FMO DATABASE

FMODB ID: ZV77N

Calculation Name: 1TZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZC9

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5698016.752217
FMO2-HF: Nuclear repulsion	5561251.059391
FMO2-HF: Total energy	-136765.692827
FMO2-MP2: Total energy	-137163.680781

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.
-27.59	-22.241	35.504	-14.436	-26.416	-0.103

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 : -0.012 / q_NPA : 0.000

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	TRP	0	0.099	0.041	2.729	-3.671	-0.059	3.499	-1.855	-5.257	-0.006
4	A	4	GLY	0	0.028	-0.003	4.444	0.135	0.229	-0.001	-0.012	-0.082	0.000
5	A	5	PHE	0	0.020	-0.025	7.558	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.862	0.948	10.857	-0.428	-0.428	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.007	0.009	13.921	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.013	-0.007	16.963	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.034	0.011	19.740	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.025	-0.006	21.509	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.001	-0.033	24.523	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.019	0.045	25.106	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.788	-0.923	20.405	0.221	0.221	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.102	-0.041	23.469	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.017	-0.003	18.570	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.061	-0.021	21.027	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.128	0.052	17.197	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.941	0.968	18.396	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.009	-0.009	19.519	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.066	0.038	13.642	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.896	0.963	14.366	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.083	-0.036	15.398	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.027	0.002	11.282	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.020	-0.013	12.309	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.050	0.016	8.496	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.062	-0.004	7.679	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.035	-0.014	5.539	0.244	0.244	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.029	-0.018	8.632	0.174	0.174	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.057	-0.012	10.157	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.005	0.002	10.637	0.103	0.103	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.016	13.393	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.058	-0.036	17.163	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.016	-0.003	20.330	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.031	0.015	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.066	-0.017	25.613	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.758	0.863	27.237	-0.251	-0.251	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.074	0.054	28.424	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.011	-0.025	28.545	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.002	-0.006	29.003	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.858	-0.914	30.109	0.192	0.192	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.010	-0.020	29.097	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.016	-0.013	21.219	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.027	0.010	27.201	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.059	0.006	25.934	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.021	0.010	26.418	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.756	-0.862	26.861	0.241	0.241	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.012	0.007	21.276	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.030	0.007	22.457	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.024	-0.005	23.815	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.010	19.227	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.868	0.923	17.380	-0.551	-0.551	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.035	0.031	19.690	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.091	-0.056	21.718	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.022	-0.019	15.649	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.843	-0.940	17.019	0.474	0.474	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.073	-0.019	18.749	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.969	-0.989	18.794	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.041	-0.031	17.423	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.040	-0.002	12.786	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.059	0.030	11.225	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.014	-0.010	12.734	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.069	-0.018	7.407	0.079	0.079	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.016	0.012	11.070	0.125	0.125	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.060	-0.018	13.439	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.798	-0.923	14.780	0.660	0.660	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.020	0.013	17.317	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.037	0.036	20.729	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	-0.019	22.508	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.018	-0.008	24.290	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.067	0.029	26.784	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.780	-0.925	30.577	0.173	0.173	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.013	0.000	32.403	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.055	-0.042	27.575	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.841	0.951	27.310	-0.208	-0.208	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	0.001	30.877	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.032	0.013	34.430	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.082	-0.033	35.627	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.812	-0.917	37.800	0.117	0.117	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.046	-0.036	37.725	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.975	1.000	33.681	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.837	-0.925	33.850	0.163	0.163	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.027	0.035	34.979	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.002	-0.009	31.825	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.020	0.000	29.904	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.860	-0.947	29.956	0.204	0.204	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.048	-0.051	30.962	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.029	0.001	22.425	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.888	0.965	26.028	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.042	-0.011	26.806	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.038	0.003	25.067	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.020	0.019	21.245	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.962	0.985	22.657	-0.229	-0.229	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.122	-0.074	24.600	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.011	-0.012	19.355	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.065	0.052	19.798	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.894	0.954	20.882	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.060	-0.026	21.271	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.023	-0.007	18.103	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.037	-0.007	15.635	0.098	0.098	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.063	0.020	12.566	0.033	0.033	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.016	-0.004	10.315	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.024	0.013	13.510	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.058	-0.002	14.217	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.038	0.001	16.107	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.042	0.011	18.853	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.017	0.019	21.374	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.888	0.963	20.527	-0.300	-0.300	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.004	-0.005	26.186	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.010	0.006	30.015	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.008	-0.005	29.207	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.002	0.002	25.585	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.027	-0.017	23.739	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.063	0.036	25.381	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.877	0.923	22.926	-0.145	-0.145	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.020	0.023	28.425	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.875	-0.940	30.666	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.029	-0.021	28.453	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.037	-0.031	29.195	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.021	0.028	28.493	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.914	-0.949	28.756	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.107	-0.064	26.144	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.925	-0.973	29.235	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.921	-0.978	25.706	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.016	28.661	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.117	-0.035	25.229	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.026	0.003	26.756	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.003	-0.012	24.420	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.092	-0.016	23.101	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.004	-0.011	25.064	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.042	-0.022	26.570	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.811	-0.938	28.402	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.108	0.054	30.744	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.001	-0.002	32.390	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.051	-0.036	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.016	-0.027	31.606	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.958	-0.958	34.955	0.052	0.052	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.092	-0.038	37.772	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.065	-0.008	35.375	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.029	0.021	38.889	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.011	-0.011	36.808	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.838	-0.940	36.571	0.078	0.078	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.869	-0.941	37.957	0.068	0.068	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.013	-0.007	30.957	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.043	-0.008	33.298	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.010	-0.030	34.336	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.015	0.006	32.126	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.079	-0.035	29.205	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.049	-0.019	30.425	0.013	0.013	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.068	-0.025	32.063	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.017	-0.005	41.641	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.974	-0.995	40.653	0.075	0.075	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.952	-0.973	43.069	0.062	0.062	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.849	-0.945	42.692	0.077	0.077	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.930	0.960	35.222	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.015	0.030	39.966	0.004	0.004	0.000	0.000	0.000	0.000
156	A	165	GLN	0	0.017	0.033	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.009	0.003	36.941	0.003	0.003	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.010	0.005	35.903	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	GLN	0	0.003	-0.025	38.630	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.956	-0.980	40.379	0.098	0.098	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.008	0.012	34.139	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.881	0.948	37.325	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.006	-0.012	38.991	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	MET	0	-0.086	-0.031	36.035	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	TYR	0	-0.025	-0.021	31.906	0.009	0.009	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.036	-0.007	37.100	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	GLY	0	-0.041	-0.026	39.623	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.026	0.021	34.213	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	THR	0	0.021	-0.011	34.866	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.867	-0.948	29.651	0.113	0.113	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.884	-0.956	30.748	0.102	0.102	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.838	-0.916	32.207	0.108	0.108	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.081	-0.039	28.621	0.008	0.008	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.058	-0.038	27.309	0.015	0.015	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.808	-0.905	28.757	0.147	0.147	0.000	0.000	0.000	0.000
176	A	185	ASN	0	-0.051	0.001	30.972	0.007	0.007	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.012	-0.005	23.076	0.015	0.015	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.933	0.974	27.012	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	188	TYR	0	-0.082	-0.057	28.456	0.006	0.006	0.000	0.000	0.000	0.000
180	A	189	PHE	0	-0.010	-0.021	23.706	0.005	0.005	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.017	-0.019	22.157	0.015	0.015	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.909	-0.959	25.743	0.184	0.184	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.847	0.931	28.436	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.032	0.004	23.136	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.056	0.032	20.921	0.032	0.032	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.004	0.006	22.874	0.022	0.022	0.000	0.000	0.000	0.000
187	A	196	VAL	0	-0.008	-0.010	24.940	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	CYS	0	-0.038	-0.014	19.494	0.027	0.027	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.877	-0.907	20.041	0.383	0.383	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-1.010	-0.996	21.269	0.278	0.278	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.932	-0.972	21.292	0.388	0.388	0.000	0.000	0.000	0.000
192	A	201	ASN	0	-0.101	-0.028	15.931	0.015	0.015	0.000	0.000	0.000	0.000
193	A	202	ILE	0	-0.052	-0.037	16.025	0.093	0.093	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.865	0.939	13.130	-0.772	-0.772	0.000	0.000	0.000	0.000
195	A	204	MET	0	0.000	-0.002	15.146	0.037	0.037	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.027	0.001	14.018	0.053	0.053	0.000	0.000	0.000	0.000
197	A	206	ILE	0	-0.028	0.001	15.036	0.006	0.006	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.004	-0.031	15.319	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	PRO	0	-0.043	-0.006	15.655	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.857	-0.958	18.620	0.218	0.218	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.898	-0.952	20.432	0.236	0.236	0.000	0.000	0.000	0.000
202	A	211	PRO	0	0.019	0.011	22.350	0.001	0.001	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.021	0.017	20.844	0.008	0.008	0.000	0.000	0.000	0.000
204	A	213	TRP	0	-0.028	-0.053	22.963	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.929	-0.956	26.645	0.093	0.093	0.000	0.000	0.000	0.000
206	A	215	ILE	0	0.016	0.011	29.197	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.042	0.007	31.845	0.007	0.007	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.011	0.004	34.801	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.060	-0.035	32.332	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.060	0.045	31.417	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.878	0.915	25.512	-0.146	-0.146	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.020	0.012	24.384	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.040	0.021	20.042	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.839	0.940	21.077	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	224	ASN	0	0.055	0.009	20.593	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.033	0.009	17.438	0.018	0.018	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.013	-0.001	19.907	0.009	0.009	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.771	-0.908	22.941	0.183	0.183	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.064	0.043	15.117	0.012	0.012	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.845	0.897	19.303	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.860	0.942	20.733	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.000	-0.002	19.912	0.006	0.006	0.000	0.000	0.000	0.000
223	A	232	LEU	0	-0.028	-0.023	16.333	0.003	0.003	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.080	-0.034	20.482	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	234	LEU	0	-0.079	-0.026	23.955	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.000	-0.002	23.348	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.904	-0.950	21.373	0.225	0.225	0.000	0.000	0.000	0.000
228	A	237	SER	0	0.005	-0.030	20.473	0.013	0.013	0.000	0.000	0.000	0.000
229	A	238	PRO	0	-0.008	-0.025	15.524	0.020	0.020	0.000	0.000	0.000	0.000
230	A	239	ALA	0	-0.010	-0.004	15.848	0.087	0.087	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.012	0.002	17.492	0.075	0.075	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.040	0.015	14.641	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.077	-0.054	13.239	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.038	-0.015	11.646	0.121	0.121	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.039	0.015	9.386	-0.137	-0.137	0.000	0.000	0.000	0.000
236	A	245	CYM	-1	-0.882	-0.887	10.445	0.612	0.612	0.000	0.000	0.000	0.000
237	A	246	THR	0	0.009	-0.033	9.938	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.002	0.010	12.943	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.030	-0.019	16.031	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.010	-0.006	13.958	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.037	0.021	17.044	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	251	ALA	0	-0.035	-0.003	17.965	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.876	-0.924	21.227	0.031	0.031	0.000	0.000	0.000	0.000
244	A	253	PRO	0	0.013	-0.003	21.285	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	THR	0	-0.044	-0.014	22.566	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.026	-0.023	18.365	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.785	-0.846	18.293	-0.129	-0.129	0.000	0.000	0.000	0.000
248	A	257	LEU	0	-0.023	-0.027	13.304	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.048	0.016	12.131	0.003	0.003	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.036	-0.065	12.978	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	260	MET	0	-0.053	-0.023	14.045	0.021	0.021	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.014	0.008	8.325	0.037	0.037	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.848	0.911	11.097	0.479	0.479	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.910	-0.905	12.809	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	264	ILE	0	-0.041	-0.038	12.637	0.013	0.013	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.093	0.025	10.373	0.091	0.091	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.072	-0.033	9.849	0.109	0.109	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.892	0.963	11.947	-0.240	-0.240	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.038	0.033	8.174	0.065	0.065	0.000	0.000	0.000	0.000
260	A	269	ASN	0	-0.023	-0.019	9.309	0.185	0.185	0.000	0.000	0.000	0.000
261	A	270	PHE	0	-0.056	-0.042	8.209	0.227	0.227	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.057	0.041	5.037	-0.241	-0.241	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.017	-0.018	7.786	0.186	0.186	0.000	0.000	0.000	0.000
264	A	273	PHE	0	0.000	-0.011	6.172	-0.146	-0.146	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.937	0.946	9.672	-0.410	-0.410	0.000	0.000	0.000	0.000
266	A	275	ASN	0	0.051	0.030	13.435	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	276	VAL	0	-0.010	0.005	15.821	0.018	0.018	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.950	0.995	19.404	0.007	0.007	0.000	0.000	0.000	0.000
269	A	278	TYR	0	-0.026	-0.032	20.855	0.001	0.001	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.040	-0.035	25.089	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	280	GLY	0	-0.019	-0.022	28.659	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.951	-0.965	29.235	0.005	0.005	0.000	0.000	0.000	0.000
273	A	282	HIS	0	0.032	0.020	28.382	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.900	0.965	28.642	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.048	-0.010	22.236	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.769	-0.890	23.954	0.019	0.019	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.871	-0.950	20.157	0.160	0.160	0.000	0.000	0.000	0.000
278	A	287	THR	0	0.021	-0.013	19.794	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.012	0.007	18.056	0.018	0.018	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.026	0.001	12.651	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	290	PRO	0	0.021	-0.007	14.372	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	291	SER	0	0.053	0.027	14.777	0.030	0.030	0.000	0.000	0.000	0.000
283	A	292	VAL	0	-0.025	0.002	16.570	0.020	0.020	0.000	0.000	0.000	0.000
284	A	293	ALA	0	-0.033	-0.026	18.903	0.014	0.014	0.000	0.000	0.000	0.000
285	A	294	GLY	0	0.003	-0.003	19.087	0.031	0.031	0.000	0.000	0.000	0.000
286	A	295	SER	0	-0.055	-0.024	19.583	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.015	0.017	15.270	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.791	-0.897	14.605	-0.382	-0.382	0.000	0.000	0.000	0.000
289	A	298	MET	0	-0.047	-0.026	11.029	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.037	-0.022	9.836	-0.107	-0.107	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.933	-0.963	10.344	-0.468	-0.468	0.000	0.000	0.000	0.000
292	A	301	LEU	0	-0.026	-0.023	9.537	-0.062	-0.062	0.000	0.000	0.000	0.000
293	A	302	MET	0	-0.029	-0.011	3.858	-1.109	-0.587	0.067	-0.112	-0.476	0.000
294	A	303	GLN	0	-0.057	-0.017	6.059	-0.424	-0.424	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.029	0.013	8.013	-0.192	-0.192	0.000	0.000	0.000	0.000
296	A	305	LEU	0	-0.009	-0.009	3.519	-0.210	0.106	0.006	-0.055	-0.267	0.000
297	A	306	VAL	0	-0.068	-0.030	4.645	-0.681	-0.536	-0.001	-0.007	-0.136	0.000
298	A	307	ASP	-1	-0.823	-0.914	5.976	-0.770	-0.770	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.056	-0.016	7.512	0.160	0.160	0.000	0.000	0.000	0.000
300	A	309	GLY	0	-0.025	0.002	6.500	0.228	0.228	0.000	0.000	0.000	0.000
301	A	310	TYR	0	-0.084	-0.066	2.373	-1.003	0.173	0.957	-0.394	-1.738	0.001
302	A	311	GLU	-1	-0.786	-0.905	1.736	-22.946	-27.701	21.027	-7.972	-8.300	-0.077
303	A	312	GLY	0	-0.013	-0.009	2.679	3.996	5.366	1.454	-1.075	-1.749	-0.012
304	A	313	VAL	0	-0.022	-0.005	2.931	0.323	2.006	0.827	-0.921	-1.589	-0.010
305	A	314	ILE	0	0.045	0.042	2.535	-1.110	-1.925	5.075	-0.998	-3.262	0.006
306	A	315	ARG	1	0.790	0.911	5.236	-1.871	-1.863	-0.001	-0.021	0.014	0.000
307	A	316	PRO	0	-0.002	0.030	7.944	0.052	0.052	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.827	-0.930	10.332	0.456	0.456	0.000	0.000	0.000	0.000
309	A	318	HIS	1	0.809	0.902	13.611	-0.314	-0.314	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.046	0.022	16.525	0.004	0.004	0.000	0.000	0.000	0.000
311	A	320	ARG	1	0.851	0.937	18.190	0.018	0.018	0.000	0.000	0.000	0.000
312	A	321	ALA	0	-0.017	-0.002	21.705	0.007	0.007	0.000	0.000	0.000	0.000
313	A	322	ILE	0	-0.016	-0.022	20.814	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	323	TRP	0	-0.042	-0.044	20.732	0.006	0.006	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.883	-0.925	26.697	0.000	0.000	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.906	-0.945	22.588	0.069	0.069	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.937	0.951	26.710	-0.074	-0.074	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.076	-0.036	23.873	0.005	0.005	0.000	0.000	0.000	0.000
319	A	328	MET	0	0.081	0.053	25.302	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	329	PRO	0	0.059	0.033	23.556	0.013	0.013	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.006	-0.001	19.603	0.015	0.015	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.049	-0.046	18.656	0.051	0.051	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.046	0.037	20.511	0.005	0.005	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.040	-0.026	16.896	0.024	0.024	0.000	0.000	0.000	0.000
325	A	334	TYR	0	0.028	-0.003	16.925	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	335	ASP	-1	-0.777	-0.885	17.079	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	336	ARG	1	0.884	0.962	13.825	-0.269	-0.269	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.011	0.001	12.708	0.015	0.015	0.000	0.000	0.000	0.000
329	A	338	MET	0	-0.058	-0.026	12.710	-0.081	-0.081	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.048	0.019	12.353	-0.057	-0.057	0.000	0.000	0.000	0.000
331	A	340	LEU	0	-0.024	-0.007	6.467	-0.046	-0.046	0.000	0.000	0.000	0.000
332	A	341	THR	0	-0.031	-0.014	8.088	-0.222	-0.222	0.000	0.000	0.000	0.000
333	A	342	TYR	0	0.056	0.044	10.119	-0.142	-0.142	0.000	0.000	0.000	0.000
334	A	343	ILE	0	0.017	-0.013	5.706	-0.166	-0.166	0.000	0.000	0.000	0.000
335	A	344	GLN	0	-0.043	-0.016	5.147	-0.715	-0.715	0.000	0.000	0.000	0.000
336	A	345	GLY	0	0.016	0.021	6.218	-0.385	-0.385	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.007	0.012	7.422	-0.091	-0.091	0.000	0.000	0.000	0.000
338	A	347	TYR	0	0.009	0.019	2.315	-1.812	0.131	2.596	-1.013	-3.527	-0.005
339	A	348	GLU	-1	-0.971	-0.972	5.341	-1.470	-1.420	-0.001	-0.001	-0.047	0.000
340	A	349	ALA	0	-0.024	-0.033	7.949	0.183	0.183	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.048	-0.043	6.817	0.228	0.228	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.865	0.931	5.103	3.636	3.636	0.000	0.000	0.000	0.000
343	A	352	ALA	0	-0.036	0.003	8.523	0.269	0.269	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.904	0.959	11.825	0.986	0.986	0.000	0.000	0.000	0.000

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