FMO DATABASE

FMODB ID: KGLY3

Calculation Name: 2X4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X4L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L074

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4063618.466754
FMO2-HF: Nuclear repulsion	3952444.518787
FMO2-HF: Total energy	-111173.947967
FMO2-MP2: Total energy	-111504.656441

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:52:PRO)

Summations of interaction energy for fragment #1(A:52:PRO)

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.
-1.293	4.521	3.85	-4.533	-5.132	-0.03

Interaction energy analysis for fragmet #1(A:52:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	54	SER	0	-0.016	-0.027	3.755	0.114	1.953	-0.025	-0.823	-0.992	0.002
4	A	55	PHE	0	0.061	0.037	5.702	0.101	0.101	0.000	0.000	0.000	0.000
5	A	56	LYS	1	0.891	0.953	9.494	0.504	0.504	0.000	0.000	0.000	0.000
6	A	57	ASP	-1	-0.686	-0.817	12.408	-0.295	-0.295	0.000	0.000	0.000	0.000
7	A	58	ASP	-1	-0.786	-0.872	15.481	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	59	ARG	1	0.820	0.926	16.893	0.247	0.247	0.000	0.000	0.000	0.000
9	A	60	GLY	0	-0.035	-0.013	17.319	0.015	0.015	0.000	0.000	0.000	0.000
10	A	61	THR	0	-0.063	-0.031	15.066	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	62	THR	0	-0.014	-0.017	8.763	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	63	VAL	0	-0.012	0.007	8.891	0.082	0.082	0.000	0.000	0.000	0.000
13	A	64	LYS	1	0.918	0.947	5.267	0.259	0.259	0.000	0.000	0.000	0.000
14	A	65	LEU	0	-0.001	0.011	4.828	0.444	0.444	0.000	0.000	0.000	0.000
15	A	66	ASP	-1	-0.858	-0.935	2.753	-2.515	-0.226	0.866	-1.438	-1.717	-0.014
16	A	67	LYS	1	0.825	0.916	2.445	2.297	3.885	3.011	-2.318	-2.281	-0.018
17	A	68	VAL	0	0.043	0.017	3.634	-1.779	-1.681	-0.002	0.046	-0.142	0.000
18	A	69	PRO	0	-0.083	-0.024	5.821	0.414	0.414	0.000	0.000	0.000	0.000
19	A	70	ALA	0	-0.005	0.003	8.793	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	71	ASN	0	-0.046	-0.040	11.600	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	72	ILE	0	0.051	0.040	12.521	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	73	VAL	0	-0.023	-0.014	14.923	0.024	0.024	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.026	0.007	17.816	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	75	PHE	0	0.017	0.018	19.971	0.019	0.019	0.000	0.000	0.000	0.000
25	A	76	THR	0	0.006	-0.014	23.016	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	77	GLY	0	0.074	0.041	24.871	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	78	VAL	0	-0.055	-0.030	19.282	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.005	-0.001	20.423	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	80	ALA	0	0.022	0.020	21.485	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	81	ALA	0	-0.024	-0.017	21.755	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	82	LEU	0	0.004	-0.011	16.221	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	83	PHE	0	0.051	0.032	19.150	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	84	ASP	-1	-0.810	-0.879	21.454	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	85	TYR	0	-0.090	-0.062	17.706	0.000	0.000	0.000	0.000	0.000	0.000
35	A	86	GLY	0	-0.005	0.001	17.624	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	87	VAL	0	-0.044	-0.019	14.101	0.014	0.014	0.000	0.000	0.000	0.000
37	A	88	GLU	-1	-0.901	-0.946	16.520	0.087	0.087	0.000	0.000	0.000	0.000
38	A	89	VAL	0	-0.018	-0.013	16.345	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	90	LYS	1	0.858	0.923	15.618	-0.157	-0.157	0.000	0.000	0.000	0.000
40	A	91	GLY	0	0.000	-0.002	19.421	0.008	0.008	0.000	0.000	0.000	0.000
41	A	92	VAL	0	0.028	0.019	20.881	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	93	PHE	0	-0.040	-0.025	21.190	0.011	0.011	0.000	0.000	0.000	0.000
43	A	94	GLY	0	0.056	0.029	25.978	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	95	PRO	0	-0.010	0.020	28.785	0.008	0.008	0.000	0.000	0.000	0.000
45	A	96	THR	0	-0.003	-0.002	28.314	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	97	THR	0	0.037	0.029	30.722	0.001	0.001	0.000	0.000	0.000	0.000
47	A	98	THR	0	0.037	0.017	33.955	0.000	0.000	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.956	0.957	37.556	0.017	0.017	0.000	0.000	0.000	0.000
49	A	100	ASP	-1	-0.958	-0.960	40.442	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	101	GLY	0	-0.051	-0.025	37.108	0.002	0.002	0.000	0.000	0.000	0.000
51	A	102	LYS	1	0.895	0.952	36.016	0.015	0.015	0.000	0.000	0.000	0.000
52	A	103	PRO	0	0.086	0.037	31.571	0.000	0.000	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.850	-0.933	32.070	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	105	VAL	0	0.066	0.040	32.373	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	106	GLN	0	-0.071	-0.055	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	107	ALA	0	-0.001	-0.004	27.800	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	108	GLY	0	-0.045	-0.025	27.845	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	109	ASP	-1	-0.874	-0.932	27.313	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	110	LEU	0	-0.050	-0.014	22.863	0.006	0.006	0.000	0.000	0.000	0.000
60	A	111	ASP	-1	-0.883	-0.952	25.719	0.017	0.017	0.000	0.000	0.000	0.000
61	A	112	VAL	0	-0.023	-0.040	26.574	0.005	0.005	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.981	-0.977	28.650	0.029	0.029	0.000	0.000	0.000	0.000
63	A	114	LYS	1	0.908	0.978	21.923	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	115	VAL	0	-0.072	-0.015	22.470	0.010	0.010	0.000	0.000	0.000	0.000
65	A	116	THR	0	0.007	-0.007	23.555	0.005	0.005	0.000	0.000	0.000	0.000
66	A	117	VAL	0	0.025	0.011	24.751	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	118	LEU	0	-0.085	-0.047	22.378	0.007	0.007	0.000	0.000	0.000	0.000
68	A	119	GLY	0	0.016	-0.012	26.998	0.002	0.002	0.000	0.000	0.000	0.000
69	A	120	ASN	0	0.002	-0.004	29.170	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.847	-0.928	31.574	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	122	TRP	0	0.007	0.001	30.332	0.003	0.003	0.000	0.000	0.000	0.000
72	A	123	GLY	0	-0.004	0.005	29.965	0.005	0.005	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.857	0.946	29.948	0.027	0.027	0.000	0.000	0.000	0.000
74	A	125	LEU	0	0.053	0.014	22.932	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.026	-0.005	27.546	0.007	0.007	0.000	0.000	0.000	0.000
76	A	127	VAL	0	0.053	0.012	24.486	0.004	0.004	0.000	0.000	0.000	0.000
77	A	128	GLU	-1	-0.929	-0.956	24.731	0.044	0.044	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.959	0.980	25.499	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	130	TYR	0	0.022	0.005	18.161	0.008	0.008	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.030	0.016	20.893	0.010	0.010	0.000	0.000	0.000	0.000
81	A	132	SER	0	-0.105	-0.058	20.795	0.020	0.020	0.000	0.000	0.000	0.000
82	A	133	LEU	0	-0.007	-0.001	19.420	0.012	0.012	0.000	0.000	0.000	0.000
83	A	134	ALA	0	-0.046	-0.016	16.333	0.019	0.019	0.000	0.000	0.000	0.000
84	A	135	PRO	0	-0.010	0.016	15.234	0.029	0.029	0.000	0.000	0.000	0.000
85	A	136	GLU	-1	-0.752	-0.898	10.105	0.475	0.475	0.000	0.000	0.000	0.000
86	A	137	VAL	0	-0.051	-0.026	11.054	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	138	LEU	0	-0.014	0.011	13.113	0.028	0.028	0.000	0.000	0.000	0.000
88	A	139	ILE	0	0.017	-0.009	13.847	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	140	THR	0	-0.017	-0.029	17.546	0.030	0.030	0.000	0.000	0.000	0.000
90	A	141	THR	0	0.052	0.029	20.657	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	142	THR	0	-0.028	-0.027	22.843	0.009	0.009	0.000	0.000	0.000	0.000
92	A	143	PHE	0	0.059	0.013	25.018	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	144	ASP	-1	-0.777	-0.856	27.470	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	145	THR	0	0.004	-0.003	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	146	ALA	0	-0.057	-0.029	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	147	GLY	0	-0.020	0.002	23.623	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	148	THR	0	-0.054	-0.055	23.686	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	149	LEU	0	-0.056	-0.027	20.404	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	150	TRP	0	0.015	0.003	24.171	0.016	0.016	0.000	0.000	0.000	0.000
100	A	151	SER	0	0.042	0.023	25.362	0.001	0.001	0.000	0.000	0.000	0.000
101	A	152	VAL	0	-0.023	-0.007	22.830	0.009	0.009	0.000	0.000	0.000	0.000
102	A	153	PRO	0	-0.001	0.003	26.147	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.784	-0.866	28.556	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	155	GLU	-1	-0.927	-0.972	30.358	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	156	SER	0	-0.087	-0.049	28.236	0.006	0.006	0.000	0.000	0.000	0.000
106	A	157	LYS	1	0.912	0.938	25.239	0.063	0.063	0.000	0.000	0.000	0.000
107	A	158	ASP	-1	-0.898	-0.950	23.980	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	159	LYS	1	0.923	0.949	23.743	0.000	0.000	0.000	0.000	0.000	0.000
109	A	160	VAL	0	0.014	0.011	21.095	0.009	0.009	0.000	0.000	0.000	0.000
110	A	161	ALA	0	-0.007	-0.009	19.732	0.002	0.002	0.000	0.000	0.000	0.000
111	A	162	LYS	1	0.872	0.932	18.677	0.003	0.003	0.000	0.000	0.000	0.000
112	A	163	LEU	0	-0.025	-0.009	18.436	0.014	0.014	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.026	0.036	14.184	0.025	0.025	0.000	0.000	0.000	0.000
114	A	165	PRO	0	-0.033	0.008	11.069	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	166	SER	0	0.032	0.001	14.260	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	167	VAL	0	-0.034	-0.015	12.764	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	168	ALA	0	-0.003	-0.013	15.780	0.035	0.035	0.000	0.000	0.000	0.000
118	A	169	ILE	0	-0.008	-0.011	16.837	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	170	SER	0	-0.050	-0.044	20.320	0.030	0.030	0.000	0.000	0.000	0.000
120	A	171	VAL	0	0.001	-0.018	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	172	PHE	0	0.006	-0.001	26.735	0.013	0.013	0.000	0.000	0.000	0.000
122	A	173	ASP	-1	-0.932	-0.946	28.537	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	174	ARG	1	0.908	0.962	23.090	0.177	0.177	0.000	0.000	0.000	0.000
124	A	175	GLN	0	0.047	0.017	29.721	0.004	0.004	0.000	0.000	0.000	0.000
125	A	176	LEU	0	0.039	-0.008	28.065	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	177	THR	0	-0.004	-0.006	26.926	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	178	GLN	0	0.028	0.032	23.063	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	179	PRO	0	0.007	-0.012	22.330	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	180	LEU	0	-0.003	0.007	21.999	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.043	-0.011	20.243	0.007	0.007	0.000	0.000	0.000	0.000
131	A	182	ARG	1	0.763	0.859	15.030	0.383	0.383	0.000	0.000	0.000	0.000
132	A	183	MET	0	0.002	0.003	17.062	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	184	TRP	0	0.008	0.007	17.372	0.001	0.001	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.879	-0.961	14.476	-0.479	-0.479	0.000	0.000	0.000	0.000
135	A	186	LEU	0	-0.046	-0.010	12.336	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	187	ALA	0	0.052	0.021	12.580	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	188	GLU	-1	-0.937	-0.975	11.994	-0.558	-0.558	0.000	0.000	0.000	0.000
138	A	189	SER	0	-0.098	-0.046	8.845	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	190	LEU	0	-0.037	-0.036	7.975	-0.272	-0.272	0.000	0.000	0.000	0.000
140	A	191	GLY	0	-0.021	-0.005	10.173	0.178	0.178	0.000	0.000	0.000	0.000
141	A	192	ALA	0	-0.005	0.019	10.900	0.084	0.084	0.000	0.000	0.000	0.000
142	A	193	ASP	-1	-0.883	-0.927	13.673	-0.223	-0.223	0.000	0.000	0.000	0.000
143	A	194	MET	0	-0.036	-0.022	15.487	0.060	0.060	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.892	0.932	17.652	0.285	0.285	0.000	0.000	0.000	0.000
145	A	196	ALA	0	0.011	0.024	19.542	0.027	0.027	0.000	0.000	0.000	0.000
146	A	197	LYS	1	0.938	0.967	21.147	0.079	0.079	0.000	0.000	0.000	0.000
147	A	198	LYS	1	1.001	1.007	23.353	0.095	0.095	0.000	0.000	0.000	0.000
148	A	199	VAL	0	0.076	0.042	19.846	0.005	0.005	0.000	0.000	0.000	0.000
149	A	200	THR	0	-0.028	-0.024	22.548	0.000	0.000	0.000	0.000	0.000	0.000
150	A	201	ASP	-1	-0.883	-0.940	24.800	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	202	ALA	0	0.003	0.002	25.409	0.005	0.005	0.000	0.000	0.000	0.000
152	A	203	LYS	1	0.869	0.946	24.843	0.179	0.179	0.000	0.000	0.000	0.000
153	A	204	ALA	0	-0.001	-0.002	26.924	0.005	0.005	0.000	0.000	0.000	0.000
154	A	205	ALA	0	-0.006	-0.009	30.014	0.007	0.007	0.000	0.000	0.000	0.000
155	A	206	PHE	0	0.036	0.021	29.106	0.004	0.004	0.000	0.000	0.000	0.000
156	A	207	ASP	-1	-0.846	-0.930	29.709	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	208	LYS	1	0.901	0.947	32.182	0.079	0.079	0.000	0.000	0.000	0.000
158	A	209	ALA	0	0.057	0.036	34.394	0.006	0.006	0.000	0.000	0.000	0.000
159	A	210	ALA	0	0.021	0.012	33.625	0.004	0.004	0.000	0.000	0.000	0.000
160	A	211	ALA	0	-0.074	-0.048	35.688	0.004	0.004	0.000	0.000	0.000	0.000
161	A	212	ARG	1	0.765	0.872	38.180	0.066	0.066	0.000	0.000	0.000	0.000
162	A	213	LEU	0	0.000	0.006	37.932	0.004	0.004	0.000	0.000	0.000	0.000
163	A	214	ARG	1	0.965	0.993	35.914	0.098	0.098	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.103	-0.056	41.237	0.003	0.003	0.000	0.000	0.000	0.000
165	A	216	ALA	0	0.061	0.027	43.551	0.003	0.003	0.000	0.000	0.000	0.000
166	A	217	ALA	0	0.002	0.004	43.647	0.003	0.003	0.000	0.000	0.000	0.000
167	A	218	LYS	1	0.895	0.945	44.919	0.066	0.066	0.000	0.000	0.000	0.000
168	A	219	ALA	0	-0.065	-0.038	47.265	0.003	0.003	0.000	0.000	0.000	0.000
169	A	220	LYS	1	0.816	0.925	48.870	0.047	0.047	0.000	0.000	0.000	0.000
170	A	221	PRO	0	0.018	0.028	49.074	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	222	GLU	-1	-0.916	-0.981	50.155	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	223	ILE	0	-0.070	-0.028	48.717	0.002	0.002	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.816	0.895	48.775	0.038	0.038	0.000	0.000	0.000	0.000
174	A	225	VAL	0	0.041	0.007	43.513	0.002	0.002	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.017	0.015	45.940	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	227	ALA	0	0.013	0.003	41.072	0.000	0.000	0.000	0.000	0.000	0.000
177	A	228	GLY	0	0.014	0.001	43.126	0.001	0.001	0.000	0.000	0.000	0.000
178	A	229	SER	0	-0.052	-0.043	40.269	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	230	ALA	0	0.043	0.030	43.033	0.001	0.001	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.009	-0.021	44.186	0.000	0.000	0.000	0.000	0.000	0.000
181	A	232	PRO	0	0.037	-0.005	45.878	0.000	0.000	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.912	-0.951	48.483	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	234	LEU	0	-0.061	-0.006	47.068	0.000	0.000	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.026	0.030	47.254	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	236	TYR	0	0.013	-0.013	43.245	0.000	0.000	0.000	0.000	0.000	0.000
186	A	237	VAL	0	-0.003	-0.001	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.008	-0.014	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	239	GLY	0	-0.010	-0.004	41.251	0.002	0.002	0.000	0.000	0.000	0.000
189	A	240	THR	0	-0.072	-0.109	38.882	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	241	ASN	0	-0.017	-0.009	36.657	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	242	LEU	0	0.012	0.010	33.692	0.003	0.003	0.000	0.000	0.000	0.000
192	A	243	SER	0	0.000	0.006	32.607	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	244	VAL	0	0.037	0.024	27.956	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.744	-0.856	31.197	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	246	LEU	0	-0.035	-0.017	33.500	0.002	0.002	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.787	-0.876	33.276	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	248	TYR	0	-0.077	-0.042	32.305	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	249	PHE	0	0.035	-0.003	34.352	0.002	0.002	0.000	0.000	0.000	0.000
199	A	250	LYS	1	0.868	0.916	37.653	0.073	0.073	0.000	0.000	0.000	0.000
200	A	251	ALA	0	-0.029	0.005	35.772	0.003	0.003	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.113	-0.048	35.452	0.001	0.001	0.000	0.000	0.000	0.000
202	A	253	GLY	0	-0.015	-0.024	38.911	0.004	0.004	0.000	0.000	0.000	0.000
203	A	254	VAL	0	-0.017	-0.002	41.306	0.004	0.004	0.000	0.000	0.000	0.000
204	A	255	ASN	0	-0.071	-0.018	43.299	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	256	PHE	0	0.038	0.003	40.398	0.001	0.001	0.000	0.000	0.000	0.000
206	A	257	VAL	0	-0.021	-0.017	45.252	0.001	0.001	0.000	0.000	0.000	0.000
207	A	258	GLU	-1	-0.766	-0.821	42.763	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	259	PRO	0	-0.021	-0.006	44.756	0.002	0.002	0.000	0.000	0.000	0.000
209	A	260	SER	0	0.022	0.012	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	261	GLU	-1	-0.782	-0.909	42.266	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	262	ASP	-1	-0.934	-0.959	45.545	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.001	0.003	48.113	0.001	0.001	0.000	0.000	0.000	0.000
213	A	264	LYS	1	0.862	0.934	41.157	0.066	0.066	0.000	0.000	0.000	0.000
214	A	265	LYS	1	0.866	0.942	43.158	0.040	0.040	0.000	0.000	0.000	0.000
215	A	266	ALA	0	-0.024	-0.012	43.601	0.000	0.000	0.000	0.000	0.000	0.000
216	A	267	THR	0	-0.012	0.000	39.977	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	268	GLY	0	-0.041	-0.029	39.006	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	269	GLY	0	0.038	0.011	38.693	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	270	TRP	0	-0.032	0.007	32.085	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	271	PHE	0	-0.008	-0.024	38.818	0.000	0.000	0.000	0.000	0.000	0.000
221	A	272	GLU	-1	-0.742	-0.819	42.220	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.036	-0.024	45.690	0.000	0.000	0.000	0.000	0.000	0.000
223	A	274	LEU	0	-0.049	-0.017	47.498	0.001	0.001	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.055	0.027	50.724	0.000	0.000	0.000	0.000	0.000	0.000
225	A	276	TRP	0	0.014	0.000	48.564	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	277	GLU	-1	-0.902	-0.954	53.795	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	278	ASN	0	-0.025	-0.026	54.371	0.000	0.000	0.000	0.000	0.000	0.000
228	A	279	VAL	0	-0.020	-0.016	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	280	ASP	-1	-0.967	-0.978	53.130	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	281	LYS	1	0.828	0.936	51.923	0.038	0.038	0.000	0.000	0.000	0.000
231	A	282	TYR	0	-0.099	-0.105	49.770	0.000	0.000	0.000	0.000	0.000	0.000
232	A	283	PRO	0	-0.046	-0.031	53.227	0.000	0.000	0.000	0.000	0.000	0.000
233	A	284	ALA	0	0.037	0.019	49.999	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	285	ASP	-1	-0.766	-0.864	51.018	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	286	VAL	0	0.027	0.026	45.994	0.001	0.001	0.000	0.000	0.000	0.000
236	A	287	ILE	0	-0.026	-0.016	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	288	ILE	0	-0.021	-0.001	39.934	0.000	0.000	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.025	-0.007	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	290	ASP	-1	-0.740	-0.842	37.702	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	291	ASP	-1	-0.768	-0.854	35.936	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	292	ARG	1	0.761	0.847	33.422	0.067	0.067	0.000	0.000	0.000	0.000
242	A	293	ALA	0	0.031	0.018	35.740	0.003	0.003	0.000	0.000	0.000	0.000
243	A	294	SER	0	-0.080	-0.041	37.055	0.003	0.003	0.000	0.000	0.000	0.000
244	A	295	THR	0	-0.059	-0.016	38.791	0.001	0.001	0.000	0.000	0.000	0.000
245	A	296	ILE	0	-0.006	-0.015	41.431	0.001	0.001	0.000	0.000	0.000	0.000
246	A	297	GLN	0	0.027	0.003	40.934	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	298	PRO	0	0.046	0.003	44.320	0.002	0.002	0.000	0.000	0.000	0.000
248	A	299	ALA	0	-0.048	-0.023	47.134	0.001	0.001	0.000	0.000	0.000	0.000
249	A	300	ASP	-1	-0.906	-0.940	46.567	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	301	ILE	0	-0.055	-0.005	47.390	0.001	0.001	0.000	0.000	0.000	0.000
251	A	302	THR	0	-0.048	-0.034	50.869	0.000	0.000	0.000	0.000	0.000	0.000
252	A	303	GLU	-1	-0.841	-0.904	53.701	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	304	GLY	0	-0.029	-0.040	55.550	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	305	THR	0	0.019	-0.007	56.327	0.000	0.000	0.000	0.000	0.000	0.000
255	A	306	TRP	0	0.091	0.027	48.315	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	307	LYS	1	0.895	0.957	54.470	0.021	0.021	0.000	0.000	0.000	0.000
257	A	308	GLN	0	-0.067	-0.050	56.402	0.000	0.000	0.000	0.000	0.000	0.000
258	A	309	LEU	0	0.048	0.047	52.408	0.000	0.000	0.000	0.000	0.000	0.000
259	A	310	PRO	0	-0.031	-0.015	56.111	0.000	0.000	0.000	0.000	0.000	0.000
260	A	311	ALA	0	0.048	0.020	51.477	0.000	0.000	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.021	0.022	51.630	0.000	0.000	0.000	0.000	0.000	0.000
262	A	313	LYS	1	0.862	0.946	53.580	0.026	0.026	0.000	0.000	0.000	0.000
263	A	314	ALA	0	-0.064	-0.026	54.861	0.001	0.001	0.000	0.000	0.000	0.000
264	A	315	GLY	0	0.018	0.014	52.593	0.000	0.000	0.000	0.000	0.000	0.000
265	A	316	GLN	0	-0.078	-0.038	49.977	0.000	0.000	0.000	0.000	0.000	0.000
266	A	317	VAL	0	0.027	0.002	46.579	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	318	ILE	0	-0.007	0.011	41.511	0.001	0.001	0.000	0.000	0.000	0.000
268	A	319	ALA	0	0.012	0.002	39.343	0.000	0.000	0.000	0.000	0.000	0.000
269	A	320	ARG	1	0.821	0.878	35.422	0.074	0.074	0.000	0.000	0.000	0.000
270	A	321	SER	0	0.003	-0.027	33.221	0.002	0.002	0.000	0.000	0.000	0.000
271	A	322	PRO	0	-0.092	-0.047	33.840	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	323	GLU	-1	-0.796	-0.871	29.572	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	324	PRO	0	-0.018	-0.011	28.880	0.001	0.001	0.000	0.000	0.000	0.000
274	A	325	ILE	0	0.031	0.034	25.474	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	326	LEU	0	-0.033	-0.022	23.131	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	327	SER	0	-0.019	-0.031	22.777	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	328	TYR	0	0.018	-0.005	22.508	0.005	0.005	0.000	0.000	0.000	0.000
278	A	329	ASP	-1	-0.945	-0.957	26.019	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	330	LYS	1	0.865	0.897	27.321	0.097	0.097	0.000	0.000	0.000	0.000
280	A	331	CYS	0	-0.040	0.002	28.052	0.004	0.004	0.000	0.000	0.000	0.000
281	A	332	THR	0	-0.025	-0.023	30.070	0.003	0.003	0.000	0.000	0.000	0.000
282	A	333	PRO	0	0.023	0.009	32.100	0.005	0.005	0.000	0.000	0.000	0.000
283	A	334	LEU	0	0.009	0.026	32.093	0.004	0.004	0.000	0.000	0.000	0.000
284	A	335	LEU	0	-0.064	-0.028	32.857	0.003	0.003	0.000	0.000	0.000	0.000
285	A	336	ASP	-1	-0.840	-0.925	36.489	-0.070	-0.070	0.000	0.000	0.000	0.000
286	A	337	ASN	0	0.019	0.007	38.288	0.005	0.005	0.000	0.000	0.000	0.000
287	A	338	LEU	0	-0.002	-0.002	39.625	0.004	0.004	0.000	0.000	0.000	0.000
288	A	339	ALA	0	-0.013	-0.015	40.603	0.003	0.003	0.000	0.000	0.000	0.000
289	A	340	GLU	-1	-0.934	-0.955	42.409	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	341	ALA	0	0.004	0.008	44.247	0.003	0.003	0.000	0.000	0.000	0.000
291	A	342	ILE	0	-0.015	-0.014	43.840	0.003	0.003	0.000	0.000	0.000	0.000
292	A	343	GLU	-1	-0.813	-0.896	44.265	-0.054	-0.054	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.076	-0.054	47.780	0.004	0.004	0.000	0.000	0.000	0.000
294	A	345	ALA	0	-0.029	0.025	49.992	0.002	0.002	0.000	0.000	0.000	0.000
295	A	346	LYS	1	0.931	0.963	51.708	0.032	0.032	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.968	0.990	54.591	0.037	0.037	0.000	0.000	0.000	0.000
297	A	348	VAL	0	-0.066	-0.044	54.982	0.002	0.002	0.000	0.000	0.000	0.000
298	A	349	GLY	0	-0.013	0.008	55.502	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:PRO)