FMO DATABASE

FMODB ID: K3N13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4220685.964937
FMO2-HF: Nuclear repulsion	4106117.025002
FMO2-HF: Total energy	-114568.939935
FMO2-MP2: Total energy	-114906.628341

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.
16.74	19.799	21.975	-12.339	-12.693	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 : -0.899 / q_NPA : -0.943

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	-0.818	-0.915	3.002	60.592	63.330	0.174	-1.326	-1.586	-0.003
4	A	52	ASP	-1	-0.686	-0.781	5.720	28.114	28.114	0.000	0.000	0.000	0.000
5	A	53	GLY	0	0.000	-0.006	9.111	0.501	0.501	0.000	0.000	0.000	0.000
6	A	54	PHE	0	-0.051	-0.029	12.040	-0.909	-0.909	0.000	0.000	0.000	0.000
7	A	55	ILE	0	0.018	0.017	15.779	0.141	0.141	0.000	0.000	0.000	0.000
8	A	56	VAL	0	-0.006	-0.004	19.191	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	57	THR	0	0.011	0.012	22.393	0.056	0.056	0.000	0.000	0.000	0.000
10	A	58	SER	0	-0.015	0.007	25.849	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	74	ASN	0	-0.030	-0.034	37.834	0.067	0.067	0.000	0.000	0.000	0.000
12	A	75	ILE	0	0.020	0.020	32.000	0.118	0.118	0.000	0.000	0.000	0.000
13	A	76	SER	0	-0.024	-0.022	32.349	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	77	PRO	0	0.006	0.009	27.683	0.142	0.142	0.000	0.000	0.000	0.000
15	A	78	ASP	-1	-0.821	-0.906	27.896	10.108	10.108	0.000	0.000	0.000	0.000
16	A	79	SER	0	-0.057	-0.019	30.177	-0.306	-0.306	0.000	0.000	0.000	0.000
17	A	80	GLN	0	0.024	0.002	33.195	0.020	0.020	0.000	0.000	0.000	0.000
18	A	81	THR	0	-0.025	-0.021	33.934	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	82	SER	0	-0.025	-0.007	28.487	0.251	0.251	0.000	0.000	0.000	0.000
20	A	83	ASP	-1	-0.741	-0.851	25.264	12.066	12.066	0.000	0.000	0.000	0.000
21	A	84	PRO	0	0.000	-0.031	24.830	0.099	0.099	0.000	0.000	0.000	0.000
22	A	85	ILE	0	-0.038	0.004	20.012	0.370	0.370	0.000	0.000	0.000	0.000
23	A	86	THR	0	0.002	-0.034	22.463	0.504	0.504	0.000	0.000	0.000	0.000
24	A	87	LYS	1	0.797	0.910	24.410	-9.991	-9.991	0.000	0.000	0.000	0.000
25	A	88	ALA	0	0.050	0.028	21.600	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	89	VAL	0	0.014	0.024	19.150	0.236	0.236	0.000	0.000	0.000	0.000
27	A	90	ARG	1	0.841	0.906	21.636	-10.858	-10.858	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.937	-0.978	25.007	10.590	10.590	0.000	0.000	0.000	0.000
29	A	92	THR	0	-0.082	-0.059	19.994	0.157	0.157	0.000	0.000	0.000	0.000
30	A	93	ILE	0	-0.049	-0.013	17.042	0.324	0.324	0.000	0.000	0.000	0.000
31	A	94	ILE	0	0.006	0.000	21.149	-0.326	-0.326	0.000	0.000	0.000	0.000
32	A	95	GLN	0	-0.084	-0.062	24.303	-0.328	-0.328	0.000	0.000	0.000	0.000
33	A	96	PRO	0	0.054	0.024	23.308	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	97	GLN	0	-0.069	-0.048	20.239	-0.539	-0.539	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.829	0.915	24.641	-10.515	-10.515	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.835	-0.904	28.122	9.816	9.816	0.000	0.000	0.000	0.000
37	A	100	ASN	0	-0.081	-0.065	25.286	-0.313	-0.313	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.002	0.003	27.850	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	102	ILE	0	0.033	0.010	29.269	-0.294	-0.294	0.000	0.000	0.000	0.000
40	A	103	GLU	-1	-0.909	-0.952	30.901	8.517	8.517	0.000	0.000	0.000	0.000
41	A	104	GLN	0	-0.100	-0.047	30.077	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	105	ILE	0	0.027	0.013	32.201	-0.237	-0.237	0.000	0.000	0.000	0.000
43	A	106	LEU	0	-0.022	-0.014	34.941	-0.312	-0.312	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.815	0.899	31.794	-9.468	-9.468	0.000	0.000	0.000	0.000
45	A	108	ASP	-1	-0.779	-0.880	34.616	8.816	8.816	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.024	0.002	37.315	-0.208	-0.208	0.000	0.000	0.000	0.000
47	A	110	ALA	0	-0.024	-0.004	40.145	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	111	ALA	0	-0.030	-0.012	39.843	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	112	LEU	0	-0.013	0.014	41.613	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	113	THR	0	-0.009	-0.018	43.797	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	114	ASP	-1	-0.864	-0.919	47.024	6.271	6.271	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.860	0.887	44.334	-6.681	-6.681	0.000	0.000	0.000	0.000
53	A	116	ASP	-1	-0.877	-0.921	48.685	5.976	5.976	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.023	-0.012	44.812	0.075	0.075	0.000	0.000	0.000	0.000
55	A	118	ALA	0	-0.054	-0.032	44.008	0.132	0.132	0.000	0.000	0.000	0.000
56	A	119	GLU	-1	-0.924	-0.965	44.306	6.792	6.792	0.000	0.000	0.000	0.000
57	A	120	GLN	0	-0.075	-0.038	46.576	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.814	0.885	40.364	-7.389	-7.389	0.000	0.000	0.000	0.000
59	A	122	ARG	1	0.904	0.946	40.408	-7.181	-7.181	0.000	0.000	0.000	0.000
60	A	123	LYS	1	0.840	0.911	42.480	-6.402	-6.402	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.840	-0.896	42.982	7.129	7.129	0.000	0.000	0.000	0.000
62	A	125	ILE	0	-0.008	-0.003	37.517	0.093	0.093	0.000	0.000	0.000	0.000
63	A	126	GLU	-1	-0.789	-0.885	39.825	7.851	7.851	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.836	-0.907	41.558	6.569	6.569	0.000	0.000	0.000	0.000
65	A	128	GLU	-1	-0.859	-0.933	38.929	7.961	7.961	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.874	0.924	36.004	-8.125	-8.125	0.000	0.000	0.000	0.000
67	A	130	GLU	-1	-0.957	-0.963	38.632	7.412	7.412	0.000	0.000	0.000	0.000
68	A	131	LYS	1	0.829	0.933	41.434	-7.129	-7.129	0.000	0.000	0.000	0.000
69	A	132	ASP	-1	-0.793	-0.881	36.295	8.661	8.661	0.000	0.000	0.000	0.000
70	A	133	LYS	1	0.989	1.003	30.641	-9.604	-9.604	0.000	0.000	0.000	0.000
71	A	134	THR	0	-0.090	-0.055	32.174	0.296	0.296	0.000	0.000	0.000	0.000
72	A	135	LEU	0	-0.019	-0.007	32.910	0.240	0.240	0.000	0.000	0.000	0.000
73	A	136	SER	0	0.039	0.022	34.671	0.119	0.119	0.000	0.000	0.000	0.000
74	A	137	THR	0	-0.042	-0.039	35.675	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	138	PHE	0	-0.014	-0.018	34.590	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	139	PHE	0	0.012	-0.015	31.325	0.056	0.056	0.000	0.000	0.000	0.000
77	A	140	GLY	0	0.013	0.031	34.547	0.139	0.139	0.000	0.000	0.000	0.000
78	A	141	ASN	0	-0.012	0.006	36.493	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	142	PRO	0	-0.015	-0.023	38.112	0.138	0.138	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.012	-0.009	39.184	0.048	0.048	0.000	0.000	0.000	0.000
81	A	144	ASN	0	0.004	-0.005	37.142	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	145	ARG	1	0.963	0.995	34.079	-8.698	-8.698	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.835	-0.902	34.924	7.937	7.937	0.000	0.000	0.000	0.000
84	A	147	PHE	0	0.020	0.005	36.114	0.111	0.111	0.000	0.000	0.000	0.000
85	A	148	ILE	0	-0.005	-0.006	30.874	0.196	0.196	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.859	-0.951	31.271	10.103	10.103	0.000	0.000	0.000	0.000
87	A	150	LYS	1	0.884	0.934	31.524	-7.839	-7.839	0.000	0.000	0.000	0.000
88	A	151	ALA	0	-0.007	0.006	31.306	0.101	0.101	0.000	0.000	0.000	0.000
89	A	152	LEU	0	-0.041	-0.038	26.112	0.315	0.315	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.940	-0.945	26.835	9.914	9.914	0.000	0.000	0.000	0.000
91	A	154	LYS	1	0.806	0.896	28.862	-9.251	-9.251	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.068	0.022	25.301	0.358	0.358	0.000	0.000	0.000	0.000
93	A	156	GLU	-1	-0.848	-0.930	24.725	10.391	10.391	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.049	-0.006	25.668	0.191	0.191	0.000	0.000	0.000	0.000
95	A	158	LYS	1	0.917	0.938	18.436	-14.989	-14.989	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.971	0.986	20.777	-11.692	-11.692	0.000	0.000	0.000	0.000
97	A	160	LYS	1	0.819	0.909	20.479	-10.390	-10.390	0.000	0.000	0.000	0.000
98	A	161	LEU	0	0.037	0.025	21.129	0.274	0.274	0.000	0.000	0.000	0.000
99	A	162	GLU	-1	-0.765	-0.867	16.642	16.630	16.630	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.095	-0.050	16.213	0.618	0.618	0.000	0.000	0.000	0.000
101	A	164	ILE	0	-0.004	-0.016	17.215	0.393	0.393	0.000	0.000	0.000	0.000
102	A	165	GLU	-1	-0.692	-0.826	15.782	15.931	15.931	0.000	0.000	0.000	0.000
103	A	166	ILE	0	-0.008	0.000	11.229	0.639	0.639	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.049	-0.024	13.133	0.748	0.748	0.000	0.000	0.000	0.000
105	A	168	GLY	0	0.056	0.028	15.624	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	169	TYR	0	0.043	-0.012	12.573	0.255	0.255	0.000	0.000	0.000	0.000
107	A	170	LYS	1	0.784	0.912	9.432	-22.707	-22.707	0.000	0.000	0.000	0.000
108	A	171	ASN	0	0.007	0.003	12.949	0.264	0.264	0.000	0.000	0.000	0.000
109	A	172	VAL	0	0.027	0.043	16.319	-0.483	-0.483	0.000	0.000	0.000	0.000
110	A	173	HIS	0	-0.001	0.002	11.386	-0.801	-0.801	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.022	-0.023	12.496	0.776	0.776	0.000	0.000	0.000	0.000
112	A	175	THR	0	-0.046	-0.016	14.914	-0.720	-0.720	0.000	0.000	0.000	0.000
113	A	176	PHE	0	0.006	0.000	17.704	-0.614	-0.614	0.000	0.000	0.000	0.000
114	A	177	SER	0	0.031	0.045	13.737	0.266	0.266	0.000	0.000	0.000	0.000
115	A	178	ALA	0	0.004	-0.004	15.681	-0.884	-0.884	0.000	0.000	0.000	0.000
116	A	179	ALA	0	-0.067	-0.031	13.022	-0.635	-0.635	0.000	0.000	0.000	0.000
117	A	180	SER	0	-0.072	-0.058	14.987	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	181	GLY	0	-0.020	-0.001	17.009	-0.778	-0.778	0.000	0.000	0.000	0.000
119	A	182	TYR	0	0.003	0.011	19.249	-0.819	-0.819	0.000	0.000	0.000	0.000
120	A	183	PRO	0	-0.003	-0.022	20.472	0.572	0.572	0.000	0.000	0.000	0.000
121	A	184	GLY	0	0.016	0.009	21.788	-0.150	-0.150	0.000	0.000	0.000	0.000
122	A	185	GLY	0	-0.006	0.009	18.755	0.143	0.143	0.000	0.000	0.000	0.000
123	A	186	PHE	0	-0.004	-0.019	13.997	0.496	0.496	0.000	0.000	0.000	0.000
124	A	187	LYS	1	0.947	0.977	13.451	-16.497	-16.497	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.018	-0.006	8.940	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	189	VAL	0	-0.004	0.007	10.888	-1.832	-1.832	0.000	0.000	0.000	0.000
127	A	190	GLN	0	-0.025	-0.013	10.829	3.040	3.040	0.000	0.000	0.000	0.000
128	A	191	TRP	0	-0.053	-0.035	9.560	-2.484	-2.484	0.000	0.000	0.000	0.000
129	A	192	GLU	-1	-0.960	-0.966	12.675	17.890	17.890	0.000	0.000	0.000	0.000
130	A	193	ASN	0	-0.017	-0.030	12.442	0.815	0.815	0.000	0.000	0.000	0.000
131	A	194	HIS	0	0.062	0.042	15.453	-0.878	-0.878	0.000	0.000	0.000	0.000
132	A	195	VAL	0	-0.013	-0.004	18.938	0.187	0.187	0.000	0.000	0.000	0.000
133	A	196	SER	0	-0.047	-0.041	21.636	-0.289	-0.289	0.000	0.000	0.000	0.000
134	A	197	ALA	0	-0.019	0.009	21.179	-0.324	-0.324	0.000	0.000	0.000	0.000
135	A	198	SER	0	0.014	-0.011	18.162	0.707	0.707	0.000	0.000	0.000	0.000
136	A	199	ASP	-1	-0.963	-0.982	16.388	17.281	17.281	0.000	0.000	0.000	0.000
137	A	200	LEU	0	0.015	0.021	16.692	0.407	0.407	0.000	0.000	0.000	0.000
138	A	201	ARG	1	0.839	0.909	8.471	-29.336	-29.336	0.000	0.000	0.000	0.000
139	A	202	ALA	0	0.023	0.011	15.419	-0.610	-0.610	0.000	0.000	0.000	0.000
140	A	203	THR	0	-0.021	-0.014	15.208	0.585	0.585	0.000	0.000	0.000	0.000
141	A	204	VAL	0	0.027	0.029	17.333	-0.534	-0.534	0.000	0.000	0.000	0.000
142	A	205	VAL	0	0.005	0.000	18.795	0.390	0.390	0.000	0.000	0.000	0.000
143	A	206	LYS	1	0.888	0.936	21.062	-12.904	-12.904	0.000	0.000	0.000	0.000
144	A	207	ASN	0	0.034	0.010	23.430	0.367	0.367	0.000	0.000	0.000	0.000
145	A	208	ASP	-1	-0.862	-0.936	26.122	11.768	11.768	0.000	0.000	0.000	0.000
146	A	209	ALA	0	-0.062	-0.023	27.484	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	210	GLY	0	-0.011	0.003	26.680	-0.184	-0.184	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.933	-0.960	27.748	10.175	10.175	0.000	0.000	0.000	0.000
149	A	212	GLU	-1	-0.894	-0.939	24.521	12.687	12.687	0.000	0.000	0.000	0.000
150	A	213	LEU	0	0.004	-0.003	24.350	-0.385	-0.385	0.000	0.000	0.000	0.000
151	A	214	CYS	0	-0.044	-0.012	22.768	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	215	THR	0	0.029	-0.006	20.814	0.574	0.574	0.000	0.000	0.000	0.000
153	A	216	LEU	0	-0.048	-0.015	17.085	-0.193	-0.193	0.000	0.000	0.000	0.000
154	A	217	ASN	0	0.032	0.005	18.209	0.686	0.686	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.777	-0.870	11.133	27.736	27.736	0.000	0.000	0.000	0.000
156	A	219	THR	0	0.014	0.004	15.872	-0.254	-0.254	0.000	0.000	0.000	0.000
157	A	220	THR	0	-0.037	-0.030	12.709	1.340	1.340	0.000	0.000	0.000	0.000
158	A	221	VAL	0	0.000	0.004	15.127	-1.085	-1.085	0.000	0.000	0.000	0.000
159	A	222	LYS	1	0.936	0.954	13.877	-20.036	-20.036	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.029	-0.020	17.311	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	224	LYS	1	0.918	0.974	20.295	-14.152	-14.152	0.000	0.000	0.000	0.000
162	A	225	PRO	0	0.007	0.018	19.995	0.388	0.388	0.000	0.000	0.000	0.000
163	A	226	PHE	0	0.013	-0.003	19.149	-0.821	-0.821	0.000	0.000	0.000	0.000
164	A	227	THR	0	-0.020	-0.020	20.811	1.062	1.062	0.000	0.000	0.000	0.000
165	A	228	LEU	0	0.005	0.017	18.565	-0.490	-0.490	0.000	0.000	0.000	0.000
166	A	229	ALA	0	0.003	-0.010	22.633	0.068	0.068	0.000	0.000	0.000	0.000
167	A	230	LYS	1	0.853	0.928	16.964	-16.495	-16.495	0.000	0.000	0.000	0.000
168	A	231	GLN	0	-0.034	-0.020	22.305	-0.288	-0.288	0.000	0.000	0.000	0.000
169	A	232	ASP	-1	-0.883	-0.930	23.884	12.423	12.423	0.000	0.000	0.000	0.000
170	A	233	GLY	0	-0.010	-0.002	25.777	-0.357	-0.357	0.000	0.000	0.000	0.000
171	A	234	THR	0	-0.080	-0.055	21.332	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	235	GLN	0	-0.021	0.000	22.889	0.125	0.125	0.000	0.000	0.000	0.000
173	A	236	VAL	0	0.000	-0.009	16.539	0.404	0.404	0.000	0.000	0.000	0.000
174	A	237	GLN	0	-0.013	0.001	18.902	0.139	0.139	0.000	0.000	0.000	0.000
175	A	238	ILE	0	-0.024	-0.002	15.455	1.342	1.342	0.000	0.000	0.000	0.000
176	A	239	SER	0	-0.012	-0.026	14.546	-0.489	-0.489	0.000	0.000	0.000	0.000
177	A	240	SER	0	-0.028	-0.020	12.147	-0.768	-0.768	0.000	0.000	0.000	0.000
178	A	241	TYR	0	0.002	0.010	13.358	0.805	0.805	0.000	0.000	0.000	0.000
179	A	242	ARG	1	0.745	0.819	9.201	-29.893	-29.893	0.000	0.000	0.000	0.000
180	A	243	GLU	-1	-0.907	-0.973	14.356	15.251	15.251	0.000	0.000	0.000	0.000
181	A	244	ILE	0	-0.008	-0.019	13.156	0.264	0.264	0.000	0.000	0.000	0.000
182	A	245	ASP	-1	-0.914	-0.948	17.512	12.689	12.689	0.000	0.000	0.000	0.000
183	A	246	PHE	0	-0.022	-0.024	15.818	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	247	PRO	0	0.060	0.040	21.447	-0.540	-0.540	0.000	0.000	0.000	0.000
185	A	248	ILE	0	-0.002	0.011	24.848	0.138	0.138	0.000	0.000	0.000	0.000
186	A	249	LYS	1	0.821	0.876	27.519	-9.705	-9.705	0.000	0.000	0.000	0.000
187	A	250	LEU	0	-0.006	0.006	25.060	0.156	0.156	0.000	0.000	0.000	0.000
188	A	251	ASP	-1	-0.947	-0.974	29.602	9.612	9.612	0.000	0.000	0.000	0.000
189	A	252	GLN	0	-0.032	-0.014	27.041	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	253	ALA	0	-0.031	-0.010	28.736	-0.356	-0.356	0.000	0.000	0.000	0.000
191	A	254	ASP	-1	-0.841	-0.916	29.971	9.526	9.526	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.044	0.020	28.234	0.276	0.276	0.000	0.000	0.000	0.000
193	A	256	SER	0	-0.040	-0.020	25.794	-0.215	-0.215	0.000	0.000	0.000	0.000
194	A	257	MET	0	-0.008	-0.013	20.610	0.400	0.400	0.000	0.000	0.000	0.000
195	A	258	HIS	0	-0.037	-0.016	19.307	0.230	0.230	0.000	0.000	0.000	0.000
196	A	259	LEU	0	-0.012	-0.011	16.084	0.838	0.838	0.000	0.000	0.000	0.000
197	A	260	SER	0	-0.004	-0.022	12.432	-1.077	-1.077	0.000	0.000	0.000	0.000
198	A	261	MET	0	-0.013	0.009	10.927	2.462	2.462	0.000	0.000	0.000	0.000
199	A	262	VAL	0	-0.021	-0.012	5.363	-0.934	-0.934	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.011	0.019	8.674	-0.358	-0.358	0.000	0.000	0.000	0.000
201	A	264	LEU	0	-0.030	-0.012	7.189	4.145	4.145	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.868	0.926	6.149	-40.409	-40.409	0.000	0.000	0.000	0.000
203	A	266	ALA	0	0.046	0.021	9.618	-0.139	-0.139	0.000	0.000	0.000	0.000
204	A	267	ASP	-1	-0.807	-0.885	8.968	32.448	32.448	0.000	0.000	0.000	0.000
205	A	268	GLY	0	0.007	0.003	9.973	0.533	0.533	0.000	0.000	0.000	0.000
206	A	269	THR	0	-0.062	-0.044	4.585	3.735	3.932	-0.001	-0.011	-0.185	0.000
207	A	270	LYS	1	0.841	0.895	1.667	-112.240	-117.758	19.201	-7.403	-6.280	0.087
208	A	271	PRO	0	0.017	0.030	3.284	2.126	3.435	0.084	-0.461	-0.931	-0.003
209	A	272	SER	0	0.008	-0.012	2.189	3.705	5.750	2.192	-2.356	-1.881	-0.012
210	A	273	LYS	1	0.941	0.927	2.948	-52.622	-50.443	0.326	-0.773	-1.731	0.009
211	A	274	ASP	-1	-0.892	-0.945	4.873	22.180	22.289	-0.001	-0.009	-0.099	0.000
212	A	275	LYS	1	0.949	0.965	6.746	-26.115	-26.115	0.000	0.000	0.000	0.000
213	A	276	ALA	0	-0.045	0.005	5.854	-0.958	-0.958	0.000	0.000	0.000	0.000
214	A	277	VAL	0	0.015	0.019	7.855	-1.980	-1.980	0.000	0.000	0.000	0.000
215	A	278	TYR	0	-0.042	-0.036	7.800	2.166	2.166	0.000	0.000	0.000	0.000
216	A	279	PHE	0	0.033	0.018	12.283	-1.471	-1.471	0.000	0.000	0.000	0.000
217	A	280	THR	0	-0.039	-0.028	14.639	0.901	0.901	0.000	0.000	0.000	0.000
218	A	281	ALA	0	0.006	0.006	16.903	-0.744	-0.744	0.000	0.000	0.000	0.000
219	A	282	HIS	0	0.014	0.018	19.022	0.757	0.757	0.000	0.000	0.000	0.000
220	A	283	TYR	0	0.001	-0.027	21.141	-0.334	-0.334	0.000	0.000	0.000	0.000
221	A	284	GLU	-1	-0.743	-0.861	25.094	11.103	11.103	0.000	0.000	0.000	0.000
222	A	285	GLU	-1	-0.905	-0.949	27.888	9.735	9.735	0.000	0.000	0.000	0.000
223	A	286	GLY	0	0.022	0.016	30.724	-0.196	-0.196	0.000	0.000	0.000	0.000
224	A	287	PRO	0	-0.051	-0.046	33.464	-0.138	-0.138	0.000	0.000	0.000	0.000
225	A	288	ASN	0	-0.052	-0.032	34.951	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	289	GLY	0	0.063	0.054	34.390	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	290	LYS	1	0.800	0.882	31.524	-9.107	-9.107	0.000	0.000	0.000	0.000
228	A	291	PRO	0	0.018	0.026	26.543	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	292	GLN	0	0.004	0.004	28.607	-0.152	-0.152	0.000	0.000	0.000	0.000
230	A	293	LEU	0	-0.007	0.003	23.749	0.176	0.176	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.870	0.938	26.366	-10.345	-10.345	0.000	0.000	0.000	0.000
232	A	295	GLU	-1	-0.725	-0.813	24.119	11.022	11.022	0.000	0.000	0.000	0.000
233	A	296	ILE	0	0.021	0.011	21.157	0.460	0.460	0.000	0.000	0.000	0.000
234	A	297	SER	0	-0.020	-0.015	18.410	-0.293	-0.293	0.000	0.000	0.000	0.000
235	A	298	SER	0	0.034	0.008	16.982	0.402	0.402	0.000	0.000	0.000	0.000
236	A	299	PRO	0	-0.022	0.005	14.793	-0.748	-0.748	0.000	0.000	0.000	0.000
237	A	300	LYS	1	0.850	0.956	17.936	-13.956	-13.956	0.000	0.000	0.000	0.000
238	A	301	PRO	0	0.006	-0.007	21.435	0.064	0.064	0.000	0.000	0.000	0.000
239	A	302	LEU	0	-0.051	-0.014	18.558	0.593	0.593	0.000	0.000	0.000	0.000
240	A	303	LYS	1	0.820	0.903	20.670	-12.903	-12.903	0.000	0.000	0.000	0.000
241	A	304	PHE	0	0.004	-0.001	21.092	0.553	0.553	0.000	0.000	0.000	0.000
242	A	305	ALA	0	0.012	0.012	21.064	-0.469	-0.469	0.000	0.000	0.000	0.000
243	A	306	GLY	0	0.047	0.034	23.083	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	307	THR	0	-0.027	-0.042	26.761	0.157	0.157	0.000	0.000	0.000	0.000
245	A	308	GLY	0	0.007	0.015	28.792	-0.270	-0.270	0.000	0.000	0.000	0.000
246	A	309	ASP	-1	-0.864	-0.947	27.356	10.940	10.940	0.000	0.000	0.000	0.000
247	A	310	ASP	-1	-0.883	-0.949	24.798	12.610	12.610	0.000	0.000	0.000	0.000
248	A	311	ALA	0	-0.026	0.013	23.264	0.613	0.613	0.000	0.000	0.000	0.000
249	A	312	ILE	0	0.005	0.005	17.084	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	313	ALA	0	0.020	0.019	17.964	-0.406	-0.406	0.000	0.000	0.000	0.000
251	A	314	TYR	0	0.002	-0.019	16.621	1.203	1.203	0.000	0.000	0.000	0.000
252	A	315	ILE	0	-0.011	0.000	13.527	-0.860	-0.860	0.000	0.000	0.000	0.000
253	A	316	GLU	-1	-0.808	-0.902	16.130	15.498	15.498	0.000	0.000	0.000	0.000
254	A	317	HIS	0	-0.061	-0.047	13.455	0.061	0.061	0.000	0.000	0.000	0.000
255	A	318	GLY	0	-0.010	-0.001	14.190	1.196	1.196	0.000	0.000	0.000	0.000
256	A	319	GLY	0	-0.027	-0.009	15.392	0.337	0.337	0.000	0.000	0.000	0.000
257	A	320	GLU	-1	-0.922	-0.950	12.576	20.281	20.281	0.000	0.000	0.000	0.000
258	A	321	ILE	0	0.022	0.009	14.477	-0.460	-0.460	0.000	0.000	0.000	0.000
259	A	322	TYR	0	-0.050	-0.026	8.604	2.853	2.853	0.000	0.000	0.000	0.000
260	A	323	THR	0	0.025	0.016	12.508	-1.579	-1.579	0.000	0.000	0.000	0.000
261	A	324	LEU	0	-0.011	-0.018	12.407	1.837	1.837	0.000	0.000	0.000	0.000
262	A	325	ALA	0	-0.001	0.007	13.076	-0.522	-0.522	0.000	0.000	0.000	0.000
263	A	326	VAL	0	-0.001	0.006	14.992	-0.677	-0.677	0.000	0.000	0.000	0.000
264	A	327	THR	0	0.081	0.041	18.651	0.051	0.051	0.000	0.000	0.000	0.000
265	A	328	ARG	1	0.914	0.949	21.647	-11.200	-11.200	0.000	0.000	0.000	0.000
266	A	329	GLY	0	0.045	0.010	24.655	-0.317	-0.317	0.000	0.000	0.000	0.000
267	A	330	LYS	1	0.790	0.929	21.732	-13.065	-13.065	0.000	0.000	0.000	0.000
268	A	331	TYR	0	0.005	-0.016	21.521	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	332	LYS	1	0.805	0.887	23.950	-11.537	-11.537	0.000	0.000	0.000	0.000
270	A	333	GLU	-1	-0.866	-0.924	26.945	11.116	11.116	0.000	0.000	0.000	0.000
271	A	334	MET	0	-0.041	-0.020	20.952	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	335	MET	0	-0.025	-0.005	25.690	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	336	LYS	1	0.825	0.913	27.639	-9.537	-9.537	0.000	0.000	0.000	0.000
274	A	337	GLU	-1	-0.769	-0.877	28.517	9.519	9.519	0.000	0.000	0.000	0.000
275	A	338	VAL	0	0.011	0.007	25.646	-0.206	-0.206	0.000	0.000	0.000	0.000
276	A	339	GLU	-1	-0.878	-0.927	29.020	9.429	9.429	0.000	0.000	0.000	0.000
277	A	340	LEU	0	-0.068	-0.031	32.196	-0.341	-0.341	0.000	0.000	0.000	0.000
278	A	341	ASN	0	-0.098	-0.043	30.310	-0.598	-0.598	0.000	0.000	0.000	0.000
279	A	342	GLN	0	-0.105	-0.057	32.613	-0.066	-0.066	0.000	0.000	0.000	0.000
280	A	343	GLY	0	0.016	0.022	29.345	0.025	0.025	0.000	0.000	0.000	0.000
281	A	344	GLN	0	-0.036	-0.046	28.368	-0.054	-0.054	0.000	0.000	0.000	0.000
282	A	345	SER	0	-0.017	-0.040	25.299	0.162	0.162	0.000	0.000	0.000	0.000
283	A	346	VAL	0	-0.018	0.001	26.853	-0.370	-0.370	0.000	0.000	0.000	0.000
284	A	347	ASP	-1	-0.771	-0.857	26.463	11.635	11.635	0.000	0.000	0.000	0.000
285	A	348	LEU	0	-0.006	-0.013	25.596	0.494	0.494	0.000	0.000	0.000	0.000
286	A	349	SER	0	-0.006	-0.022	24.621	0.514	0.514	0.000	0.000	0.000	0.000
287	A	350	GLN	0	0.011	0.003	25.362	-0.069	-0.069	0.000	0.000	0.000	0.000
288	A	351	ALA	0	-0.059	-0.023	25.625	0.477	0.477	0.000	0.000	0.000	0.000
289	A	352	GLU	-1	-0.841	-0.910	24.680	11.211	11.211	0.000	0.000	0.000	0.000
290	A	353	ASP	-1	-0.914	-0.963	27.013	10.632	10.632	0.000	0.000	0.000	0.000
291	A	354	ILE	0	-0.070	-0.035	23.438	0.574	0.574	0.000	0.000	0.000	0.000
292	A	355	ILE	0	-0.008	0.013	25.786	-0.514	-0.514	0.000	0.000	0.000	0.000
293	A	356	ILE	0	0.001	-0.007	25.402	0.576	0.576	0.000	0.000	0.000	0.000
294	A	357	GLY	0	-0.010	-0.005	24.961	-0.579	-0.579	0.000	0.000	0.000	0.000
295	A	358	GLN	0	0.012	-0.019	23.547	0.575	0.575	0.000	0.000	0.000	0.000
296	A	359	GLY	0	-0.021	0.014	25.159	0.111	0.111	0.000	0.000	0.000	0.000
297	A	360	GLN	0	-0.020	0.002	24.741	0.413	0.413	0.000	0.000	0.000	0.000

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