FMO DATABASE

FMODB ID: 769YK

Calculation Name: 2EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS7

Base Structure: X-ray

Registration Date: 2023-09-24

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4707939.866438
FMO2-HF: Nuclear repulsion	4582351.427725
FMO2-HF: Total energy	-125588.438713
FMO2-MP2: Total energy	-125957.375399

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.
-31.295	-24.666	29.263	-12.618	-23.273	-0.086

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 : -0.003 / q_NPA : 0.015

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	ILE	0	-0.025	-0.026	2.621	-1.720	2.115	1.634	-1.857	-3.612	-0.007
4	A	4	GLY	0	0.031	0.020	4.187	-0.594	-0.511	0.000	-0.029	-0.054	0.000
5	A	5	VAL	0	-0.061	-0.041	7.773	0.464	0.464	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.054	0.022	11.010	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.906	0.957	14.052	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.782	-0.876	17.332	0.326	0.326	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.019	0.009	19.531	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.848	0.934	22.090	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.036	0.005	24.154	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.017	-0.019	27.659	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.780	-0.844	21.773	0.203	0.203	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.056	-0.038	23.647	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.747	0.857	20.430	-0.228	-0.228	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.018	0.013	15.663	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.000	0.004	13.016	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.038	0.022	9.518	0.119	0.119	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.019	0.036	13.638	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.037	0.017	14.304	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.058	0.029	14.584	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.011	0.005	12.852	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.025	0.002	10.151	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.796	-0.867	10.245	-0.274	-0.274	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.097	-0.050	11.499	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	0.011	5.035	0.122	0.122	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.063	0.037	6.695	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.754	0.854	8.372	0.134	0.134	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.824	0.894	7.213	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.004	0.007	6.012	0.289	0.289	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.001	0.020	1.982	-7.530	-11.035	12.067	-4.009	-4.553	-0.029
32	A	32	THR	0	-0.046	-0.038	3.671	1.110	1.699	0.004	-0.168	-0.425	0.000
33	A	33	VAL	0	0.004	-0.018	5.403	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.035	0.030	7.496	0.307	0.307	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.043	-0.020	9.693	0.260	0.260	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.842	-0.918	12.523	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.845	0.928	15.350	0.347	0.347	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.062	0.021	18.729	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.079	-0.043	16.194	0.035	0.035	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.022	0.001	18.129	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.938	-0.964	19.801	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.020	0.020	23.094	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.046	-0.036	21.882	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.005	-0.004	24.036	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.104	-0.028	19.310	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.032	20.822	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.726	-0.872	19.164	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.003	-0.003	19.507	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.869	-0.920	20.260	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.010	-0.023	14.731	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.028	0.018	15.793	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.878	0.945	16.906	0.087	0.087	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.030	-0.002	14.540	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	-0.006	12.871	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.035	-0.018	11.897	-0.159	-0.159	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.870	-0.913	9.082	-1.673	-1.673	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.017	12.947	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.013	0.005	12.139	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.013	-0.020	15.259	0.078	0.078	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.899	15.000	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.829	-0.939	14.736	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.852	-0.927	13.143	-0.470	-0.470	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.012	0.014	10.656	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.007	-0.017	9.707	0.133	0.133	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.005	0.008	10.225	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.049	-0.005	4.997	-0.222	-0.222	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.830	-0.916	2.490	-14.698	-9.978	4.628	-4.095	-5.252	-0.048
68	A	68	MET	0	-0.037	-0.012	2.817	-0.835	-0.740	4.056	-1.010	-3.140	0.012
69	A	69	VAL	0	-0.023	0.001	4.799	-1.444	-1.388	0.003	0.001	-0.060	0.000
70	A	70	VAL	0	0.009	0.001	7.476	0.131	0.131	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.860	0.913	9.968	-0.560	-0.560	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.058	-0.013	13.791	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.745	0.858	16.978	-0.290	-0.290	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.688	-0.825	17.355	0.281	0.281	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.001	0.002	15.934	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.005	-0.006	18.581	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.024	-0.016	21.454	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.893	-0.929	22.713	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.789	-0.899	17.352	0.198	0.198	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.027	-0.017	17.905	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.016	-0.002	19.007	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.005	0.006	14.127	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.053	-0.011	14.019	0.030	0.030	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.847	0.912	8.769	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.818	-0.897	12.417	0.094	0.094	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.055	-0.016	9.380	0.046	0.046	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.016	7.557	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.009	0.022	3.923	-0.285	-0.035	0.005	-0.048	-0.207	0.000
89	A	89	LEU	0	0.002	0.008	7.247	0.504	0.504	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.019	-0.017	8.817	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.025	-0.025	10.660	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.082	-0.056	14.236	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.012	-0.017	14.629	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.040	-0.037	18.697	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.031	0.019	18.361	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.007	0.001	22.370	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.041	-0.013	25.494	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.841	-0.921	24.136	0.146	0.146	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.877	0.940	24.433	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.012	0.004	25.559	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.003	0.003	18.708	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.008	-0.021	20.998	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.809	-0.893	21.149	0.106	0.106	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.041	-0.001	21.394	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.013	0.011	14.853	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.031	-0.006	17.618	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.866	0.902	19.714	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.025	-0.018	17.160	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	-0.011	16.294	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.046	-0.004	11.811	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.012	8.688	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.034	0.011	10.499	0.166	0.166	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.031	-0.020	8.684	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.013	12.338	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.039	-0.045	12.466	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.818	-0.930	16.538	0.371	0.371	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.043	-0.029	17.800	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.035	0.038	13.835	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.072	-0.025	16.871	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.012	0.009	19.681	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.000	-0.021	21.182	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.852	-0.894	23.948	0.210	0.210	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.005	0.006	24.982	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.076	-0.061	24.468	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.064	0.027	21.285	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.013	0.006	18.246	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.000	0.019	14.342	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.035	0.034	18.903	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.003	0.008	22.334	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.044	0.020	20.783	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.013	0.006	22.068	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.024	-0.017	25.087	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.840	-0.908	27.023	0.142	0.142	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.019	-0.008	26.346	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.036	0.019	28.908	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.017	0.004	30.719	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.743	0.842	30.393	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.014	0.013	31.587	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.005	0.018	34.429	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	-0.001	36.707	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.009	0.008	35.536	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.015	0.000	35.984	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	-0.002	39.147	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.002	-0.013	42.043	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.003	0.020	39.313	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.011	-0.015	39.899	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.018	0.014	44.579	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.860	-0.923	45.188	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.922	0.962	48.844	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.041	-0.034	49.061	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.795	0.902	43.364	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.000	0.009	47.176	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.027	0.031	48.979	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.853	0.911	49.853	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.045	-0.013	51.577	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.044	-0.017	50.994	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.031	0.020	48.149	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.022	-0.008	44.098	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.054	0.035	48.432	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.032	0.001	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.019	-0.021	52.954	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.004	-0.015	55.315	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.014	0.021	58.171	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.067	-0.032	57.083	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.014	0.003	56.627	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.015	0.009	51.138	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.006	0.007	49.456	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.036	-0.017	50.142	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.014	-0.016	43.668	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.008	0.007	45.426	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.032	-0.002	39.726	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.013	0.002	41.735	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.042	0.007	38.168	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.044	0.017	38.482	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.026	0.021	34.136	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.016	0.008	28.881	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.058	0.040	31.181	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.084	0.033	33.211	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.028	-0.021	34.726	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.037	31.423	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.038	0.032	35.189	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.031	0.009	37.585	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.902	0.959	34.489	-0.113	-0.113	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.012	0.003	35.841	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.032	0.013	39.278	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.005	0.002	42.420	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.037	-0.009	41.985	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.080	-0.039	41.975	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.008	0.002	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.008	0.005	46.132	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.017	0.010	48.063	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.026	-0.008	43.346	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.013	-0.002	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.012	-0.003	39.613	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.007	-0.006	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.805	-0.911	39.020	0.108	0.108	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.022	0.010	41.524	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.016	-0.007	38.358	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.076	0.028	41.878	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.988	0.993	41.018	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.829	0.916	35.580	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.017	0.009	40.101	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.014	0.000	43.328	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.048	0.030	35.741	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.040	-0.026	38.464	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.853	-0.913	41.742	0.064	0.064	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.897	-0.945	42.924	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.106	-0.052	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.048	-0.031	39.634	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.023	0.025	44.181	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.020	0.014	47.339	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.810	0.897	43.925	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.029	-0.012	43.549	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.011	0.017	46.827	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.006	-0.017	44.935	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.001	-0.007	46.828	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.038	0.013	46.676	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.004	0.015	44.327	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.011	-0.018	46.363	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.826	-0.911	49.525	0.055	0.055	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.006	-0.007	50.605	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.002	-0.004	50.194	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.020	0.024	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.916	0.946	49.172	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.899	0.953	52.087	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.006	-0.013	49.067	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.003	-0.020	47.672	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.028	-0.001	50.111	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.002	-0.001	53.069	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.011	0.009	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.846	-0.924	49.717	0.044	0.044	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.004	42.196	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.008	0.001	44.012	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.013	0.002	38.313	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.001	0.011	39.218	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.005	-0.008	35.609	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.007	-0.003	35.222	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.027	-0.001	33.111	0.005	0.005	0.000	0.000	0.000	0.000
239	A	246	LYS	1	1.002	0.982	38.934	-0.094	-0.094	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.016	-0.009	40.167	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.039	0.015	44.116	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.038	-0.038	45.840	0.002	0.002	0.000	0.000	0.000	0.000
243	A	250	ARG	1	0.959	0.952	48.469	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.795	-0.868	50.453	0.049	0.049	0.000	0.000	0.000	0.000
245	A	252	MET	0	-0.034	-0.015	49.618	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.028	-0.004	47.863	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	SER	0	0.001	0.002	51.239	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	LEU	0	-0.055	-0.019	54.272	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	MET	0	-0.055	-0.006	47.848	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.831	0.926	52.746	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.907	-0.961	53.404	0.036	0.036	0.000	0.000	0.000	0.000
252	A	259	GLY	0	0.012	-0.001	51.528	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	0.007	0.014	49.738	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	VAL	0	-0.037	-0.019	44.065	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	ILE	0	-0.003	0.000	42.032	0.002	0.002	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.002	-0.016	37.468	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	ASP	-1	-0.884	-0.946	37.293	0.105	0.105	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.034	-0.018	31.878	0.001	0.001	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.068	-0.018	31.947	0.010	0.010	0.000	0.000	0.000	0.000
260	A	286	TYR	0	0.038	0.026	41.656	0.001	0.001	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.043	-0.037	45.488	0.001	0.001	0.000	0.000	0.000	0.000
262	A	288	VAL	0	-0.016	-0.005	47.773	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	289	ASP	-1	-0.850	-0.935	50.384	0.045	0.045	0.000	0.000	0.000	0.000
264	A	290	GLY	0	0.014	0.014	52.957	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	291	VAL	0	-0.009	0.003	47.996	0.000	0.000	0.000	0.000	0.000	0.000
266	A	292	VAL	0	0.022	0.003	45.087	0.000	0.000	0.000	0.000	0.000	0.000
267	A	293	HIS	0	-0.055	-0.035	43.178	0.004	0.004	0.000	0.000	0.000	0.000
268	A	294	TYR	0	-0.005	-0.014	34.504	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.034	0.013	37.832	0.004	0.004	0.000	0.000	0.000	0.000
270	A	296	VAL	0	-0.036	-0.016	33.620	0.001	0.001	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.055	0.026	31.066	0.003	0.003	0.000	0.000	0.000	0.000
272	A	298	ASN	0	0.014	0.011	25.492	0.016	0.016	0.000	0.000	0.000	0.000
273	A	299	MET	0	0.030	0.016	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	300	PRO	0	0.008	-0.004	25.878	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	301	GLY	0	0.018	0.026	26.417	0.003	0.003	0.000	0.000	0.000	0.000
276	A	302	ALA	0	-0.004	0.007	27.398	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	303	VAL	0	-0.037	-0.019	28.263	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	304	PRO	0	0.046	0.046	24.780	0.014	0.014	0.000	0.000	0.000	0.000
279	A	305	ARG	1	0.920	0.941	23.776	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	306	THR	0	0.001	-0.007	23.740	0.013	0.013	0.000	0.000	0.000	0.000
281	A	307	SER	0	-0.018	-0.039	23.865	0.018	0.018	0.000	0.000	0.000	0.000
282	A	308	THR	0	0.031	0.021	18.770	0.032	0.032	0.000	0.000	0.000	0.000
283	A	309	PHE	0	-0.013	0.016	19.376	0.040	0.040	0.000	0.000	0.000	0.000
284	A	310	ALA	0	-0.042	-0.012	20.395	0.026	0.026	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.016	-0.003	16.960	0.013	0.013	0.000	0.000	0.000	0.000
286	A	312	THR	0	0.003	-0.027	15.277	0.033	0.033	0.000	0.000	0.000	0.000
287	A	313	ASN	0	-0.034	-0.019	15.520	0.062	0.062	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.031	-0.010	17.308	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	315	THR	0	0.048	0.016	12.586	0.016	0.016	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.027	0.031	10.624	0.192	0.192	0.000	0.000	0.000	0.000
291	A	317	PRO	0	-0.009	-0.012	10.989	0.168	0.168	0.000	0.000	0.000	0.000
292	A	318	TYR	0	0.020	0.014	10.339	0.044	0.044	0.000	0.000	0.000	0.000
293	A	319	VAL	0	0.016	0.012	6.748	0.271	0.271	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.020	-0.017	6.263	0.901	1.000	-0.001	-0.001	-0.097	0.000
295	A	321	LYS	1	0.841	0.899	6.759	-0.488	-0.488	0.000	0.000	0.000	0.000
296	A	322	LEU	0	-0.002	-0.001	4.265	-0.540	-0.313	-0.001	-0.039	-0.188	0.000
297	A	323	ALA	0	0.017	-0.003	2.518	-2.970	-2.257	5.840	-3.080	-3.473	-0.005
298	A	324	GLU	-1	-0.898	-0.926	2.887	-1.666	-2.348	0.272	1.822	-1.412	-0.011
299	A	325	LYS	1	0.761	0.857	4.960	-0.637	-0.637	0.000	0.000	0.000	0.000
300	A	326	GLY	0	0.052	0.036	2.360	-0.800	-0.362	0.732	-0.525	-0.645	0.002
301	A	327	LEU	0	0.002	-0.021	3.270	0.993	0.704	0.024	0.420	-0.155	0.000
302	A	328	ASP	-1	-0.846	-0.924	6.627	0.219	0.219	0.000	0.000	0.000	0.000
303	A	329	ALA	0	-0.019	-0.006	6.968	0.027	0.027	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.043	-0.028	8.222	0.011	0.011	0.000	0.000	0.000	0.000
305	A	331	LEU	0	-0.055	-0.029	11.010	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	332	GLU	-1	-0.840	-0.887	11.895	0.378	0.378	0.000	0.000	0.000	0.000
307	A	333	ASP	-1	-0.829	-0.917	12.875	0.481	0.481	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.033	0.012	14.203	0.028	0.028	0.000	0.000	0.000	0.000
309	A	335	ALA	0	-0.046	-0.024	16.577	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	336	LEU	0	0.011	-0.013	8.597	0.017	0.017	0.000	0.000	0.000	0.000
311	A	337	LEU	0	-0.027	-0.011	12.986	0.026	0.026	0.000	0.000	0.000	0.000
312	A	338	LYS	1	0.815	0.906	14.221	-0.286	-0.286	0.000	0.000	0.000	0.000
313	A	339	GLY	0	0.050	0.027	14.465	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	340	LEU	0	-0.025	0.007	11.033	0.035	0.035	0.000	0.000	0.000	0.000
315	A	341	ASN	0	0.028	0.027	14.070	-0.076	-0.076	0.000	0.000	0.000	0.000
316	A	342	THR	0	-0.002	-0.007	14.647	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	343	HIS	0	0.051	0.017	11.045	0.126	0.126	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.876	0.940	12.436	-0.070	-0.070	0.000	0.000	0.000	0.000
319	A	345	GLY	0	0.019	0.021	15.736	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	346	ARG	1	0.758	0.885	17.916	-0.137	-0.137	0.000	0.000	0.000	0.000
321	A	347	LEU	0	0.034	0.013	18.129	0.031	0.031	0.000	0.000	0.000	0.000
322	A	348	THR	0	-0.042	-0.059	16.436	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	349	HIS	0	0.067	0.036	18.893	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	350	PRO	0	-0.009	-0.008	20.611	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	351	GLY	0	0.032	0.017	24.258	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	352	VAL	0	-0.010	-0.012	21.420	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	353	ALA	0	-0.007	-0.006	24.193	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.964	-0.977	25.748	0.118	0.118	0.000	0.000	0.000	0.000
329	A	355	ALA	0	-0.019	-0.009	27.853	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.045	-0.025	24.955	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.006	0.019	29.462	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	358	LEU	0	-0.060	-0.032	25.398	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	359	PRO	0	-0.001	-0.022	25.453	0.004	0.004	0.000	0.000	0.000	0.000
334	A	360	TYR	0	0.033	0.030	21.499	0.003	0.003	0.000	0.000	0.000	0.000
335	A	361	THR	0	-0.059	-0.022	19.916	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	362	PRO	0	0.032	0.024	20.480	0.022	0.022	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.052	0.024	15.704	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.818	-0.898	15.684	0.216	0.216	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.879	-0.924	16.942	0.111	0.111	0.000	0.000	0.000	0.000
340	A	366	ALA	0	0.018	-0.003	16.142	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	367	LEU	0	-0.039	-0.022	9.931	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	368	ARG	1	0.793	0.891	13.073	-0.206	-0.206	0.000	0.000	0.000	0.000
343	A	369	GLY	0	-0.020	-0.001	15.864	-0.020	-0.020	0.000	0.000	0.000	0.000

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