FMO DATABASE

FMODB ID: LN9L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5034515.20492
FMO2-HF: Nuclear repulsion	4910992.511695
FMO2-HF: Total energy	-123522.693225
FMO2-MP2: Total energy	-123891.292524

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.
-11.703	-4.85	3.707	-3.743	-6.816	-0.025

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 : -0.004 / q_NPA : 0.001

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	-0.044	-0.028	3.792	-2.534	-0.290	-0.018	-1.159	-1.066	0.004
4	A	4	PHE	0	-0.018	-0.015	4.712	0.295	0.443	-0.001	-0.003	-0.144	0.000
5	A	5	ASP	-1	-0.701	-0.782	7.269	-0.589	-0.589	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.036	-0.023	10.141	0.102	0.102	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.031	-0.047	12.611	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.035	-0.001	14.406	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.820	-0.901	15.576	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.834	-0.886	16.883	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	-0.001	12.442	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.919	17.116	0.247	0.247	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.842	0.914	20.075	0.183	0.183	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.074	-0.024	18.261	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.917	0.964	20.833	0.212	0.212	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.012	0.022	21.153	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.939	0.958	23.914	0.181	0.181	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.914	0.984	26.543	0.223	0.223	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.056	0.033	25.778	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.011	0.007	28.726	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.967	0.991	29.303	0.206	0.206	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	-0.015	34.136	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.810	-0.871	36.640	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.012	0.010	29.467	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.050	0.008	34.822	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.839	-0.902	36.914	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.033	0.011	31.870	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.043	0.020	29.474	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.846	0.921	35.746	0.134	0.134	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.776	0.866	38.333	0.157	0.157	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.009	-0.018	35.339	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.024	0.011	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.799	-0.850	38.364	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.792	-0.888	38.870	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.046	-0.017	36.381	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.830	0.883	39.202	0.129	0.129	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.069	-0.041	42.437	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.088	-0.020	40.052	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.874	-0.924	42.331	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.008	0.001	40.685	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.963	-0.981	41.346	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.005	0.000	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.035	-0.010	40.478	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.001	-0.007	38.855	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.946	-0.959	40.055	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.043	-0.020	39.587	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.002	-0.012	33.137	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.904	-0.945	37.731	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.002	-0.048	29.125	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.057	-0.013	33.470	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.006	-0.003	34.024	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.925	0.959	36.240	0.106	0.106	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.048	0.016	37.697	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.002	0.001	34.534	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.859	0.941	37.789	0.134	0.134	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	0.001	33.756	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.023	0.006	36.298	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.784	0.880	30.909	0.199	0.199	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	-0.001	35.131	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.078	-0.043	35.196	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.056	0.011	32.586	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.036	0.038	36.985	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.026	-0.031	33.943	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.028	0.005	33.859	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.003	-0.002	35.876	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.007	0.012	37.947	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.036	0.000	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.921	0.955	36.272	0.161	0.161	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.052	-0.034	31.022	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.780	-0.886	31.802	-0.173	-0.173	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.040	0.010	30.535	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.023	-0.005	29.742	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.002	-0.025	31.742	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.015	0.001	32.808	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.039	0.007	34.787	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.042	0.033	36.276	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.953	-0.960	38.375	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.053	-0.036	40.237	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.034	-0.017	43.622	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.021	0.048	43.293	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.042	-0.040	42.730	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.017	-0.035	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.006	0.023	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.015	-0.003	34.326	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.029	-0.014	28.029	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.020	0.029	28.861	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.835	0.905	21.410	0.410	0.410	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.016	0.002	23.225	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.021	-0.011	20.339	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.062	0.016	16.827	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.054	-0.064	15.240	0.075	0.075	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.031	-0.022	15.764	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.018	-0.002	15.632	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.018	0.005	17.507	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.002	-0.006	15.873	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.900	-0.951	22.077	-0.263	-0.263	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.807	-0.907	25.484	-0.258	-0.258	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.042	-0.018	23.801	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.006	0.001	24.633	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.069	0.038	24.574	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.823	-0.902	22.718	-0.415	-0.415	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.027	0.001	25.412	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.040	0.019	28.449	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.002	-0.006	25.727	0.029	0.029	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.026	-0.009	23.288	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.057	0.027	29.196	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.049	-0.023	31.299	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.136	-0.072	27.552	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.011	0.000	31.946	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.045	-0.029	29.985	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.041	0.026	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.051	-0.029	28.696	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.012	0.008	31.247	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.007	0.003	27.619	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.038	0.013	27.091	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.037	-0.003	26.150	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.014	-0.001	23.115	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.825	0.863	25.685	0.230	0.230	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.032	-0.005	26.148	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.044	-0.030	20.444	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.011	-0.007	23.681	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.013	0.014	24.782	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.007	0.001	28.546	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.862	-0.930	30.105	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.793	-0.872	29.514	-0.244	-0.244	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.039	-0.030	31.801	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.083	-0.043	31.408	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.042	0.006	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.008	0.003	29.601	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.036	-0.016	31.013	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.027	0.009	31.479	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.023	-0.001	29.064	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.019	-0.021	23.548	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.027	-0.008	20.018	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.038	-0.024	17.996	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.044	0.036	18.837	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.013	-0.013	19.304	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.035	0.050	17.274	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.051	0.022	20.666	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.830	0.927	23.303	0.262	0.262	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.044	0.007	26.054	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.009	-0.002	23.505	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.023	0.012	27.512	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.003	30.692	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.931	0.983	30.926	0.156	0.156	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.862	-0.937	31.990	-0.172	-0.172	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.038	-0.036	31.479	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.077	-0.035	22.513	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.023	-0.003	22.757	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.007	-0.044	20.318	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.771	0.889	26.420	0.186	0.186	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.030	0.004	30.120	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.009	0.016	24.867	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.044	-0.054	24.050	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.005	0.003	29.015	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.705	-0.801	30.028	-0.234	-0.234	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.008	-0.006	28.222	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.008	-0.008	30.301	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.813	0.893	33.302	0.175	0.175	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.002	-0.004	31.884	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.032	-0.019	31.305	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.861	-0.929	34.767	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.018	-0.005	37.089	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.010	0.006	34.343	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.009	-0.010	37.656	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.097	-0.049	39.591	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.008	-0.006	37.797	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.028	0.018	42.595	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.876	-0.947	41.413	-0.143	-0.143	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.006	0.010	37.996	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.830	-0.906	39.816	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.836	-0.927	39.118	-0.144	-0.144	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.062	-0.022	39.015	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.675	0.806	36.352	0.152	0.152	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.095	0.069	33.046	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.021	-0.005	30.239	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.015	0.009	27.046	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.004	-0.019	23.617	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.071	0.028	21.184	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.014	0.018	16.815	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.018	-0.025	13.317	0.072	0.072	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.011	0.011	15.679	0.081	0.081	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.018	18.480	0.059	0.059	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.010	0.003	18.827	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.006	-0.013	19.571	0.042	0.042	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.002	0.004	21.241	0.045	0.045	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.006	0.011	23.323	0.036	0.036	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.002	-0.012	21.342	0.029	0.029	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.016	-0.006	25.110	0.028	0.028	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.013	-0.004	26.985	0.024	0.024	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.008	28.521	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.064	-0.023	28.920	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.057	-0.032	30.632	0.017	0.017	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.015	-0.008	33.064	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.873	-0.947	34.128	-0.179	-0.179	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.085	-0.012	35.583	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.032	-0.009	31.331	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.896	0.945	33.428	0.182	0.182	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.052	-0.043	29.158	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.032	0.016	24.511	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.045	-0.026	21.345	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.016	0.007	20.090	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.829	-0.916	15.601	-0.669	-0.669	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.068	-0.052	12.372	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.009	-0.008	14.483	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.037	-0.021	14.306	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.033	-0.017	16.584	0.059	0.059	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.002	-0.015	17.660	0.084	0.084	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.022	-0.003	17.884	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.073	0.019	18.733	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.927	-0.970	19.092	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.868	0.936	13.624	0.472	0.472	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.010	-0.016	14.690	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.023	-0.011	14.231	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.879	-0.927	15.502	-0.237	-0.237	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.111	-0.055	10.725	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.020	-0.010	9.823	-0.120	-0.120	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.055	-0.028	5.538	0.241	0.241	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.911	-0.954	4.663	-2.162	-2.056	-0.001	-0.004	-0.102	0.000
220	A	220	GLN	0	-0.069	-0.008	7.423	0.324	0.324	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.079	0.017	9.865	-0.208	-0.208	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.071	0.027	12.616	0.144	0.144	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.000	0.011	9.988	0.123	0.123	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.764	-0.858	14.113	-0.446	-0.446	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.008	0.000	16.978	0.065	0.065	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.035	0.014	16.027	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.028	-0.029	16.937	0.074	0.074	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.034	-0.005	19.009	0.039	0.039	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.110	0.043	21.732	0.023	0.023	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.883	0.947	18.708	0.162	0.162	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.818	0.906	19.546	0.248	0.248	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.081	-0.033	25.233	0.022	0.022	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.052	0.019	27.218	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.910	-0.943	28.261	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.047	0.006	29.737	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.895	-0.938	30.486	-0.137	-0.137	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.057	-0.030	27.526	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.929	-0.961	23.967	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.941	-0.974	27.205	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.832	0.902	29.690	0.145	0.145	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.027	-0.009	25.250	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.041	0.004	21.353	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.915	-0.936	26.286	-0.172	-0.172	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.028	-0.006	27.589	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.002	-0.008	22.057	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.068	-0.020	25.692	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.054	-0.078	27.297	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.016	-0.001	25.307	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.772	-0.847	22.537	-0.430	-0.430	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.063	0.021	20.166	0.030	0.030	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.070	-0.029	21.957	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.069	-0.070	24.469	0.039	0.039	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.046	0.026	26.296	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.029	0.017	25.016	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.028	-0.018	27.115	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.059	-0.037	30.442	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.010	0.028	27.358	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.872	0.929	30.693	0.217	0.217	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.043	0.047	30.274	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.013	0.002	29.760	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.046	-0.021	24.840	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	0.000	21.087	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	MET	0	0.006	0.006	18.576	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.004	0.015	15.096	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.029	-0.001	11.369	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.015	0.027	8.731	0.144	0.144	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.051	-0.057	8.305	-0.100	-0.100	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.006	-0.003	2.433	-0.759	0.240	0.764	-0.410	-1.352	-0.001
269	A	269	ASP	-1	-0.744	-0.845	3.685	-4.200	-3.718	0.013	-0.163	-0.332	-0.001
270	A	270	GLN	0	0.037	-0.005	2.568	-2.725	0.149	2.950	-2.004	-3.820	-0.027
271	A	271	VAL	0	-0.009	0.009	5.677	0.476	0.476	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.037	-0.041	8.663	0.408	0.408	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.017	0.029	9.417	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.025	0.021	8.816	0.236	0.236	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.023	-0.044	11.856	0.152	0.152	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.038	-0.028	13.616	0.085	0.085	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.036	0.033	13.841	0.077	0.077	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.010	-0.016	14.253	0.079	0.079	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.021	0.004	17.784	0.063	0.063	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.018	0.011	19.627	0.047	0.047	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.053	0.014	19.942	0.043	0.043	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.057	-0.040	21.214	0.046	0.046	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.060	-0.052	23.613	0.047	0.047	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.031	0.016	23.682	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.957	-0.976	26.987	-0.198	-0.198	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.015	-0.028	28.202	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.939	-0.953	29.523	-0.228	-0.228	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.824	0.907	24.934	0.281	0.281	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.854	-0.918	22.238	-0.307	-0.307	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.006	0.002	17.005	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.765	0.873	17.357	0.371	0.371	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.004	-0.004	13.137	-0.085	-0.085	0.000	0.000	0.000	0.000
293	A	293	TYR	0	0.026	0.007	11.411	0.083	0.083	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.889	0.929	6.404	0.652	0.652	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.026	-0.037	7.401	-0.178	-0.178	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.044	0.041	6.812	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.002	-0.001	5.346	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.051	-0.017	6.183	0.776	0.776	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.825	-0.905	7.275	-2.293	-2.293	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.020	0.026	10.374	0.132	0.132	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.034	0.017	11.132	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.003	-0.010	13.777	0.086	0.086	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.010	-0.007	16.114	0.046	0.046	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.046	0.017	16.194	0.043	0.043	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.032	0.017	18.034	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.028	0.021	20.256	0.029	0.029	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.862	-0.919	19.876	-0.320	-0.320	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.835	0.918	18.932	0.586	0.586	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.001	0.000	23.230	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.021	-0.020	25.767	0.029	0.029	0.000	0.000	0.000	0.000
311	A	311	PHE	0	0.002	-0.002	25.710	0.020	0.020	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.007	-0.004	25.827	0.015	0.015	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.001	0.007	29.115	0.015	0.015	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.875	0.940	30.806	0.221	0.221	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.008	0.012	29.536	0.025	0.025	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.000	0.014	30.915	0.009	0.009	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.001	0.031	32.532	0.014	0.014	0.000	0.000	0.000	0.000

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