FMO DATABASE

FMODB ID: 437MN

Calculation Name: 4LQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQ8

Chain ID: A

ChEMBL ID:

UniProt ID: B0BXR4

Base Structure: X-ray

Registration Date: 2023-06-20

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4225854.84922
FMO2-HF: Nuclear repulsion	4111285.343508
FMO2-HF: Total energy	-114569.505712
FMO2-MP2: Total energy	-114907.209674

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:49:GLU)

Summations of interaction energy for fragment #1(A:49:GLU)

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.
15.712	18.036	23.899	-12.997	-13.224	0.078

Interaction energy analysis for fragmet #1(A:49:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.939

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	51	ASP	-1	-0.809	-0.909	2.774	61.681	64.523	0.455	-1.460	-1.836	-0.007
4	A	52	ASP	-1	-0.692	-0.777	5.525	27.470	27.470	0.000	0.000	0.000	0.000
5	A	53	GLY	0	-0.015	-0.005	9.051	0.192	0.192	0.000	0.000	0.000	0.000
6	A	54	PHE	0	-0.046	-0.029	12.068	-0.798	-0.798	0.000	0.000	0.000	0.000
7	A	55	ILE	0	0.013	0.011	15.813	0.132	0.132	0.000	0.000	0.000	0.000
8	A	56	VAL	0	-0.012	-0.010	19.307	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	57	THR	0	-0.017	0.000	22.620	0.051	0.051	0.000	0.000	0.000	0.000
10	A	58	SER	0	-0.061	-0.051	26.149	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	74	ASN	0	-0.033	-0.035	38.322	0.061	0.061	0.000	0.000	0.000	0.000
12	A	75	ILE	0	0.016	0.013	32.595	0.130	0.130	0.000	0.000	0.000	0.000
13	A	76	SER	0	-0.018	-0.015	32.823	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	77	PRO	0	0.008	0.001	27.810	0.123	0.123	0.000	0.000	0.000	0.000
15	A	78	ASP	-1	-0.833	-0.895	27.931	9.975	9.975	0.000	0.000	0.000	0.000
16	A	79	SER	0	-0.022	-0.016	30.370	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	80	GLN	0	0.002	-0.007	33.284	0.049	0.049	0.000	0.000	0.000	0.000
18	A	81	THR	0	-0.013	-0.009	33.362	-0.191	-0.191	0.000	0.000	0.000	0.000
19	A	82	SER	0	-0.020	-0.018	28.417	0.190	0.190	0.000	0.000	0.000	0.000
20	A	83	ASP	-1	-0.771	-0.859	25.317	11.999	11.999	0.000	0.000	0.000	0.000
21	A	84	PRO	0	0.019	-0.012	24.951	0.098	0.098	0.000	0.000	0.000	0.000
22	A	85	ILE	0	-0.037	0.002	19.967	0.367	0.367	0.000	0.000	0.000	0.000
23	A	86	THR	0	0.001	-0.034	22.387	0.514	0.514	0.000	0.000	0.000	0.000
24	A	87	LYS	1	0.796	0.910	24.500	-10.013	-10.013	0.000	0.000	0.000	0.000
25	A	88	ALA	0	0.039	0.021	21.702	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	89	VAL	0	0.013	0.026	19.203	0.203	0.203	0.000	0.000	0.000	0.000
27	A	90	ARG	1	0.841	0.901	21.843	-10.778	-10.778	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.935	-0.981	25.240	10.312	10.312	0.000	0.000	0.000	0.000
29	A	92	THR	0	-0.094	-0.071	20.508	0.166	0.166	0.000	0.000	0.000	0.000
30	A	93	ILE	0	-0.043	-0.007	17.321	0.468	0.468	0.000	0.000	0.000	0.000
31	A	94	ILE	0	0.009	0.006	21.467	-0.340	-0.340	0.000	0.000	0.000	0.000
32	A	95	GLN	0	-0.076	-0.060	24.558	-0.358	-0.358	0.000	0.000	0.000	0.000
33	A	96	PRO	0	0.048	0.025	23.219	-0.212	-0.212	0.000	0.000	0.000	0.000
34	A	97	GLN	0	-0.078	-0.062	20.448	-0.456	-0.456	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.826	0.921	24.848	-10.499	-10.499	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.821	-0.898	28.144	9.910	9.910	0.000	0.000	0.000	0.000
37	A	100	ASN	0	-0.074	-0.063	25.462	-0.318	-0.318	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.002	0.005	27.921	-0.185	-0.185	0.000	0.000	0.000	0.000
39	A	102	ILE	0	0.019	0.012	29.314	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	103	GLU	-1	-0.832	-0.929	31.313	8.411	8.411	0.000	0.000	0.000	0.000
41	A	104	GLN	0	-0.120	-0.057	29.949	0.040	0.040	0.000	0.000	0.000	0.000
42	A	105	ILE	0	0.024	0.006	32.072	-0.248	-0.248	0.000	0.000	0.000	0.000
43	A	106	LEU	0	-0.022	-0.010	34.930	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.793	0.908	31.801	-9.521	-9.521	0.000	0.000	0.000	0.000
45	A	108	ASP	-1	-0.811	-0.916	34.191	8.806	8.806	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.016	-0.003	37.169	-0.215	-0.215	0.000	0.000	0.000	0.000
47	A	110	ALA	0	-0.036	-0.013	39.876	-0.262	-0.262	0.000	0.000	0.000	0.000
48	A	111	ALA	0	-0.026	-0.007	39.502	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	112	LEU	0	-0.029	0.006	41.443	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	113	THR	0	-0.004	-0.011	43.671	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	114	ASP	-1	-0.871	-0.930	47.025	6.327	6.327	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.870	0.898	44.156	-6.720	-6.720	0.000	0.000	0.000	0.000
53	A	116	ASP	-1	-0.882	-0.921	48.446	6.018	6.018	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.021	-0.014	45.046	0.069	0.069	0.000	0.000	0.000	0.000
55	A	118	ALA	0	-0.020	-0.009	44.018	0.140	0.140	0.000	0.000	0.000	0.000
56	A	119	GLU	-1	-0.890	-0.949	44.199	6.887	6.887	0.000	0.000	0.000	0.000
57	A	120	GLN	0	-0.089	-0.046	46.328	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.802	0.879	40.635	-7.346	-7.346	0.000	0.000	0.000	0.000
59	A	122	ARG	1	0.856	0.919	40.958	-7.097	-7.097	0.000	0.000	0.000	0.000
60	A	123	LYS	1	0.811	0.892	42.435	-6.448	-6.448	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.827	-0.890	42.853	7.181	7.181	0.000	0.000	0.000	0.000
62	A	125	ILE	0	0.008	0.010	37.456	0.087	0.087	0.000	0.000	0.000	0.000
63	A	126	GLU	-1	-0.773	-0.877	39.631	7.835	7.835	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.848	-0.922	41.468	6.602	6.602	0.000	0.000	0.000	0.000
65	A	128	GLU	-1	-0.885	-0.928	38.797	7.952	7.952	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.844	0.915	36.050	-8.190	-8.190	0.000	0.000	0.000	0.000
67	A	130	GLU	-1	-0.955	-0.961	38.701	7.441	7.441	0.000	0.000	0.000	0.000
68	A	131	LYS	1	0.830	0.924	41.034	-7.219	-7.219	0.000	0.000	0.000	0.000
69	A	132	ASP	-1	-0.791	-0.878	36.102	8.695	8.695	0.000	0.000	0.000	0.000
70	A	133	LYS	1	0.973	0.998	30.579	-9.673	-9.673	0.000	0.000	0.000	0.000
71	A	134	THR	0	-0.077	-0.045	31.968	0.310	0.310	0.000	0.000	0.000	0.000
72	A	135	LEU	0	-0.001	0.001	32.853	0.243	0.243	0.000	0.000	0.000	0.000
73	A	136	SER	0	0.036	0.020	34.573	0.093	0.093	0.000	0.000	0.000	0.000
74	A	137	THR	0	-0.029	-0.041	35.577	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	138	PHE	0	-0.032	-0.027	34.961	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	139	PHE	0	0.024	-0.011	31.479	0.057	0.057	0.000	0.000	0.000	0.000
77	A	140	GLY	0	0.014	0.032	34.393	0.152	0.152	0.000	0.000	0.000	0.000
78	A	141	ASN	0	-0.013	-0.005	36.443	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	142	PRO	0	-0.023	-0.018	37.996	0.141	0.141	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.016	-0.017	39.072	0.077	0.077	0.000	0.000	0.000	0.000
81	A	144	ASN	0	0.011	0.003	37.432	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	145	ARG	1	0.956	0.992	33.865	-8.760	-8.760	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.810	-0.884	34.981	8.057	8.057	0.000	0.000	0.000	0.000
84	A	147	PHE	0	0.055	0.015	36.493	0.076	0.076	0.000	0.000	0.000	0.000
85	A	148	ILE	0	0.003	0.005	31.086	0.195	0.195	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.846	-0.934	30.950	10.222	10.222	0.000	0.000	0.000	0.000
87	A	150	LYS	1	0.827	0.901	31.410	-7.808	-7.808	0.000	0.000	0.000	0.000
88	A	151	ALA	0	0.005	0.019	31.197	0.020	0.020	0.000	0.000	0.000	0.000
89	A	152	LEU	0	-0.036	-0.034	26.200	0.334	0.334	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.889	-0.926	26.843	9.867	9.867	0.000	0.000	0.000	0.000
91	A	154	LYS	1	0.787	0.904	28.280	-9.125	-9.125	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.061	0.024	25.249	0.327	0.327	0.000	0.000	0.000	0.000
93	A	156	GLU	-1	-0.815	-0.913	24.734	10.429	10.429	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.020	0.020	25.691	0.036	0.036	0.000	0.000	0.000	0.000
95	A	158	LYS	1	0.898	0.943	18.330	-15.209	-15.209	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.920	0.941	20.911	-12.041	-12.041	0.000	0.000	0.000	0.000
97	A	160	LYS	1	0.813	0.914	21.494	-10.600	-10.600	0.000	0.000	0.000	0.000
98	A	161	LEU	0	0.057	0.041	21.152	0.366	0.366	0.000	0.000	0.000	0.000
99	A	162	GLU	-1	-0.776	-0.885	16.577	16.703	16.703	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.075	-0.052	16.272	0.651	0.651	0.000	0.000	0.000	0.000
101	A	164	ILE	0	0.012	-0.011	17.522	0.364	0.364	0.000	0.000	0.000	0.000
102	A	165	GLU	-1	-0.708	-0.837	16.089	15.826	15.826	0.000	0.000	0.000	0.000
103	A	166	ILE	0	-0.005	-0.003	11.521	0.644	0.644	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.049	-0.021	13.507	0.671	0.671	0.000	0.000	0.000	0.000
105	A	168	GLY	0	0.051	0.027	16.038	0.014	0.014	0.000	0.000	0.000	0.000
106	A	169	TYR	0	0.034	-0.016	12.859	0.410	0.410	0.000	0.000	0.000	0.000
107	A	170	LYS	1	0.786	0.901	9.646	-22.018	-22.018	0.000	0.000	0.000	0.000
108	A	171	ASN	0	0.018	0.003	13.090	0.262	0.262	0.000	0.000	0.000	0.000
109	A	172	VAL	0	0.014	0.033	16.509	-0.511	-0.511	0.000	0.000	0.000	0.000
110	A	173	HIS	0	-0.002	-0.001	12.624	-0.353	-0.353	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.033	-0.029	13.075	0.554	0.554	0.000	0.000	0.000	0.000
112	A	175	THR	0	-0.061	-0.027	15.438	-0.673	-0.673	0.000	0.000	0.000	0.000
113	A	176	PHE	0	0.020	0.012	17.963	-0.664	-0.664	0.000	0.000	0.000	0.000
114	A	177	SER	0	0.025	0.037	13.601	0.073	0.073	0.000	0.000	0.000	0.000
115	A	178	ALA	0	-0.002	-0.003	16.309	-0.857	-0.857	0.000	0.000	0.000	0.000
116	A	179	ALA	0	-0.067	-0.032	13.629	-0.543	-0.543	0.000	0.000	0.000	0.000
117	A	180	SER	0	-0.055	-0.042	15.580	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	181	GLY	0	-0.020	-0.003	17.650	-0.749	-0.749	0.000	0.000	0.000	0.000
119	A	182	TYR	0	0.001	0.006	19.805	-0.733	-0.733	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.002	-0.017	21.109	0.499	0.499	0.000	0.000	0.000	0.000
121	A	184	GLY	0	0.021	0.011	22.326	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	185	GLY	0	-0.001	0.007	19.353	0.252	0.252	0.000	0.000	0.000	0.000
123	A	186	PHE	0	-0.006	-0.019	14.291	0.533	0.533	0.000	0.000	0.000	0.000
124	A	187	LYS	1	0.936	0.972	13.625	-16.009	-16.009	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.030	0.001	9.431	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	189	VAL	0	0.000	0.014	11.002	-1.864	-1.864	0.000	0.000	0.000	0.000
127	A	190	GLN	0	-0.018	-0.006	11.265	2.758	2.758	0.000	0.000	0.000	0.000
128	A	191	TRP	0	-0.039	-0.022	9.802	-2.370	-2.370	0.000	0.000	0.000	0.000
129	A	192	GLU	-1	-0.965	-0.971	12.782	17.911	17.911	0.000	0.000	0.000	0.000
130	A	193	ASN	0	-0.015	-0.021	12.465	0.857	0.857	0.000	0.000	0.000	0.000
131	A	194	HIS	0	0.061	0.033	15.503	-0.826	-0.826	0.000	0.000	0.000	0.000
132	A	195	VAL	0	-0.016	-0.011	19.014	0.124	0.124	0.000	0.000	0.000	0.000
133	A	196	SER	0	-0.053	-0.036	21.648	-0.385	-0.385	0.000	0.000	0.000	0.000
134	A	197	ALA	0	0.002	0.016	20.878	-0.483	-0.483	0.000	0.000	0.000	0.000
135	A	198	SER	0	-0.004	0.005	17.559	0.753	0.753	0.000	0.000	0.000	0.000
136	A	199	ASP	-1	-0.907	-0.957	16.061	17.182	17.182	0.000	0.000	0.000	0.000
137	A	200	LEU	0	0.002	0.012	16.328	0.700	0.700	0.000	0.000	0.000	0.000
138	A	201	ARG	1	0.818	0.897	9.293	-27.935	-27.935	0.000	0.000	0.000	0.000
139	A	202	ALA	0	0.028	0.014	15.415	-0.517	-0.517	0.000	0.000	0.000	0.000
140	A	203	THR	0	-0.014	-0.020	15.358	0.766	0.766	0.000	0.000	0.000	0.000
141	A	204	VAL	0	0.013	0.013	17.468	-0.583	-0.583	0.000	0.000	0.000	0.000
142	A	205	VAL	0	0.000	0.007	18.906	0.047	0.047	0.000	0.000	0.000	0.000
143	A	206	LYS	1	0.886	0.935	21.312	-12.759	-12.759	0.000	0.000	0.000	0.000
144	A	207	ASN	0	0.055	0.021	23.675	0.443	0.443	0.000	0.000	0.000	0.000
145	A	208	ASP	-1	-0.828	-0.889	26.416	11.470	11.470	0.000	0.000	0.000	0.000
146	A	209	ALA	0	-0.047	-0.011	28.026	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	210	GLY	0	-0.010	0.005	26.955	-0.148	-0.148	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.933	-0.965	27.636	10.209	10.209	0.000	0.000	0.000	0.000
149	A	212	GLU	-1	-0.879	-0.935	24.623	12.575	12.575	0.000	0.000	0.000	0.000
150	A	213	LEU	0	0.003	0.003	24.635	-0.364	-0.364	0.000	0.000	0.000	0.000
151	A	214	CYS	0	-0.023	-0.009	22.920	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	215	THR	0	0.005	-0.009	21.121	0.654	0.654	0.000	0.000	0.000	0.000
153	A	216	LEU	0	-0.021	0.001	17.434	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	217	ASN	0	0.022	-0.009	18.303	0.583	0.583	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.799	-0.880	11.329	27.087	27.087	0.000	0.000	0.000	0.000
156	A	219	THR	0	0.009	-0.001	15.981	-0.510	-0.510	0.000	0.000	0.000	0.000
157	A	220	THR	0	0.003	-0.009	11.761	1.089	1.089	0.000	0.000	0.000	0.000
158	A	221	VAL	0	0.020	0.017	14.404	-0.634	-0.634	0.000	0.000	0.000	0.000
159	A	222	LYS	1	0.853	0.907	13.411	-20.265	-20.265	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.028	-0.018	17.020	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	224	LYS	1	0.885	0.946	19.983	-14.496	-14.496	0.000	0.000	0.000	0.000
162	A	225	PRO	0	0.020	0.022	19.762	0.435	0.435	0.000	0.000	0.000	0.000
163	A	226	PHE	0	0.018	0.001	18.972	-0.820	-0.820	0.000	0.000	0.000	0.000
164	A	227	THR	0	-0.022	-0.018	20.648	1.122	1.122	0.000	0.000	0.000	0.000
165	A	228	LEU	0	0.013	0.023	18.200	-0.550	-0.550	0.000	0.000	0.000	0.000
166	A	229	ALA	0	0.002	-0.006	22.363	0.059	0.059	0.000	0.000	0.000	0.000
167	A	230	LYS	1	0.856	0.921	16.513	-16.786	-16.786	0.000	0.000	0.000	0.000
168	A	231	GLN	0	-0.050	-0.035	21.693	-0.270	-0.270	0.000	0.000	0.000	0.000
169	A	232	ASP	-1	-0.862	-0.904	23.547	12.564	12.564	0.000	0.000	0.000	0.000
170	A	233	GLY	0	0.010	0.012	25.195	-0.473	-0.473	0.000	0.000	0.000	0.000
171	A	234	THR	0	-0.110	-0.083	20.861	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	235	GLN	0	-0.018	-0.009	22.145	0.285	0.285	0.000	0.000	0.000	0.000
173	A	236	VAL	0	-0.001	-0.010	16.223	0.501	0.501	0.000	0.000	0.000	0.000
174	A	237	GLN	0	-0.038	-0.010	19.119	0.065	0.065	0.000	0.000	0.000	0.000
175	A	238	ILE	0	-0.014	0.006	15.277	1.340	1.340	0.000	0.000	0.000	0.000
176	A	239	SER	0	0.012	-0.010	14.296	-0.871	-0.871	0.000	0.000	0.000	0.000
177	A	240	SER	0	-0.060	-0.031	11.864	-0.815	-0.815	0.000	0.000	0.000	0.000
178	A	241	TYR	0	-0.021	-0.018	13.005	0.655	0.655	0.000	0.000	0.000	0.000
179	A	242	ARG	1	0.746	0.815	9.182	-29.640	-29.640	0.000	0.000	0.000	0.000
180	A	243	GLU	-1	-0.848	-0.915	13.914	15.197	15.197	0.000	0.000	0.000	0.000
181	A	244	ILE	0	-0.001	-0.008	13.173	0.379	0.379	0.000	0.000	0.000	0.000
182	A	245	ASP	-1	-0.898	-0.936	17.561	12.570	12.570	0.000	0.000	0.000	0.000
183	A	246	PHE	0	-0.003	-0.018	15.878	0.005	0.005	0.000	0.000	0.000	0.000
184	A	247	PRO	0	0.056	0.041	21.569	-0.535	-0.535	0.000	0.000	0.000	0.000
185	A	248	ILE	0	-0.004	0.003	25.011	0.142	0.142	0.000	0.000	0.000	0.000
186	A	249	LYS	1	0.811	0.871	27.426	-9.767	-9.767	0.000	0.000	0.000	0.000
187	A	250	LEU	0	-0.017	-0.007	25.206	0.209	0.209	0.000	0.000	0.000	0.000
188	A	251	ASP	-1	-0.924	-0.973	29.809	9.655	9.655	0.000	0.000	0.000	0.000
189	A	252	GLN	0	-0.034	-0.010	27.112	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	253	ALA	0	-0.018	0.002	28.985	-0.360	-0.360	0.000	0.000	0.000	0.000
191	A	254	ASP	-1	-0.858	-0.926	30.413	9.405	9.405	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.008	0.001	28.497	0.207	0.207	0.000	0.000	0.000	0.000
193	A	256	SER	0	-0.029	-0.026	26.443	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	257	MET	0	-0.023	-0.019	21.082	0.357	0.357	0.000	0.000	0.000	0.000
195	A	258	HIS	0	-0.031	-0.016	19.528	0.213	0.213	0.000	0.000	0.000	0.000
196	A	259	LEU	0	-0.008	-0.006	16.280	0.784	0.784	0.000	0.000	0.000	0.000
197	A	260	SER	0	-0.009	-0.019	12.593	-1.077	-1.077	0.000	0.000	0.000	0.000
198	A	261	MET	0	-0.011	0.009	11.070	2.432	2.432	0.000	0.000	0.000	0.000
199	A	262	VAL	0	-0.028	-0.017	5.469	-0.958	-0.958	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.018	0.011	8.825	-0.169	-0.169	0.000	0.000	0.000	0.000
201	A	264	LEU	0	-0.040	-0.017	6.956	4.877	4.877	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.854	0.922	5.631	-43.905	-43.905	0.000	0.000	0.000	0.000
203	A	266	ALA	0	0.050	0.026	9.610	0.066	0.066	0.000	0.000	0.000	0.000
204	A	267	ASP	-1	-0.803	-0.880	8.689	34.211	34.211	0.000	0.000	0.000	0.000
205	A	268	GLY	0	0.004	0.005	9.992	-0.132	-0.132	0.000	0.000	0.000	0.000
206	A	269	THR	0	-0.068	-0.048	4.616	3.845	4.043	-0.001	-0.011	-0.186	0.000
207	A	270	LYS	1	0.832	0.890	1.666	-113.400	-119.202	20.201	-7.886	-6.512	0.094
208	A	271	PRO	0	0.011	0.026	3.365	0.604	1.836	0.067	-0.417	-0.882	-0.003
209	A	272	SER	0	0.025	0.001	2.159	4.253	6.189	2.933	-2.713	-2.156	-0.013
210	A	273	LYS	1	0.927	0.929	2.972	-51.826	-50.026	0.245	-0.500	-1.544	0.007
211	A	274	ASP	-1	-0.873	-0.931	4.830	21.832	21.950	-0.001	-0.010	-0.108	0.000
212	A	275	LYS	1	0.857	0.933	6.670	-26.012	-26.012	0.000	0.000	0.000	0.000
213	A	276	ALA	0	-0.019	0.008	6.086	-0.171	-0.171	0.000	0.000	0.000	0.000
214	A	277	VAL	0	-0.002	0.004	7.969	-2.327	-2.327	0.000	0.000	0.000	0.000
215	A	278	TYR	0	-0.052	-0.040	7.986	1.946	1.946	0.000	0.000	0.000	0.000
216	A	279	PHE	0	0.027	0.015	12.250	-1.395	-1.395	0.000	0.000	0.000	0.000
217	A	280	THR	0	-0.034	-0.012	14.439	0.733	0.733	0.000	0.000	0.000	0.000
218	A	281	ALA	0	0.016	0.006	16.937	-0.762	-0.762	0.000	0.000	0.000	0.000
219	A	282	HIS	0	0.007	0.002	19.106	0.755	0.755	0.000	0.000	0.000	0.000
220	A	283	TYR	0	-0.016	-0.032	21.388	-0.369	-0.369	0.000	0.000	0.000	0.000
221	A	284	GLU	-1	-0.737	-0.857	25.321	11.038	11.038	0.000	0.000	0.000	0.000
222	A	285	GLU	-1	-0.817	-0.886	28.107	10.006	10.006	0.000	0.000	0.000	0.000
223	A	286	GLY	0	0.033	0.028	31.335	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	287	PRO	0	-0.068	-0.055	33.875	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	288	ASN	0	-0.040	-0.020	34.944	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	289	GLY	0	0.029	0.035	34.578	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	290	LYS	1	0.811	0.890	31.631	-9.051	-9.051	0.000	0.000	0.000	0.000
228	A	291	PRO	0	0.017	0.018	26.734	-0.118	-0.118	0.000	0.000	0.000	0.000
229	A	292	GLN	0	-0.018	-0.011	28.839	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	293	LEU	0	0.009	-0.001	23.732	0.118	0.118	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.820	0.915	26.793	-10.299	-10.299	0.000	0.000	0.000	0.000
232	A	295	GLU	-1	-0.713	-0.812	24.235	10.989	10.989	0.000	0.000	0.000	0.000
233	A	296	ILE	0	0.026	0.010	21.191	0.477	0.477	0.000	0.000	0.000	0.000
234	A	297	SER	0	-0.017	-0.003	18.636	-0.236	-0.236	0.000	0.000	0.000	0.000
235	A	298	SER	0	0.032	0.003	17.050	0.514	0.514	0.000	0.000	0.000	0.000
236	A	299	PRO	0	-0.012	0.007	14.799	-0.847	-0.847	0.000	0.000	0.000	0.000
237	A	300	LYS	1	0.846	0.964	18.034	-13.966	-13.966	0.000	0.000	0.000	0.000
238	A	301	PRO	0	0.023	-0.002	21.475	0.143	0.143	0.000	0.000	0.000	0.000
239	A	302	LEU	0	-0.064	-0.013	18.601	0.568	0.568	0.000	0.000	0.000	0.000
240	A	303	LYS	1	0.821	0.898	20.624	-13.015	-13.015	0.000	0.000	0.000	0.000
241	A	304	PHE	0	0.001	0.001	21.031	0.573	0.573	0.000	0.000	0.000	0.000
242	A	305	ALA	0	0.017	0.013	21.004	-0.500	-0.500	0.000	0.000	0.000	0.000
243	A	306	GLY	0	0.051	0.032	23.063	-0.106	-0.106	0.000	0.000	0.000	0.000
244	A	307	THR	0	-0.031	-0.043	26.772	0.186	0.186	0.000	0.000	0.000	0.000
245	A	308	GLY	0	0.009	0.017	28.742	-0.227	-0.227	0.000	0.000	0.000	0.000
246	A	309	ASP	-1	-0.877	-0.954	27.114	11.067	11.067	0.000	0.000	0.000	0.000
247	A	310	ASP	-1	-0.849	-0.924	24.352	12.625	12.625	0.000	0.000	0.000	0.000
248	A	311	ALA	0	-0.019	0.013	23.104	0.592	0.592	0.000	0.000	0.000	0.000
249	A	312	ILE	0	-0.008	-0.005	16.662	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	313	ALA	0	0.023	0.021	17.778	-0.426	-0.426	0.000	0.000	0.000	0.000
251	A	314	TYR	0	-0.029	-0.031	16.570	1.295	1.295	0.000	0.000	0.000	0.000
252	A	315	ILE	0	0.008	0.002	13.229	-0.851	-0.851	0.000	0.000	0.000	0.000
253	A	316	GLU	-1	-0.807	-0.901	15.777	15.886	15.886	0.000	0.000	0.000	0.000
254	A	317	HIS	0	-0.066	-0.045	13.276	0.189	0.189	0.000	0.000	0.000	0.000
255	A	318	GLY	0	0.021	0.017	13.781	1.415	1.415	0.000	0.000	0.000	0.000
256	A	319	GLY	0	-0.006	-0.002	14.863	0.753	0.753	0.000	0.000	0.000	0.000
257	A	320	GLU	-1	-0.888	-0.928	12.403	20.872	20.872	0.000	0.000	0.000	0.000
258	A	321	ILE	0	0.044	0.020	13.910	-0.494	-0.494	0.000	0.000	0.000	0.000
259	A	322	TYR	0	-0.061	-0.037	8.796	2.656	2.656	0.000	0.000	0.000	0.000
260	A	323	THR	0	0.017	0.011	12.422	-1.677	-1.677	0.000	0.000	0.000	0.000
261	A	324	LEU	0	-0.007	-0.016	12.180	1.915	1.915	0.000	0.000	0.000	0.000
262	A	325	ALA	0	0.024	0.022	12.794	-0.829	-0.829	0.000	0.000	0.000	0.000
263	A	326	VAL	0	-0.025	-0.019	14.692	-0.660	-0.660	0.000	0.000	0.000	0.000
264	A	327	THR	0	0.039	0.009	18.502	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	328	ARG	1	0.892	0.955	21.440	-11.392	-11.392	0.000	0.000	0.000	0.000
266	A	329	GLY	0	0.046	0.011	24.421	-0.269	-0.269	0.000	0.000	0.000	0.000
267	A	330	LYS	1	0.774	0.911	21.599	-13.106	-13.106	0.000	0.000	0.000	0.000
268	A	331	TYR	0	-0.014	-0.029	21.223	0.064	0.064	0.000	0.000	0.000	0.000
269	A	332	LYS	1	0.811	0.893	23.727	-11.706	-11.706	0.000	0.000	0.000	0.000
270	A	333	GLU	-1	-0.862	-0.925	26.604	11.246	11.246	0.000	0.000	0.000	0.000
271	A	334	MET	0	-0.024	-0.004	20.993	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	335	MET	0	-0.013	0.010	25.617	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	336	LYS	1	0.829	0.918	27.551	-9.526	-9.526	0.000	0.000	0.000	0.000
274	A	337	GLU	-1	-0.742	-0.853	28.397	9.553	9.553	0.000	0.000	0.000	0.000
275	A	338	VAL	0	-0.002	0.006	25.745	-0.246	-0.246	0.000	0.000	0.000	0.000
276	A	339	GLU	-1	-0.880	-0.938	29.157	9.448	9.448	0.000	0.000	0.000	0.000
277	A	340	LEU	0	-0.081	-0.035	32.255	-0.376	-0.376	0.000	0.000	0.000	0.000
278	A	341	ASN	0	-0.093	-0.048	29.991	-0.622	-0.622	0.000	0.000	0.000	0.000
279	A	342	GLN	0	-0.101	-0.051	32.674	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	343	GLY	0	0.021	0.019	29.357	0.019	0.019	0.000	0.000	0.000	0.000
281	A	344	GLN	0	-0.039	-0.043	28.403	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	345	SER	0	-0.019	-0.043	25.400	0.213	0.213	0.000	0.000	0.000	0.000
283	A	346	VAL	0	-0.020	-0.007	26.457	-0.412	-0.412	0.000	0.000	0.000	0.000
284	A	347	ASP	-1	-0.763	-0.852	26.225	11.741	11.741	0.000	0.000	0.000	0.000
285	A	348	LEU	0	0.002	-0.007	25.417	0.506	0.506	0.000	0.000	0.000	0.000
286	A	349	SER	0	-0.010	-0.021	24.588	0.468	0.468	0.000	0.000	0.000	0.000
287	A	350	GLN	0	0.011	0.009	25.456	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	351	ALA	0	-0.059	-0.028	25.480	0.504	0.504	0.000	0.000	0.000	0.000
289	A	352	GLU	-1	-0.829	-0.906	24.443	11.288	11.288	0.000	0.000	0.000	0.000
290	A	353	ASP	-1	-0.911	-0.960	26.598	10.785	10.785	0.000	0.000	0.000	0.000
291	A	354	ILE	0	-0.075	-0.039	23.335	0.578	0.578	0.000	0.000	0.000	0.000
292	A	355	ILE	0	-0.012	0.008	25.586	-0.502	-0.502	0.000	0.000	0.000	0.000
293	A	356	ILE	0	-0.006	-0.008	25.120	0.566	0.566	0.000	0.000	0.000	0.000
294	A	357	GLY	0	-0.004	-0.003	24.663	-0.558	-0.558	0.000	0.000	0.000	0.000
295	A	358	GLN	0	0.004	-0.016	23.100	0.204	0.204	0.000	0.000	0.000	0.000
296	A	359	GLY	0	-0.008	0.020	24.712	0.029	0.029	0.000	0.000	0.000	0.000
297	A	360	GLN	0	-0.021	-0.010	24.844	0.347	0.347	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:GLU)