0.962	30.829	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.110	-0.045	33.756	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.047	-0.027	31.165	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.006	0.015	31.870	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.823	-0.911	33.648	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.073	-0.030	32.278	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.021	0.025	30.235	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.012	-0.014	26.967	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.066	0.055	22.205	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.044	0.000	21.767	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.017	-0.003	22.801	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.844	0.906	24.837	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.037	0.020	19.912	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.033	-0.008	21.373	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.022	-0.001	23.696	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.034	0.027	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.864	0.932	17.893	0.061	0.061	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.033	0.039	23.388	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.803	0.881	22.656	0.081	0.081	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.044	0.000	26.207	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.020	-0.011	29.717	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.003	0.014	21.873	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.045	0.021	27.433	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.009	0.001	28.386	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.016	0.004	29.193	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.004	-0.010	24.638	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.006	-0.006	29.233	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.786	0.878	32.520	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.926	0.980	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.936	0.968	27.660	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.037	0.031	31.876	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.009	-0.005	36.327	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.028	0.006	39.897	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.017	-0.003	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.041	0.030	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.864	0.923	37.607	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.003	0.009	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.010	-0.009	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.083	0.029	36.039	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.755	-0.860	35.506	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.029	-0.010	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.764	-0.877	35.132	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.003	-0.002	31.843	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.004	0.003	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.030	-0.021	37.068	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.026	-0.001	28.629	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	MET	0	-0.067	-0.026	32.813	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.820	0.919	34.432	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.885	0.924	35.246	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.045	-0.012	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.048	-0.022	33.622	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.022	-0.028	32.948	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.017	-0.016	35.554	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.744	-0.835	33.506	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.006	-0.012	37.651	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.041	-0.011	38.593	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.857	-0.931	39.547	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.029	-0.017	35.933	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.024	-0.018	39.286	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.816	-0.906	42.155	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LYN	0	0.014	0.014	38.108	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.017	-0.017	40.412	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.056	-0.034	41.802	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.770	-0.865	45.553	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	CYS	0	-0.174	-0.068	41.981	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.822	-0.905	45.777	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.050	-0.023	47.621	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.052	-0.012	45.440	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.952	0.966	48.355	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	278	PHE	0	0.026	0.006	46.448	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.024	0.003	47.473	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.739	-0.888	49.710	0.010	0.010	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.046	0.029	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.036	0.028	44.020	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.017	0.018	46.576	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.029	-0.030	48.503	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.013	-0.004	39.816	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.037	0.018	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.002	0.002	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.862	0.939	41.880	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.045	0.028	39.934	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.015	-0.011	43.620	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.065	-0.052	45.989	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.831	-0.901	41.505	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.020	0.011	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.020	0.010	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.022	0.014	46.425	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.046	0.001	48.256	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.926	0.980	50.288	0.012	0.012	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.674	0.800	47.454	0.012	0.012	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.043	0.021	49.418	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.001	-0.002	50.737	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.907	0.956	53.391	0.005	0.005	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.070	0.033	49.083	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.029	-0.001	52.521	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.880	0.937	53.892	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.908	-0.936	54.365	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.063	-0.004	51.755	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.004	-0.010	54.861	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.002	0.002	54.482	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.040	0.018	56.540	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	HIS	0	0.042	0.044	56.316	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.871	0.906	50.695	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.857	0.931	53.862	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.009	-0.023	56.279	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.810	-0.890	51.957	0.010	0.010	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.010	0.006	52.131	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.024	-0.012	53.089	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.802	0.883	54.822	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.011	-0.006	50.624	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.008	-0.013	52.011	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.003	0.004	53.692	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.014	0.007	53.742	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.822	-0.883	49.094	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.059	-0.046	52.567	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.009	0.009	55.452	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.918	0.954	50.070	0.003	0.003	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.774	0.883	49.027	0.009	0.009	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.879	0.954	54.307	0.009	0.009	0.000	0.000	0.000	0.000
327	A	328	LYS	1	0.877	0.899	55.634	0.010	0.010	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.063	0.024	59.097	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.814	-0.886	60.654	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.848	-0.917	59.895	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.014	0.012	59.021	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.930	0.979	61.305	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.934	0.945	64.027	0.005	0.005	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.046	-0.017	57.842	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.021	0.009	60.166	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.943	-0.990	62.675	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.068	-0.030	62.155	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ILE	0	-0.048	-0.007	59.592	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.044	-0.026	60.405	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.827	-0.906	60.765	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.032	0.004	62.766	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.895	0.941	58.987	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.002	-0.014	57.085	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.837	0.913	60.196	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.810	-0.901	62.617	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.830	-0.876	57.791	0.007	0.007	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.008	-0.003	58.808	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.056	-0.026	59.791	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.051	-0.040	62.236	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.814	-0.895	55.977	0.003	0.003	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.056	-0.038	58.186	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.047	-0.010	60.153	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.061	-0.018	56.281	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.025	-0.014	59.475	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.944	-0.971	55.289	-0.005	-0.005	0.000	0.000	0.000	0.000

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