FMO DATABASE

FMODB ID: R8QQ8

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:

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	344
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5697178.532425
FMO2-HF: Nuclear repulsion	5560410.051197
FMO2-HF: Total energy	-136768.481227
FMO2-MP2: Total energy	-137166.117111

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.
-24.149	-14.761	33.112	-13.898	-28.601	-0.099

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 : -0.017 / 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	0.094	0.042	2.623	-2.987	-0.109	4.577	-1.961	-5.493	-0.008
4	A	4	GLY	0	0.035	0.005	4.552	0.174	0.261	-0.001	-0.009	-0.077	0.000
5	A	5	PHE	0	0.027	-0.023	7.580	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.860	0.934	10.904	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.006	0.010	13.921	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.022	-0.030	16.980	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.038	0.020	19.742	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.023	-0.005	21.517	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.000	-0.028	24.552	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.016	0.040	25.117	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.755	-0.894	19.976	0.150	0.150	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.108	-0.045	23.514	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.024	-0.003	18.697	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.043	-0.020	21.118	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.093	0.045	16.824	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.891	0.952	18.519	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.032	0.006	19.681	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.071	0.042	13.870	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.860	0.942	14.531	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.068	-0.037	15.579	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.024	0.001	11.438	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.011	-0.011	12.662	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.064	0.032	8.762	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.091	-0.019	7.884	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.031	-0.025	5.794	0.176	0.176	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.020	-0.020	8.733	0.199	0.199	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.058	-0.015	10.208	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.014	-0.002	10.573	0.099	0.099	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.052	0.023	13.336	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.058	-0.052	17.110	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.003	20.253	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.020	0.008	23.937	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.065	-0.021	25.553	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.799	0.893	27.331	-0.220	-0.220	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.064	0.047	28.326	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.005	-0.020	28.291	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.003	0.001	28.876	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.852	-0.907	29.848	0.180	0.180	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.020	-0.015	28.986	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.007	-0.016	21.002	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.007	-0.017	27.096	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.051	0.011	25.949	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.016	0.008	26.337	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.752	-0.844	26.885	0.218	0.218	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.018	0.010	21.141	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.029	0.009	22.390	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.024	-0.008	23.764	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.007	19.411	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.882	0.935	17.294	-0.513	-0.513	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.010	0.018	19.734	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.075	-0.049	21.743	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.012	-0.019	15.780	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.837	-0.934	17.002	0.425	0.425	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.077	-0.026	18.819	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.909	-0.957	18.946	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.058	-0.032	17.615	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	0.002	12.625	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.050	0.026	11.255	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.014	-0.010	12.727	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.063	-0.017	7.318	0.093	0.093	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.023	0.014	11.004	0.148	0.148	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.059	-0.017	13.347	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.755	-0.883	14.334	0.608	0.608	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.024	0.016	17.230	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.046	0.035	20.634	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.024	-0.020	22.391	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.032	-0.011	23.865	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.072	0.027	26.637	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.722	-0.852	30.433	0.164	0.164	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.018	0.005	32.255	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.054	-0.042	27.052	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.775	0.907	27.187	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	-0.001	30.700	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.033	0.010	34.250	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.081	-0.039	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.812	-0.909	37.611	0.114	0.114	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.032	-0.027	37.753	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.934	0.996	33.475	-0.134	-0.134	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.821	-0.904	33.665	0.166	0.166	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.018	0.028	34.840	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.007	-0.015	31.692	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.001	0.001	29.778	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.829	-0.911	29.816	0.211	0.211	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.074	-0.047	30.828	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.015	-0.001	22.177	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.851	0.916	25.896	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.009	0.021	26.670	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.036	-0.005	24.599	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	0.009	20.767	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.954	0.967	22.526	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.102	-0.074	24.478	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.005	-0.009	19.496	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.067	0.052	19.678	0.039	0.039	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.760	0.861	20.761	-0.337	-0.337	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.064	-0.016	21.150	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.030	-0.015	18.012	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.048	-0.015	15.592	0.095	0.095	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.073	0.025	12.569	0.044	0.044	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.022	-0.001	10.055	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.019	0.012	13.382	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.046	-0.003	14.030	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.034	0.008	15.962	-0.076	-0.076	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.015	0.004	18.694	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.063	0.031	21.222	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.904	0.977	20.474	-0.259	-0.259	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.006	26.043	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.012	0.008	29.875	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.014	-0.003	29.124	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	0.011	25.488	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.021	-0.021	23.755	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.071	0.037	25.318	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.835	0.896	22.993	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.020	0.025	28.408	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.854	-0.929	30.679	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.026	-0.021	28.493	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.040	-0.036	29.228	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.017	0.028	27.994	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.913	-0.948	28.823	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.097	-0.058	25.511	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.922	-0.969	29.133	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.887	-0.913	25.432	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.017	28.734	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.107	-0.066	25.323	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.004	-0.004	26.896	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.023	0.001	24.363	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.065	-0.012	22.967	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.017	-0.015	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.038	-0.020	26.288	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.759	-0.886	28.156	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.077	0.014	30.593	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.001	0.002	32.122	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.051	-0.036	34.357	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.000	-0.017	31.378	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.908	-0.921	34.692	0.041	0.041	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.123	-0.059	37.501	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.061	0.002	35.396	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.021	0.008	38.814	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.003	-0.009	36.728	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.861	-0.941	36.499	0.065	0.065	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.853	-0.933	37.903	0.052	0.052	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.018	-0.011	30.769	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.050	-0.027	33.179	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.020	-0.034	34.294	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.020	0.006	32.237	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.085	-0.030	28.818	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.021	-0.009	30.395	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.065	-0.024	32.055	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.022	-0.003	41.685	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.929	-0.981	40.374	0.061	0.061	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.953	-0.969	43.026	0.051	0.051	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.875	-0.956	42.725	0.065	0.065	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.906	0.951	34.698	-0.090	-0.090	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.006	0.029	39.896	0.004	0.004	0.000	0.000	0.000	0.000
156	A	165	GLN	0	-0.012	-0.007	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.041	0.030	36.774	0.002	0.002	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.005	0.003	35.429	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.028	-0.035	38.539	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.916	-0.944	40.413	0.086	0.086	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.017	0.012	34.132	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.921	0.959	37.447	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.000	-0.010	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	MET	0	-0.093	-0.035	35.779	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	TYR	0	-0.049	-0.064	31.598	0.008	0.008	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.025	-0.001	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	GLY	0	-0.040	-0.024	39.366	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.014	0.018	33.812	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.023	-0.054	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.765	-0.879	28.352	0.112	0.112	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.859	-0.912	30.487	0.099	0.099	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.876	-0.943	31.948	0.111	0.111	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.048	-0.020	28.062	0.008	0.008	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.041	-0.029	27.085	0.015	0.015	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.792	-0.862	28.525	0.155	0.155	0.000	0.000	0.000	0.000
176	A	185	ASN	0	-0.004	0.026	30.849	0.010	0.010	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.004	-0.004	22.965	0.013	0.013	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.848	0.898	26.806	-0.133	-0.133	0.000	0.000	0.000	0.000
179	A	188	TYR	0	-0.073	-0.077	28.247	0.008	0.008	0.000	0.000	0.000	0.000
180	A	189	PHE	0	0.006	-0.014	23.636	0.008	0.008	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.029	-0.006	21.846	0.016	0.016	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.866	-0.935	25.590	0.195	0.195	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.762	0.886	28.282	-0.182	-0.182	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.007	0.004	23.151	0.003	0.003	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.065	0.039	20.479	0.032	0.032	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.001	0.001	22.718	0.026	0.026	0.000	0.000	0.000	0.000
187	A	196	VAL	0	0.013	0.004	24.775	0.006	0.006	0.000	0.000	0.000	0.000
188	A	197	CYS	0	-0.048	-0.011	19.343	0.025	0.025	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.880	-0.902	19.891	0.439	0.439	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-0.992	-0.986	21.116	0.300	0.300	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.851	-0.920	21.483	0.373	0.373	0.000	0.000	0.000	0.000
192	A	201	ASN	0	-0.068	-0.024	15.762	0.061	0.061	0.000	0.000	0.000	0.000
193	A	202	ILE	0	-0.035	-0.029	15.882	0.087	0.087	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.840	0.934	12.815	-0.834	-0.834	0.000	0.000	0.000	0.000
195	A	204	MET	0	-0.003	-0.003	15.002	0.026	0.026	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.027	0.000	13.819	0.064	0.064	0.000	0.000	0.000	0.000
197	A	206	ILE	0	-0.044	-0.010	14.834	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.006	-0.025	15.136	0.009	0.009	0.000	0.000	0.000	0.000
199	A	208	PRO	0	-0.024	0.003	15.364	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.848	-0.942	18.349	0.190	0.190	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.866	-0.933	20.223	0.179	0.179	0.000	0.000	0.000	0.000
202	A	211	PRO	0	-0.003	0.006	22.083	0.001	0.001	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.024	0.012	20.533	0.010	0.010	0.000	0.000	0.000	0.000
204	A	213	TRP	0	-0.020	-0.048	22.679	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.925	-0.954	26.360	0.077	0.077	0.000	0.000	0.000	0.000
206	A	215	ILE	0	0.019	0.009	28.476	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.047	0.009	31.568	0.008	0.008	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.006	0.008	34.521	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.073	-0.039	31.934	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.036	0.028	31.071	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.865	0.908	25.732	-0.122	-0.122	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.029	0.017	24.283	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.030	0.021	20.075	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.784	0.887	20.800	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	224	ASN	0	0.070	0.022	20.282	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.028	0.010	17.318	0.022	0.022	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.020	-0.008	19.633	0.013	0.013	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.748	-0.879	22.609	0.177	0.177	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.053	0.032	14.945	0.016	0.016	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.828	0.895	19.202	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.788	0.874	20.490	-0.118	-0.118	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.002	0.003	19.769	0.008	0.008	0.000	0.000	0.000	0.000
223	A	232	LEU	0	-0.016	-0.007	16.097	0.006	0.006	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.088	-0.036	20.272	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	234	LEU	0	-0.057	-0.016	23.748	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	235	VAL	0	-0.013	-0.015	23.431	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.818	-0.879	20.929	0.279	0.279	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.015	-0.047	20.381	0.012	0.012	0.000	0.000	0.000	0.000
229	A	238	PRO	0	0.013	-0.006	15.345	0.017	0.017	0.000	0.000	0.000	0.000
230	A	239	ALA	0	0.002	0.009	15.692	0.088	0.088	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.036	-0.019	17.338	0.054	0.054	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.051	0.027	14.469	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.087	-0.061	12.797	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.013	-0.018	11.462	0.128	0.128	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.053	0.020	9.175	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	245	CYM	-1	-0.883	-0.827	10.177	0.470	0.470	0.000	0.000	0.000	0.000
237	A	246	THR	0	0.011	-0.031	9.749	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.007	0.011	12.671	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.019	-0.063	15.775	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.005	-0.001	13.850	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.045	0.027	16.781	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	251	ALA	0	-0.034	-0.002	17.694	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.852	-0.899	20.963	0.011	0.011	0.000	0.000	0.000	0.000
244	A	253	PRO	0	0.005	-0.001	21.008	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	254	THR	0	-0.066	-0.047	22.304	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.060	-0.042	18.065	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.813	-0.879	17.544	-0.160	-0.160	0.000	0.000	0.000	0.000
248	A	257	LEU	0	-0.009	-0.025	13.093	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.042	0.020	11.896	0.011	0.011	0.000	0.000	0.000	0.000
250	A	259	THR	0	-0.031	-0.043	12.751	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	260	MET	0	-0.052	-0.018	13.783	0.030	0.030	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.024	0.000	8.096	0.049	0.049	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.760	0.873	10.878	0.513	0.513	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.870	-0.894	12.613	0.029	0.029	0.000	0.000	0.000	0.000
255	A	264	ILE	0	-0.051	-0.042	12.599	0.025	0.025	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.096	0.037	10.167	0.091	0.091	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.070	-0.034	9.669	0.141	0.141	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.809	0.891	11.803	-0.254	-0.254	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.024	0.025	7.701	0.050	0.050	0.000	0.000	0.000	0.000
260	A	269	ASN	0	-0.031	-0.029	9.149	0.264	0.264	0.000	0.000	0.000	0.000
261	A	270	PHE	0	-0.057	-0.042	8.012	0.218	0.218	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.043	0.034	4.777	-0.328	-0.186	0.000	-0.021	-0.120	0.000
263	A	272	HIS	0	-0.046	-0.024	7.729	0.158	0.158	0.000	0.000	0.000	0.000
264	A	273	PHE	0	0.004	-0.008	6.529	-0.150	-0.150	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.867	0.892	9.497	-0.312	-0.312	0.000	0.000	0.000	0.000
266	A	275	ASN	0	0.027	0.003	13.181	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	276	VAL	0	0.005	0.008	15.452	0.022	0.022	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.889	0.953	19.032	0.035	0.035	0.000	0.000	0.000	0.000
269	A	278	TYR	0	-0.025	-0.029	20.396	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.038	-0.031	24.787	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	280	GLY	0	-0.007	-0.009	28.299	0.003	0.003	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.945	-0.964	28.985	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	282	HIS	0	0.015	0.011	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.807	0.894	28.395	0.015	0.015	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.023	-0.002	22.260	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.745	-0.871	23.824	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.846	-0.923	20.134	0.115	0.115	0.000	0.000	0.000	0.000
278	A	287	THR	0	0.004	-0.036	19.438	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.014	0.009	18.081	0.011	0.011	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.045	0.015	12.542	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	290	PRO	0	0.021	-0.004	14.086	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	291	SER	0	0.027	0.018	14.566	0.032	0.032	0.000	0.000	0.000	0.000
283	A	292	VAL	0	-0.038	-0.009	16.317	0.026	0.026	0.000	0.000	0.000	0.000
284	A	293	ALA	0	-0.024	-0.016	18.642	0.018	0.018	0.000	0.000	0.000	0.000
285	A	294	GLY	0	0.028	0.026	18.665	0.031	0.031	0.000	0.000	0.000	0.000
286	A	295	SER	0	-0.051	-0.018	19.231	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.016	0.019	15.084	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.827	-0.931	14.632	-0.444	-0.444	0.000	0.000	0.000	0.000
289	A	298	MET	0	-0.031	-0.012	10.793	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.028	-0.012	9.649	-0.136	-0.136	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.806	-0.911	10.209	-0.579	-0.579	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.006	0.002	9.286	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	302	MET	0	-0.031	-0.018	3.708	-1.181	-0.644	0.103	-0.118	-0.521	0.000
294	A	303	GLN	0	-0.059	-0.034	5.956	-0.505	-0.505	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.032	0.019	7.930	-0.167	-0.167	0.000	0.000	0.000	0.000
296	A	305	LEU	0	-0.025	-0.016	3.337	-0.275	0.125	0.018	-0.077	-0.341	0.000
297	A	306	VAL	0	-0.048	-0.027	4.456	-0.594	-0.427	-0.001	-0.009	-0.157	0.000
298	A	307	ASP	-1	-0.817	-0.890	5.972	-0.626	-0.626	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.055	-0.018	7.377	0.177	0.177	0.000	0.000	0.000	0.000
300	A	309	GLY	0	-0.019	0.006	6.465	0.251	0.251	0.000	0.000	0.000	0.000
301	A	310	TYR	0	-0.067	-0.049	2.364	-0.634	0.643	0.946	-0.444	-1.780	0.000
302	A	311	GLU	-1	-0.745	-0.841	1.951	-22.326	-21.414	12.644	-5.860	-7.697	-0.060
303	A	312	GLY	0	-0.007	-0.008	2.543	5.362	6.095	2.657	-1.190	-2.201	-0.015
304	A	313	VAL	0	-0.025	-0.006	2.820	-0.653	1.209	1.169	-1.176	-1.855	-0.014
305	A	314	ILE	0	0.061	0.041	2.339	0.187	-2.178	7.426	-1.303	-3.758	0.003
306	A	315	ARG	1	0.775	0.877	5.183	-1.786	-1.773	-0.001	-0.026	0.014	0.000
307	A	316	PRO	0	0.020	0.036	7.937	0.059	0.059	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.792	-0.876	10.380	0.355	0.355	0.000	0.000	0.000	0.000
309	A	318	HIS	1	0.808	0.876	13.621	-0.252	-0.252	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.034	0.015	16.569	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	320	ARG	1	0.774	0.870	18.265	0.079	0.079	0.000	0.000	0.000	0.000
312	A	321	ALA	0	-0.035	-0.006	21.809	0.004	0.004	0.000	0.000	0.000	0.000
313	A	322	ILE	0	-0.017	-0.029	21.052	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	323	TRP	0	-0.041	-0.040	20.779	0.005	0.005	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.887	-0.929	26.861	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.897	-0.945	22.507	0.006	0.006	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.946	0.954	26.927	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.083	-0.039	23.939	0.006	0.006	0.000	0.000	0.000	0.000
319	A	328	MET	0	0.089	0.059	25.426	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	329	PRO	0	0.050	0.023	23.634	0.008	0.008	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.032	-0.013	19.655	0.015	0.015	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.009	-0.022	18.703	0.036	0.036	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.037	0.034	20.578	0.005	0.005	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.042	-0.026	16.839	0.018	0.018	0.000	0.000	0.000	0.000
325	A	334	TYR	0	0.026	-0.004	17.071	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	335	ASP	-1	-0.738	-0.850	17.244	-0.105	-0.105	0.000	0.000	0.000	0.000
327	A	336	ARG	1	0.849	0.935	13.762	-0.176	-0.176	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.035	0.010	12.845	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	338	MET	0	-0.078	-0.034	12.906	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.051	0.022	12.443	-0.035	-0.035	0.000	0.000	0.000	0.000
331	A	340	LEU	0	-0.029	0.003	6.789	-0.061	-0.061	0.000	0.000	0.000	0.000
332	A	341	THR	0	-0.007	0.000	8.306	-0.218	-0.218	0.000	0.000	0.000	0.000
333	A	342	TYR	0	0.044	0.039	10.317	-0.126	-0.126	0.000	0.000	0.000	0.000
334	A	343	ILE	0	0.004	-0.014	5.982	-0.152	-0.152	0.000	0.000	0.000	0.000
335	A	344	GLN	0	-0.027	-0.027	5.352	-0.598	-0.598	0.000	0.000	0.000	0.000
336	A	345	GLY	0	0.017	0.019	6.425	-0.317	-0.317	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.026	0.000	7.240	-0.054	-0.054	0.000	0.000	0.000	0.000
338	A	347	TYR	0	-0.003	-0.030	2.330	-1.899	0.727	3.576	-1.702	-4.500	-0.005
339	A	348	GLU	-1	-0.977	-0.974	5.478	-1.320	-1.320	0.000	0.000	0.000	0.000
340	A	349	ALA	0	-0.018	-0.031	8.150	0.194	0.194	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.059	-0.038	6.973	0.216	0.216	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.814	0.892	4.761	3.741	3.860	-0.001	-0.002	-0.115	0.000
343	A	352	ALA	0	-0.041	-0.001	8.616	0.276	0.276	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.906	0.961	12.087	0.944	0.944	0.000	0.000	0.000	0.000

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