FMO DATABASE

FMODB ID: KG2G3

Calculation Name: 1LHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LHP

Chain ID: A

ChEMBL ID:

UniProt ID: P82197

Base Structure: X-ray

Registration Date: 2023-09-22

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4620656.998401
FMO2-HF: Nuclear repulsion	4498135.991808
FMO2-HF: Total energy	-122521.006593
FMO2-MP2: Total energy	-122872.399429

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
44.964	45.447	9.017	-4.612	-4.889	0.062

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.978

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	6	ARG	1	0.835	0.902	1.793	-91.852	-91.828	9.020	-4.581	-4.463	0.062
4	A	7	VAL	0	-0.019	-0.023	5.486	-4.548	-4.548	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.026	0.041	9.269	0.222	0.222	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.037	-0.038	11.952	-1.755	-1.755	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.019	0.009	15.053	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.008	-0.017	17.788	-1.541	-1.541	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.043	0.034	21.029	0.141	0.141	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.030	0.025	20.640	0.110	0.110	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.011	0.001	23.454	-0.585	-0.585	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.008	-0.008	25.088	0.385	0.385	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.850	0.923	26.524	-9.541	-9.541	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.010	-0.011	27.303	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.069	-0.050	21.876	0.601	0.601	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.043	0.018	23.964	-0.432	-0.432	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.044	0.031	22.384	0.263	0.263	0.000	0.000	0.000	0.000
18	A	21	ASN	0	0.093	0.042	17.628	0.715	0.715	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.751	0.909	18.156	-12.403	-12.403	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.064	-0.037	19.953	0.109	0.109	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.035	0.019	16.274	0.080	0.080	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.011	-0.004	13.297	1.087	1.087	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.033	0.007	13.488	0.825	0.825	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.004	-0.015	14.066	0.577	0.577	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.049	0.028	10.284	0.296	0.296	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.032	0.020	9.536	0.039	0.039	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.090	-0.043	9.857	0.770	0.770	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.084	-0.043	10.422	-0.362	-0.362	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.036	-0.016	6.758	0.343	0.343	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.038	-0.003	4.767	3.332	3.449	-0.001	-0.005	-0.111	0.000
31	A	34	GLU	-1	-0.834	-0.896	4.102	51.627	51.967	-0.001	-0.018	-0.322	0.000
32	A	35	VAL	0	-0.075	-0.048	5.905	-1.366	-1.366	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.800	-0.863	8.016	35.086	35.086	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.040	-0.040	10.739	-1.354	-1.354	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.033	0.030	14.484	-0.559	-0.559	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.041	-0.041	17.224	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.056	0.020	20.487	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.006	0.002	23.171	-0.648	-0.648	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.032	-0.018	24.357	0.300	0.300	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.029	0.012	26.604	-0.600	-0.600	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.013	-0.026	28.758	0.290	0.290	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.105	-0.055	29.965	0.088	0.088	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.101	0.049	29.294	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.009	0.005	31.100	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.018	0.001	33.750	-0.256	-0.256	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.117	-0.087	31.809	-0.334	-0.334	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.006	-0.008	37.033	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.003	0.008	38.621	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	52	TRP	0	0.034	0.032	34.121	0.233	0.233	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.925	0.960	34.402	-8.396	-8.396	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.039	0.008	31.396	0.264	0.264	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.006	0.014	29.868	-0.307	-0.307	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.005	-0.013	28.515	0.356	0.356	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.000	0.033	22.401	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.027	-0.035	26.742	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.055	0.004	25.848	0.308	0.308	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.891	-0.943	25.382	11.065	11.065	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.841	-0.915	24.988	11.635	11.635	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.061	-0.030	19.538	0.668	0.668	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.028	-0.037	20.575	0.859	0.859	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.927	-0.958	21.133	12.804	12.804	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.053	-0.026	18.038	0.690	0.690	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.039	-0.041	14.414	1.675	1.675	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.780	-0.894	16.612	15.628	15.628	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.010	0.010	17.737	0.240	0.240	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.008	-0.004	11.477	0.617	0.617	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.820	0.918	13.654	-14.741	-14.741	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.045	-0.021	15.750	0.067	0.067	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.116	-0.062	13.493	-0.477	-0.477	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.035	-0.015	13.060	1.609	1.609	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.006	0.002	8.787	2.214	2.214	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.027	-0.018	9.429	2.200	2.200	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.057	-0.024	7.368	0.098	0.098	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.023	-0.046	7.076	3.406	3.406	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.836	-0.910	4.662	39.649	39.651	-0.001	-0.008	0.007	0.000
76	A	79	TYR	0	-0.023	-0.039	8.027	-3.566	-3.566	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.024	0.025	10.766	1.211	1.211	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.034	-0.013	13.680	-0.773	-0.773	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.038	0.018	16.081	0.029	0.029	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.030	0.005	19.679	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.026	-0.010	22.959	-0.342	-0.342	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.024	0.011	25.252	0.459	0.459	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.950	0.991	27.574	-9.588	-9.588	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.852	-0.950	29.292	9.953	9.953	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.885	0.923	29.194	-8.397	-8.397	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.013	0.000	29.827	0.106	0.106	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.008	0.004	22.431	0.424	0.424	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.000	-0.006	24.643	0.476	0.476	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.023	-0.013	25.096	0.342	0.342	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.042	0.032	22.899	0.234	0.234	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.003	-0.002	19.971	0.627	0.627	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.039	-0.013	20.563	0.587	0.587	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.854	-0.915	21.668	12.445	12.445	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.001	0.006	16.890	0.466	0.466	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.000	-0.002	16.949	0.972	0.972	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.036	-0.024	17.441	0.388	0.388	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.805	-0.873	18.055	16.645	16.645	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.007	-0.005	12.540	0.722	0.722	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.807	0.878	14.072	-15.246	-15.246	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.056	-0.021	16.051	-0.430	-0.430	0.000	0.000	0.000	0.000
101	A	104	GLN	0	-0.048	-0.011	12.647	-1.021	-1.021	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.005	-0.016	9.294	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.020	0.019	12.939	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.873	0.932	11.803	-20.643	-20.643	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.026	0.019	11.380	0.428	0.428	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.008	-0.006	12.025	-1.677	-1.677	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.041	-0.045	13.629	0.776	0.776	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.013	-0.011	15.089	-0.934	-0.934	0.000	0.000	0.000	0.000
109	A	112	CYS	0	-0.025	-0.025	17.704	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.810	-0.870	21.010	11.874	11.874	0.000	0.000	0.000	0.000
111	A	114	PRO	0	-0.015	-0.020	23.623	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.030	-0.010	26.194	-0.477	-0.477	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.021	-0.007	28.810	-0.207	-0.207	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.006	0.007	32.497	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.922	-0.974	35.341	8.434	8.434	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.035	0.002	29.470	0.042	0.042	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.952	0.968	32.446	-8.555	-8.555	0.000	0.000	0.000	0.000
118	A	121	ASN	0	0.006	-0.009	29.125	0.405	0.405	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.030	-0.005	27.652	-0.274	-0.274	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.833	-0.920	26.179	11.985	11.985	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.019	-0.004	29.879	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.007	0.002	33.198	-0.312	-0.312	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.013	-0.020	34.850	0.095	0.095	0.000	0.000	0.000	0.000
124	A	127	TYR	0	-0.020	-0.011	36.433	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.011	0.014	31.671	0.086	0.086	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.039	-0.019	33.894	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.850	-0.926	35.463	8.169	8.169	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.889	-0.936	36.655	8.725	8.725	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.015	-0.002	29.947	0.124	0.124	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.007	0.002	32.072	0.246	0.246	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.030	-0.017	32.981	0.147	0.147	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.024	0.022	28.762	0.111	0.111	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.059	0.012	25.630	0.218	0.218	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.829	0.897	28.655	-8.485	-8.485	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.827	-0.906	30.633	9.064	9.064	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.815	0.910	26.680	-11.411	-11.411	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.020	-0.006	23.406	0.342	0.342	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.006	-0.003	24.071	0.435	0.435	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.002	0.006	24.806	0.320	0.320	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.030	-0.004	20.161	0.206	0.206	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.025	-0.007	20.217	0.884	0.884	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.763	-0.850	17.494	15.855	15.855	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.054	-0.034	16.382	-0.501	-0.501	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.010	0.017	20.276	0.161	0.161	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.107	-0.096	21.510	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.030	0.039	24.331	-0.145	-0.145	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.020	-0.001	27.967	-0.316	-0.316	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.035	-0.022	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.007	-0.006	33.837	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.712	-0.878	29.646	10.140	10.140	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.021	0.011	31.472	0.024	0.024	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.851	-0.917	32.723	7.807	7.807	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.034	-0.012	34.821	-0.166	-0.166	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.022	-0.015	29.500	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.005	-0.014	33.672	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.027	0.007	35.962	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.835	0.916	38.594	-7.927	-7.927	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.872	0.939	39.409	-7.447	-7.447	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.018	-0.003	35.280	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.804	0.867	39.817	-7.060	-7.060	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.034	0.006	40.991	-0.064	-0.064	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.085	0.022	36.446	0.230	0.230	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.927	-0.968	37.269	7.311	7.311	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.752	-0.848	38.607	7.319	7.319	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.011	0.014	34.558	0.152	0.152	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.027	-0.017	32.989	0.273	0.273	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.845	-0.903	34.216	7.708	7.708	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.009	-0.020	33.367	0.114	0.114	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.025	-0.020	29.865	0.297	0.297	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.762	-0.862	30.563	9.456	9.456	0.000	0.000	0.000	0.000
171	A	174	MET	0	-0.044	-0.014	32.026	0.081	0.081	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.023	0.018	28.829	0.130	0.130	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.049	-0.014	25.637	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.129	-0.063	28.230	0.082	0.082	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.045	-0.028	29.419	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.020	0.014	25.786	0.108	0.108	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.001	0.038	22.856	0.294	0.294	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.789	-0.889	21.277	12.184	12.184	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.117	-0.061	20.318	-0.221	-0.221	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.022	0.010	22.668	0.141	0.141	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.013	-0.023	22.748	-0.178	-0.178	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.005	0.016	25.638	0.017	0.017	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.010	-0.021	25.085	-0.377	-0.377	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.019	-0.005	27.776	-0.201	-0.201	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.004	-0.009	31.385	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.033	-0.017	34.822	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.017	-0.005	36.432	-0.240	-0.240	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.017	0.005	38.409	0.102	0.102	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.016	-0.005	37.190	0.021	0.021	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.018	-0.004	38.177	-0.178	-0.178	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.901	0.951	37.288	-7.721	-7.721	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.038	0.011	40.223	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	196	SER	0	0.026	0.011	40.258	0.126	0.126	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.839	-0.915	39.894	7.291	7.291	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.032	-0.003	35.154	0.224	0.224	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.010	-0.005	32.424	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.015	0.017	33.028	0.181	0.181	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.007	0.007	28.150	0.062	0.062	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.033	-0.027	29.663	-0.177	-0.177	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.033	0.020	26.216	0.295	0.295	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.048	-0.055	26.175	-0.465	-0.465	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.015	-0.006	19.158	0.005	0.005	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.833	0.916	24.466	-10.412	-10.412	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.010	0.002	21.321	0.461	0.461	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.850	0.929	20.968	-12.558	-12.558	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.026	-0.022	23.602	0.074	0.074	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.008	0.020	24.787	-0.191	-0.191	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.835	-0.906	26.294	10.658	10.658	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.007	-0.018	29.305	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.015	-0.006	30.797	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.008	0.003	26.916	0.095	0.095	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.007	0.016	26.168	-0.337	-0.337	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.008	-0.002	26.763	0.384	0.384	0.000	0.000	0.000	0.000
214	A	217	GLN	0	-0.022	-0.002	25.229	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.906	0.946	27.247	-8.934	-8.934	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.025	-0.017	25.010	-0.201	-0.201	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.851	0.924	29.336	-8.463	-8.463	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.023	-0.014	25.379	0.159	0.159	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.774	-0.900	30.323	8.082	8.082	0.000	0.000	0.000	0.000
220	A	223	MET	0	0.009	0.021	29.007	0.189	0.189	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.027	-0.008	31.928	-0.307	-0.307	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.849	0.922	33.501	-7.345	-7.345	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.010	0.003	31.603	-0.106	-0.106	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.816	-0.901	34.927	7.496	7.496	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.044	-0.032	35.019	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.007	0.017	34.596	0.095	0.095	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.000	-0.008	29.566	0.020	0.020	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.004	-0.012	28.740	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.076	0.041	25.563	0.141	0.141	0.000	0.000	0.000	0.000
230	A	233	THR	0	-0.056	-0.036	23.974	0.470	0.470	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.061	0.035	23.848	0.294	0.294	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.740	-0.877	21.251	13.129	13.129	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.049	-0.030	18.770	0.631	0.631	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.005	-0.016	18.982	0.557	0.557	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.060	0.031	19.164	0.421	0.421	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.015	0.019	15.226	0.705	0.705	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.029	-0.025	14.316	0.866	0.866	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.007	0.016	15.345	0.329	0.329	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.002	0.034	10.624	0.117	0.117	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.049	0.024	10.802	0.746	0.746	0.000	0.000	0.000	0.000
241	A	244	TRP	0	0.007	-0.021	11.616	0.737	0.737	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.032	-0.043	14.341	-0.199	-0.199	0.000	0.000	0.000	0.000
243	A	246	HIS	0	0.059	0.060	6.354	-2.104	-2.104	0.000	0.000	0.000	0.000
244	A	247	LYS	1	0.860	0.930	10.319	-20.401	-20.401	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.025	-0.009	12.117	-0.560	-0.560	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.075	0.047	13.240	-0.947	-0.947	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.011	-0.009	15.607	-0.587	-0.587	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.014	-0.013	18.849	-0.895	-0.895	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.108	0.061	20.260	0.293	0.293	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.831	0.912	21.604	-10.638	-10.638	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.021	0.008	19.113	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.009	0.012	17.844	0.118	0.118	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.003	0.010	18.964	0.196	0.196	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.719	-0.833	21.949	10.680	10.680	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.853	0.943	16.198	-15.746	-15.746	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.005	-0.013	18.735	0.247	0.247	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.009	-0.016	20.193	-0.171	-0.171	0.000	0.000	0.000	0.000
258	A	261	SER	0	-0.014	-0.016	23.000	-0.460	-0.460	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.035	0.017	19.919	-0.267	-0.267	0.000	0.000	0.000	0.000
260	A	263	MET	0	-0.014	0.018	21.944	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	264	HIS	0	-0.020	-0.015	23.973	-0.639	-0.639	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.032	-0.022	23.499	-0.537	-0.537	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.021	0.012	22.040	-0.273	-0.273	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.002	0.007	25.329	-0.338	-0.338	0.000	0.000	0.000	0.000
265	A	268	GLN	0	0.012	0.004	28.497	-0.535	-0.535	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.818	0.888	25.224	-11.587	-11.587	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.017	-0.020	27.757	-0.134	-0.134	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.000	0.002	30.261	-0.264	-0.264	0.000	0.000	0.000	0.000
269	A	272	LYS	1	0.904	0.961	32.646	-9.147	-9.147	0.000	0.000	0.000	0.000
270	A	273	CYS	0	-0.041	-0.020	31.571	-0.157	-0.157	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.039	-0.024	34.102	-0.184	-0.184	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.864	0.905	35.690	-7.923	-7.923	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.008	0.019	37.176	-0.175	-0.175	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.894	0.944	35.298	-8.585	-8.585	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.022	0.009	39.033	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.032	0.016	41.531	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.892	-0.962	44.852	6.461	6.461	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.021	-0.008	46.297	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.039	-0.003	44.086	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.871	0.940	40.968	-7.262	-7.262	0.000	0.000	0.000	0.000
281	A	284	PRO	0	-0.010	-0.005	37.653	0.013	0.013	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.028	-0.003	38.740	0.053	0.053	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.066	0.009	35.253	0.169	0.169	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.002	0.007	33.773	0.281	0.281	0.000	0.000	0.000	0.000
285	A	288	GLN	0	0.007	0.013	33.453	0.205	0.205	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.023	0.015	32.944	0.113	0.113	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.797	-0.841	28.537	10.854	10.854	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.042	0.017	24.304	-0.139	-0.139	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.794	0.889	26.181	-9.704	-9.704	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.031	0.035	20.090	0.134	0.134	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.034	0.021	21.072	0.231	0.231	0.000	0.000	0.000	0.000
292	A	295	GLN	0	-0.014	-0.022	22.064	0.307	0.307	0.000	0.000	0.000	0.000
293	A	296	SER	0	0.003	-0.014	22.251	-0.500	-0.500	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.919	0.980	16.801	-15.705	-15.705	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.850	0.901	17.646	-14.472	-14.472	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.772	-0.858	19.700	11.855	11.855	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.020	-0.017	15.637	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.800	-0.892	14.425	16.706	16.706	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.025	-0.022	15.658	0.561	0.561	0.000	0.000	0.000	0.000
300	A	303	PRO	0	-0.062	-0.004	18.251	-0.618	-0.618	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.906	-0.945	21.206	10.965	10.965	0.000	0.000	0.000	0.000
302	A	305	ILE	0	-0.002	-0.004	21.855	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.015	-0.012	25.455	-0.364	-0.364	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.041	-0.018	26.458	-0.316	-0.316	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.008	0.000	27.620	0.280	0.280	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.029	-0.019	27.049	-0.223	-0.223	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.043	-0.027	29.015	-0.161	-0.161	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.006	-0.009	29.025	0.166	0.166	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.027	-0.005	31.443	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)