FMO DATABASE

FMODB ID: 98KY2

Calculation Name: 2XLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5F2

Base Structure: X-ray

Registration Date: 2023-09-23

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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5042671.94867
FMO2-HF: Nuclear repulsion	4919148.967277
FMO2-HF: Total energy	-123522.981394
FMO2-MP2: Total energy	-123891.681801

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.
-13.417	-6.889	3.635	-3.768	-6.395	-0.024

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 : 0.010 / q_NPA : 0.006

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	LEU	0	-0.029	-0.018	3.843	-2.194	-0.111	-0.013	-1.118	-0.952	0.002
4	A	4	PHE	0	-0.006	0.001	4.653	0.333	0.474	-0.001	-0.003	-0.138	0.000
5	A	5	ASP	-1	-0.718	-0.794	7.588	-0.673	-0.673	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.052	-0.033	10.318	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.031	-0.045	12.827	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.025	-0.007	14.515	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.807	-0.877	15.875	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.814	-0.876	16.772	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	0.004	12.634	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.900	17.320	0.207	0.207	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.830	0.907	20.451	0.175	0.175	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.050	-0.022	18.433	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.848	0.928	20.842	0.206	0.206	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.003	0.021	21.152	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.922	0.947	24.017	0.197	0.197	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.880	0.944	26.511	0.244	0.244	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.042	0.037	25.427	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.011	0.017	28.563	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.933	0.978	29.028	0.230	0.230	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.000	-0.015	34.491	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.796	-0.871	36.872	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.019	0.003	29.646	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.052	0.013	35.047	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.841	-0.896	37.123	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.041	0.009	32.087	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.033	0.020	29.630	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.836	0.908	35.845	0.142	0.142	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.779	0.867	38.719	0.168	0.168	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.003	-0.013	35.293	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.039	0.017	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.799	-0.854	38.369	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.800	-0.888	38.953	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.045	-0.013	36.363	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.834	0.878	39.240	0.137	0.137	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.079	-0.041	42.389	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.098	-0.023	40.065	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.860	-0.910	42.454	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.012	-0.014	40.747	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.972	-0.992	41.389	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.015	0.008	40.699	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.016	-0.010	40.910	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	-0.016	38.996	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.955	-0.967	40.096	-0.135	-0.135	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.052	-0.022	39.646	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.001	-0.013	33.360	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.907	-0.946	37.791	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.000	-0.045	29.241	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.051	-0.012	33.378	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.007	0.004	34.098	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.922	0.946	36.206	0.107	0.107	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.045	0.023	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.009	0.001	34.501	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.856	0.941	37.775	0.136	0.136	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.008	-0.007	33.995	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.039	0.014	36.321	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.760	0.873	30.800	0.212	0.212	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	-0.003	35.211	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.070	-0.036	35.485	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.076	0.023	32.856	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.023	0.032	37.399	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.039	-0.024	34.124	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.027	0.010	33.880	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.013	0.006	35.975	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.001	0.010	38.063	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.028	-0.009	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.910	0.946	36.533	0.175	0.175	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.045	-0.026	31.463	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.783	-0.882	32.248	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.000	30.847	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.028	0.000	29.762	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.014	-0.036	31.609	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.009	-0.002	32.826	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.041	0.015	34.806	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.044	0.030	36.180	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.952	-0.965	38.443	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.053	-0.027	40.371	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.031	-0.019	43.729	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.038	0.050	42.908	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.046	-0.029	42.761	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.020	-0.020	38.060	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.015	0.013	34.758	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.017	0.001	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.032	-0.017	27.963	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.026	0.034	28.830	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.812	0.879	21.739	0.409	0.409	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.038	0.026	23.463	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.004	-0.008	20.660	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.040	0.012	16.971	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.046	-0.066	15.467	0.080	0.080	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.029	-0.022	16.019	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.017	-0.003	16.100	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.024	0.013	18.073	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.027	-0.006	16.300	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.851	-0.912	22.437	-0.274	-0.274	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.768	-0.888	25.810	-0.273	-0.273	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.002	-0.005	24.262	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.031	-0.006	25.212	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.036	0.008	24.841	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.821	-0.876	23.150	-0.401	-0.401	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.037	-0.009	25.446	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.047	0.023	28.416	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.032	-0.023	26.687	0.027	0.027	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.026	-0.013	22.792	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.037	0.021	29.056	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.037	-0.023	31.090	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.123	-0.067	27.360	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.016	-0.001	31.504	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.020	-0.018	29.714	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.025	0.018	33.171	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.048	-0.027	28.622	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.024	0.010	31.121	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.006	-0.004	27.536	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.067	0.000	27.523	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.064	-0.007	26.507	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.008	0.003	23.306	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.796	0.843	26.119	0.250	0.250	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.034	-0.012	26.586	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.025	-0.012	20.644	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.023	-0.014	23.815	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.040	0.011	25.606	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.019	-0.001	29.248	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.857	-0.919	30.373	-0.192	-0.192	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.762	-0.858	29.726	-0.270	-0.270	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.050	-0.017	32.321	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.057	-0.047	31.574	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.020	0.007	32.643	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.012	0.004	29.735	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.023	-0.006	31.344	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.011	0.006	31.930	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.022	-0.009	29.130	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.018	-0.016	23.922	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.014	-0.008	19.986	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.045	-0.024	18.640	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.037	0.027	18.936	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.001	-0.009	19.551	0.034	0.034	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.041	0.045	17.583	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.059	0.029	20.963	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.808	0.908	23.696	0.292	0.292	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.057	0.013	26.461	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.025	-0.009	23.842	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.020	0.013	27.909	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.007	-0.002	31.059	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.911	0.984	30.798	0.174	0.174	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.823	-0.917	31.850	-0.188	-0.188	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.024	-0.022	32.090	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.089	-0.042	22.769	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.028	-0.003	23.184	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.010	-0.042	20.759	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.739	0.861	26.705	0.203	0.203	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.023	0.011	30.245	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.007	0.010	25.172	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.049	-0.049	24.230	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.002	0.012	29.161	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.711	-0.803	30.251	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.010	-0.013	28.224	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.002	0.002	30.273	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.776	0.869	33.449	0.186	0.186	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.002	-0.009	31.907	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.035	-0.016	31.507	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.845	-0.918	35.014	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.010	0.003	37.168	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.019	0.004	34.395	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.003	-0.007	37.738	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.102	-0.056	39.838	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.008	0.005	37.768	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.026	0.014	42.540	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.881	-0.938	41.352	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.015	-0.004	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.834	-0.910	39.424	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.813	-0.914	38.860	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.065	-0.022	38.719	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.675	0.804	36.184	0.150	0.150	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.101	0.082	33.516	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.032	-0.015	30.417	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.037	0.002	27.267	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.006	-0.017	23.769	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.051	0.022	21.384	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.029	0.014	17.004	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.029	-0.028	13.569	0.076	0.076	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.000	0.000	15.665	0.084	0.084	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	0.016	18.712	0.059	0.059	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.030	0.013	19.070	0.048	0.048	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.020	-0.017	19.403	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.007	-0.003	21.141	0.044	0.044	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.005	0.015	23.489	0.037	0.037	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.001	-0.012	21.463	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.014	-0.009	25.155	0.029	0.029	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.013	-0.001	27.028	0.024	0.024	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.003	28.675	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.064	-0.028	28.937	0.017	0.017	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.054	-0.027	30.683	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.012	-0.001	33.267	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.903	-0.952	34.296	-0.184	-0.184	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.041	0.000	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.050	-0.019	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.910	0.956	33.336	0.177	0.177	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.051	-0.042	29.158	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.019	0.005	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.050	-0.029	21.140	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.019	0.010	19.760	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.823	-0.902	15.302	-0.674	-0.674	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.071	-0.054	11.993	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.030	-0.012	14.430	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.021	-0.035	14.661	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.023	-0.013	16.735	0.063	0.063	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.002	-0.020	17.902	0.092	0.092	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.023	-0.001	17.949	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.070	0.025	18.958	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.912	-0.972	19.266	-0.295	-0.295	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.849	0.925	13.663	0.505	0.505	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.006	-0.014	14.952	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.013	-0.005	14.389	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.883	-0.923	15.613	-0.312	-0.312	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.091	-0.051	11.224	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.021	-0.008	10.297	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.059	-0.032	6.199	0.197	0.197	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.856	-0.932	5.280	-2.196	-2.196	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.104	-0.035	7.734	0.424	0.424	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.064	0.020	10.480	-0.189	-0.189	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.060	0.025	12.876	0.149	0.149	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.019	0.023	10.110	0.126	0.126	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.746	-0.853	14.339	-0.489	-0.489	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.009	0.004	17.319	0.069	0.069	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.037	0.009	16.174	0.015	0.015	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.033	-0.019	17.187	0.080	0.080	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.011	0.008	19.013	0.038	0.038	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.116	0.054	22.032	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.893	0.939	18.713	0.242	0.242	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.800	0.890	19.875	0.301	0.301	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.064	-0.030	25.500	0.023	0.023	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.016	0.020	27.070	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.904	-0.946	27.987	-0.118	-0.118	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.028	-0.006	29.718	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.887	-0.928	30.468	-0.160	-0.160	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.051	-0.029	27.328	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.933	-0.966	23.990	-0.240	-0.240	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.933	-0.971	27.061	-0.172	-0.172	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.842	0.895	29.601	0.165	0.165	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.002	0.003	25.192	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.028	-0.003	21.525	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.919	-0.931	26.333	-0.190	-0.190	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.021	-0.005	27.413	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.022	0.008	22.044	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.069	-0.035	25.697	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.062	-0.078	27.488	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.026	-0.011	25.393	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.758	-0.854	22.586	-0.457	-0.457	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.051	0.026	20.337	0.035	0.035	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.056	-0.019	22.058	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.083	-0.052	24.569	0.044	0.044	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.069	0.031	26.555	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.021	0.011	25.216	0.015	0.015	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.003	0.001	27.358	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.045	-0.031	30.597	0.016	0.016	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.017	0.035	27.608	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.804	0.880	30.911	0.221	0.221	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.049	0.054	30.309	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.027	0.006	29.965	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.035	-0.028	24.982	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	0.000	20.766	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	MET	0	-0.018	0.003	18.554	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.016	0.016	14.970	0.029	0.029	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.027	-0.003	11.242	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.015	0.026	8.444	0.157	0.157	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.064	-0.052	8.108	-0.154	-0.154	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.013	-0.005	2.245	-0.850	-0.125	1.793	-0.638	-1.879	-0.001
269	A	269	ASP	-1	-0.749	-0.844	3.611	-4.636	-4.035	0.019	-0.218	-0.402	-0.001
270	A	270	GLN	0	0.005	-0.009	2.610	-3.992	-1.014	1.837	-1.791	-3.024	-0.024
271	A	271	VAL	0	-0.008	0.017	6.101	0.461	0.461	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.042	-0.064	9.151	0.409	0.409	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.025	0.039	9.238	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.017	0.023	8.864	0.244	0.244	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.019	-0.039	11.943	0.136	0.136	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.034	-0.033	13.546	0.076	0.076	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.028	0.037	13.951	0.073	0.073	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.013	-0.020	14.449	0.082	0.082	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.005	0.007	17.899	0.062	0.062	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.016	0.012	19.822	0.047	0.047	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.013	-0.014	20.164	0.041	0.041	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.055	-0.040	20.881	0.051	0.051	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.056	-0.047	23.799	0.048	0.048	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.005	0.030	23.627	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.931	-0.957	26.859	-0.203	-0.203	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.013	-0.019	28.712	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.920	-0.952	29.520	-0.226	-0.226	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.847	0.918	25.045	0.271	0.271	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.857	-0.898	22.513	-0.294	-0.294	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.021	0.002	16.662	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.767	0.873	16.904	0.355	0.355	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.005	-0.007	13.258	-0.086	-0.086	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.014	-0.020	11.204	0.080	0.080	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.861	0.906	6.632	0.248	0.248	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.034	-0.027	6.830	-0.076	-0.076	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.070	0.051	6.907	0.144	0.144	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.001	-0.014	5.480	-0.235	-0.235	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.032	0.003	6.349	0.748	0.748	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.827	-0.907	7.071	-2.155	-2.155	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.019	0.019	10.393	0.154	0.154	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.029	0.019	10.898	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.011	-0.020	13.661	0.079	0.079	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.010	-0.006	16.175	0.043	0.043	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.070	0.029	16.045	0.041	0.041	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.040	0.028	17.911	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.011	0.004	20.144	0.030	0.030	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.819	-0.880	19.657	-0.336	-0.336	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.849	0.925	18.669	0.582	0.582	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.004	0.002	22.968	0.022	0.022	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.017	-0.021	25.589	0.028	0.028	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.003	-0.007	25.418	0.019	0.019	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.009	0.009	25.715	0.013	0.013	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.006	0.001	28.884	0.013	0.013	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.855	0.918	30.310	0.216	0.216	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.003	0.009	29.322	0.022	0.022	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.001	0.017	30.824	0.007	0.007	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.005	0.022	32.289	0.015	0.015	0.000	0.000	0.000	0.000

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