FMO DATABASE

FMODB ID: 949L2

Calculation Name: 4XTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2B7

Base Structure: X-ray

Registration Date: 2023-09-19

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5071990.67949
FMO2-HF: Nuclear repulsion	4944021.448758
FMO2-HF: Total energy	-127969.230733
FMO2-MP2: Total energy	-128344.506563

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.
-5.258	-2.026	15.996	-7.714	-11.514	-0.004

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 : 0.037 / q_NPA : 0.036

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	SER	0	-0.078	-0.058	3.616	-0.914	1.772	-0.003	-1.475	-1.208	0.006
4	A	4	VAL	0	0.002	0.003	6.335	-0.020	-0.020	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.016	-0.041	9.485	0.337	0.337	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.038	-0.019	12.969	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.088	0.018	16.051	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.034	0.001	19.425	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.084	0.029	20.551	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.012	0.002	23.157	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.026	-0.024	22.504	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.012	0.003	16.238	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.746	0.856	18.806	0.087	0.087	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.845	0.938	16.383	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.823	0.913	17.801	0.102	0.102	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.054	0.012	17.754	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.005	-0.002	13.483	0.045	0.045	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.033	0.027	13.055	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.009	0.008	11.494	0.067	0.067	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.084	-0.039	15.020	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.036	0.031	17.984	0.033	0.033	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.774	-0.875	19.694	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.004	-0.025	22.522	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.749	-0.831	25.316	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.005	-0.007	26.302	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.014	0.008	26.381	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.797	0.885	22.602	0.108	0.108	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.904	0.960	18.650	0.173	0.173	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.009	-0.026	16.914	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.041	0.023	10.167	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.037	0.021	9.963	0.114	0.114	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.013	-0.034	8.381	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.968	-0.967	6.733	-0.653	-0.653	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.054	0.021	3.441	-0.536	-0.011	0.015	-0.103	-0.437	0.000
35	A	35	VAL	0	-0.038	-0.003	2.666	-4.944	-2.188	1.373	-1.970	-2.159	-0.021
36	A	36	MET	0	0.006	0.004	2.380	-0.695	0.800	4.177	-1.469	-4.203	-0.002
37	A	37	ASP	-1	-0.802	-0.846	3.541	-0.302	-0.369	0.046	0.231	-0.210	0.001
38	A	38	ILE	0	0.030	0.006	6.975	-0.546	-0.546	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.811	0.908	9.121	0.325	0.325	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.011	-0.007	12.946	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.010	-0.026	14.646	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.059	0.052	19.461	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.935	-0.964	21.383	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.028	-0.029	19.197	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.805	-0.866	22.562	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.034	-0.024	18.638	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.021	-0.001	21.426	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.943	0.946	21.118	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	49	ARG	1	1.014	1.016	20.046	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.005	-0.002	14.847	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.066	0.036	16.195	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.819	-0.906	15.586	0.204	0.204	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.055	-0.025	13.073	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.049	0.024	11.410	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.023	-0.009	10.759	0.131	0.131	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.029	-0.025	11.339	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.870	0.937	8.141	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.923	0.987	5.964	-0.520	-0.520	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.022	6.614	0.607	0.607	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.012	-0.010	8.181	-0.391	-0.391	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.053	-0.012	10.083	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.008	0.013	10.315	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.012	0.001	14.574	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.004	-0.011	14.940	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.052	0.027	20.038	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	ARG	1	1.031	1.008	23.028	0.037	0.037	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.800	-0.892	25.128	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.011	-0.008	21.747	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.032	-0.018	21.729	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.025	-0.032	16.826	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.027	-0.025	20.508	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.019	0.022	19.722	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.014	-0.027	14.016	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.013	0.006	14.359	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.015	-0.038	12.675	0.104	0.104	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.030	-0.006	10.923	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.945	0.968	13.872	-0.360	-0.360	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.740	-0.855	12.100	1.032	1.032	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.078	-0.055	5.918	-0.247	-0.247	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.027	0.012	7.902	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.013	-0.009	12.058	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.051	0.026	15.811	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.029	0.010	17.689	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.026	0.012	21.164	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.023	0.019	16.611	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.037	0.019	17.188	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.001	20.725	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.856	0.923	22.862	-0.248	-0.248	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.030	0.017	18.689	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.027	0.015	22.748	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.809	-0.893	25.730	0.192	0.192	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.005	-0.025	25.486	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.042	-0.009	26.064	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.026	-0.026	28.013	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.038	-0.008	31.021	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.004	-0.010	31.759	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.805	-0.889	33.063	0.129	0.129	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.906	0.958	28.839	-0.188	-0.188	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.880	0.949	28.189	-0.159	-0.159	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.034	-0.014	28.605	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.018	0.012	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.000	0.006	23.302	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.020	-0.012	25.143	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.869	0.916	26.843	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.789	-0.881	23.194	0.173	0.173	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.018	20.463	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.004	0.005	23.585	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.007	0.008	26.544	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.801	0.869	18.142	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.032	-0.028	22.658	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.013	-0.013	23.601	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.001	0.008	25.107	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.021	-0.008	19.555	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.029	0.005	22.945	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.038	0.013	25.571	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.808	-0.893	24.182	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.001	0.009	21.084	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.007	0.008	24.509	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.871	0.919	28.138	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.796	0.881	23.860	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.845	0.941	21.856	0.112	0.112	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.900	0.952	28.640	0.073	0.073	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.010	0.016	30.701	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.935	0.959	32.387	0.037	0.037	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.002	-0.006	31.059	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.822	-0.902	32.988	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.014	0.004	35.722	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.057	0.032	29.662	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.028	-0.032	33.727	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.828	0.895	35.456	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.018	0.004	33.543	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.926	0.961	30.215	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.842	0.900	33.571	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.852	0.931	36.694	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.049	0.017	32.093	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.819	-0.895	34.114	0.070	0.070	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.804	-0.896	35.502	0.053	0.053	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.062	-0.003	35.056	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.040	0.022	36.860	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.010	0.008	35.641	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.050	0.006	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.068	-0.045	31.842	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.805	-0.893	33.955	0.075	0.075	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.003	0.001	29.857	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.012	0.009	26.231	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.012	0.012	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.050	-0.031	33.078	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.833	-0.902	26.309	0.069	0.069	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.071	0.036	29.023	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.027	-0.021	30.011	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.040	0.026	30.376	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.782	0.874	22.328	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.823	-0.912	28.843	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.823	-0.855	31.647	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.076	-0.083	23.354	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.061	-0.069	23.194	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.002	-0.002	29.602	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.027	-0.019	31.492	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.068	-0.031	25.897	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.740	-0.873	29.663	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.084	-0.037	32.230	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.057	-0.024	29.012	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.015	0.011	29.341	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.024	0.023	32.005	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.786	-0.879	33.779	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.803	-0.900	35.205	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.946	0.970	36.041	0.076	0.076	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.060	-0.031	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.763	0.878	30.895	0.048	0.048	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.016	-0.040	27.520	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.926	-0.929	31.478	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.881	0.903	34.331	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.849	0.943	30.128	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.001	0.010	30.570	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.857	0.933	22.924	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.841	0.923	27.771	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.030	0.006	29.141	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.019	-0.001	27.826	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.922	0.947	30.742	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.042	0.036	31.893	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.075	0.034	30.327	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.019	0.029	28.197	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.011	-0.032	27.037	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.021	0.002	25.887	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.002	0.001	23.633	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.028	0.021	22.253	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.009	0.003	22.130	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.017	0.024	18.485	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.057	0.014	17.810	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.050	-0.044	17.112	0.027	0.027	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.028	-0.019	17.636	0.049	0.049	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.002	0.016	13.933	0.046	0.046	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.020	0.042	12.768	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.005	-0.005	13.231	0.090	0.090	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.013	0.004	12.992	0.076	0.076	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.007	-0.014	7.850	0.078	0.078	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.000	-0.005	8.980	0.304	0.304	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.012	-0.002	11.190	0.191	0.191	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.035	-0.061	7.293	0.044	0.044	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.014	-0.005	5.172	0.734	0.734	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.001	0.021	8.112	0.105	0.105	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.025	0.001	7.964	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.045	-0.038	2.302	-0.963	-5.895	10.371	-2.629	-2.810	0.011
204	A	204	THR	0	-0.045	-0.026	7.442	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.010	-0.009	10.920	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.014	0.000	13.657	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.744	-0.848	14.890	0.514	0.514	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.008	0.008	15.221	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.849	0.867	17.152	-0.449	-0.449	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.025	0.002	20.401	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.006	0.013	21.029	0.038	0.038	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.006	-0.023	21.514	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.025	0.006	24.454	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	HIS	1	0.778	0.855	22.273	-0.202	-0.202	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.870	-0.915	25.013	0.163	0.163	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.042	0.038	24.971	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.067	-0.053	26.458	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.032	0.007	24.748	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.920	0.959	26.633	-0.148	-0.148	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.835	0.921	22.974	-0.203	-0.203	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.014	0.011	17.886	0.024	0.024	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.009	-0.024	20.327	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.020	0.022	16.357	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.017	-0.038	14.861	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.007	0.003	16.226	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.756	-0.854	19.388	0.215	0.215	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.060	0.025	14.213	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.009	0.004	16.299	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.803	-0.887	17.175	0.062	0.062	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.001	0.021	17.927	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.022	0.001	14.568	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.839	0.917	16.624	-0.132	-0.132	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.058	0.026	18.958	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.045	-0.024	16.000	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.013	0.015	12.828	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.014	0.013	15.744	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.698	-0.813	18.445	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.771	0.874	14.718	0.326	0.326	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.017	0.002	16.576	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.020	0.005	19.527	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.029	0.007	23.000	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.001	-0.001	19.961	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.006	0.012	20.884	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.015	0.016	23.712	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.065	-0.037	27.035	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.064	-0.048	24.618	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.807	0.891	27.489	0.111	0.111	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.021	0.016	22.226	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.015	24.723	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.026	0.001	26.714	0.019	0.019	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.790	-0.896	30.303	-0.108	-0.108	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.813	0.882	31.859	0.118	0.118	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.029	0.010	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.022	-0.032	27.187	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.798	-0.874	30.296	-0.079	-0.079	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.935	-0.972	32.304	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.002	-0.003	33.054	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.079	-0.055	32.124	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.943	-0.969	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.011	-0.001	33.674	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.014	0.035	30.834	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.044	-0.005	27.338	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.023	-0.004	21.700	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.066	0.030	24.783	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.851	-0.928	22.919	-0.165	-0.165	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.897	-0.957	22.551	-0.180	-0.180	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.077	0.036	23.354	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.745	0.854	19.585	0.101	0.101	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.002	-0.002	18.466	-0.073	-0.073	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.003	0.008	18.168	-0.069	-0.069	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.032	0.016	17.837	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.006	-0.001	13.372	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.891	0.961	13.813	0.395	0.395	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.017	-0.009	13.832	-0.099	-0.099	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.008	-0.015	11.069	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.718	-0.820	8.002	-1.951	-1.951	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.029	0.017	9.560	-0.380	-0.380	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.006	-0.002	11.251	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.047	-0.029	7.609	0.094	0.094	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.692	0.796	5.611	2.746	2.746	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.864	-0.907	8.217	-0.308	-0.308	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.000	-0.029	10.130	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.023	0.013	12.188	0.029	0.029	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.086	0.045	9.671	0.045	0.045	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.008	0.016	5.420	0.181	0.181	0.000	0.000	0.000	0.000
286	A	294	MET	0	0.013	0.007	8.651	0.246	0.246	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.827	0.894	3.309	3.237	4.006	0.017	-0.299	-0.487	0.001
288	A	296	SER	0	-0.012	-0.021	6.352	0.689	0.689	0.000	0.000	0.000	0.000
289	A	297	LEU	0	0.011	0.002	7.432	0.225	0.225	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.008	0.000	9.711	0.080	0.080	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.844	0.920	6.314	-2.598	-2.598	0.000	0.000	0.000	0.000
292	A	300	MET	0	-0.013	-0.006	10.090	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	301	GLU	-1	-0.777	-0.855	12.678	0.194	0.194	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.018	-0.005	11.048	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	303	HIS	0	0.015	-0.013	10.558	0.227	0.227	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.796	0.890	14.912	-0.326	-0.326	0.000	0.000	0.000	0.000
297	A	305	LEU	0	0.011	0.011	17.681	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.815	-0.915	13.704	0.869	0.869	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.824	0.895	18.030	-0.408	-0.408	0.000	0.000	0.000	0.000
300	A	308	HIS	0	0.091	0.056	20.426	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	309	LEU	0	-0.064	-0.034	19.714	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	310	ILE	0	-0.076	-0.048	19.982	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.003	0.015	23.396	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.867	-0.912	21.092	0.321	0.321	0.000	0.000	0.000	0.000
305	A	313	GLN	0	-0.055	-0.041	20.524	0.032	0.032	0.000	0.000	0.000	0.000
306	A	314	VAL	0	0.054	0.042	24.410	0.014	0.014	0.000	0.000	0.000	0.000
307	A	315	PHE	0	-0.035	-0.034	21.392	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	GLY	0	-0.007	-0.009	26.883	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	317	SER	0	0.001	-0.002	30.079	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	318	GLU	-1	-0.931	-0.957	31.140	0.166	0.166	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-1.001	-0.996	34.594	0.096	0.096	0.000	0.000	0.000	0.000

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