FMO DATABASE

FMODB ID: 4JLJN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4641555.522544
FMO2-HF: Nuclear repulsion	4519034.041923
FMO2-HF: Total energy	-122521.480621
FMO2-MP2: Total energy	-122872.979297

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.
36.161	34.357	15.739	-7.216	-6.715	0.087

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 : -0.897 / 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	6	ARG	1	0.768	0.861	1.717	-104.725	-107.006	15.742	-7.173	-6.288	0.087
4	A	7	VAL	0	-0.022	-0.025	5.360	-4.933	-4.908	-0.001	-0.002	-0.021	0.000
5	A	8	LEU	0	0.033	0.033	9.165	0.060	0.060	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.045	-0.040	11.275	-2.049	-2.049	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.034	0.019	14.273	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.003	-0.015	16.797	-1.703	-1.703	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.051	0.040	20.361	0.003	0.003	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.032	0.013	19.909	0.101	0.101	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.016	-0.003	23.037	-0.635	-0.635	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.015	0.013	24.500	0.426	0.426	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.837	0.912	26.383	-9.592	-9.592	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.026	0.009	27.120	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.049	-0.034	21.382	0.594	0.594	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.017	0.005	23.453	-0.446	-0.446	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.052	0.035	21.540	0.281	0.281	0.000	0.000	0.000	0.000
18	A	21	ASN	0	0.067	0.038	16.923	0.730	0.730	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.738	0.889	17.496	-12.633	-12.633	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.064	-0.030	19.621	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.026	0.010	16.105	0.132	0.132	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.008	-0.009	12.602	1.082	1.082	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.029	0.007	13.024	0.935	0.935	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.000	-0.027	14.082	0.553	0.553	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.037	0.029	10.308	0.222	0.222	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.046	0.027	9.472	-0.191	-0.191	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.090	-0.048	9.841	0.652	0.652	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.075	-0.030	10.554	-0.679	-0.679	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.036	-0.008	6.800	0.137	0.137	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.030	-0.005	4.769	3.308	3.413	-0.001	-0.005	-0.098	0.000
31	A	34	GLU	-1	-0.856	-0.906	4.062	52.439	52.771	0.000	-0.022	-0.309	0.000
32	A	35	VAL	0	-0.059	-0.045	5.697	-1.033	-1.033	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.754	-0.840	7.090	38.796	38.796	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.049	-0.029	9.969	-1.951	-1.951	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.025	0.014	13.721	-0.544	-0.544	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.032	-0.030	16.450	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.055	0.009	19.955	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.021	-0.004	22.799	-0.654	-0.654	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.045	-0.026	23.426	0.309	0.309	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.038	0.025	26.018	-0.636	-0.636	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.007	-0.028	28.328	0.296	0.296	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.102	-0.048	29.355	0.098	0.098	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.096	0.043	28.311	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.000	0.003	30.304	-0.236	-0.236	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.013	-0.004	32.865	-0.262	-0.262	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.105	-0.076	31.533	-0.343	-0.343	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.001	-0.013	36.449	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.006	0.006	37.944	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	52	TRP	0	0.019	0.030	33.519	0.232	0.232	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.921	0.954	33.910	-8.541	-8.541	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.041	0.011	30.854	0.258	0.258	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.017	0.004	29.043	-0.316	-0.316	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.011	-0.018	27.673	0.329	0.329	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.001	0.034	21.517	-0.179	-0.179	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.023	-0.041	25.810	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.007	-0.019	24.969	0.434	0.434	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.881	-0.933	24.550	11.394	11.394	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.829	-0.907	24.302	12.043	12.043	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.058	-0.032	18.940	0.759	0.759	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.011	-0.023	19.822	1.053	1.053	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.940	-0.966	20.534	13.054	13.054	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.057	-0.027	17.426	0.710	0.710	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.047	-0.042	13.901	1.871	1.871	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.761	-0.888	16.056	16.185	16.185	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.002	0.009	17.428	0.168	0.168	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.021	-0.009	10.897	0.606	0.606	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.774	0.887	13.172	-15.076	-15.076	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.034	-0.016	15.355	0.044	0.044	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.108	-0.060	13.173	-0.455	-0.455	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.033	-0.015	12.774	1.814	1.814	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.027	0.026	8.371	1.741	1.741	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.026	-0.010	8.597	3.500	3.500	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.087	-0.054	7.151	0.123	0.123	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.004	-0.034	6.698	3.642	3.642	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.833	-0.901	4.496	40.079	40.094	-0.001	-0.014	0.001	0.000
76	A	79	TYR	0	-0.026	-0.041	7.782	-3.995	-3.995	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.019	0.022	10.485	1.476	1.476	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.026	-0.008	13.406	-0.849	-0.849	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.043	0.025	15.783	0.125	0.125	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.038	0.015	19.404	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.015	-0.007	22.500	-0.296	-0.296	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.004	-0.001	24.346	0.589	0.589	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.900	0.971	26.650	-9.785	-9.785	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.831	-0.925	28.809	10.129	10.129	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.929	0.954	28.410	-8.476	-8.476	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.009	0.008	29.131	0.266	0.266	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.018	-0.005	21.527	0.429	0.429	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.006	-0.004	24.279	0.483	0.483	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.027	-0.018	24.691	0.339	0.339	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.059	0.036	22.427	0.208	0.208	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.007	0.000	19.525	0.646	0.646	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.027	-0.004	20.009	0.671	0.671	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.821	-0.884	21.379	12.637	12.637	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.010	0.008	16.417	0.478	0.478	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.010	-0.006	16.718	1.076	1.076	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.031	-0.016	17.281	0.373	0.373	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.802	-0.874	17.724	17.012	17.012	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.006	0.005	12.101	0.727	0.727	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.805	0.871	14.121	-15.632	-15.632	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.062	-0.026	15.895	-0.490	-0.490	0.000	0.000	0.000	0.000
101	A	104	GLN	0	-0.054	-0.015	12.099	-1.551	-1.551	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.008	-0.017	9.171	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.017	0.016	12.656	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.868	0.925	11.695	-20.868	-20.868	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.019	0.017	11.051	0.521	0.521	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.012	-0.011	11.797	-1.798	-1.798	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.014	-0.028	13.469	0.873	0.873	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.012	-0.011	14.895	-1.057	-1.057	0.000	0.000	0.000	0.000
109	A	112	CYS	0	-0.036	-0.024	17.428	0.031	0.031	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.798	-0.883	20.694	11.899	11.899	0.000	0.000	0.000	0.000
111	A	114	PRO	0	-0.024	-0.008	23.493	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.035	-0.028	25.771	-0.524	-0.524	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.031	-0.019	28.387	-0.195	-0.195	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.034	0.023	32.115	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.941	-0.977	34.453	8.643	8.643	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.058	-0.023	29.487	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.961	0.980	31.898	-8.611	-8.611	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.013	-0.029	28.218	0.433	0.433	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.031	-0.008	26.705	-0.278	-0.278	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.809	-0.895	25.824	12.000	12.000	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.004	0.007	29.278	-0.248	-0.248	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.003	-0.003	32.716	-0.361	-0.361	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.003	-0.014	34.290	0.151	0.151	0.000	0.000	0.000	0.000
124	A	127	TYR	0	-0.014	-0.008	35.586	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.009	0.013	30.896	0.083	0.083	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.043	-0.027	33.192	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.852	-0.922	34.805	8.350	8.350	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.876	-0.935	36.313	8.858	8.858	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.001	-0.006	29.486	0.124	0.124	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.012	0.006	31.508	0.282	0.282	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.031	-0.014	32.416	0.154	0.154	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.001	0.012	28.237	0.133	0.133	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.072	0.011	25.278	0.246	0.246	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.809	0.897	28.141	-8.639	-8.639	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.820	-0.909	30.227	9.220	9.220	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.729	0.853	26.296	-11.737	-11.737	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.020	-0.001	23.029	0.366	0.366	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.004	-0.016	23.686	0.459	0.459	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.002	-0.002	24.567	0.323	0.323	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.024	0.002	19.794	0.165	0.165	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.002	0.013	19.831	0.923	0.923	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.796	-0.872	17.235	16.081	16.081	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.053	-0.037	16.509	-0.497	-0.497	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.007	0.013	20.178	0.185	0.185	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.077	-0.074	21.631	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.037	0.045	24.558	-0.181	-0.181	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.004	0.008	28.188	-0.360	-0.360	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.046	-0.013	30.998	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.009	0.002	34.268	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.700	-0.853	29.651	10.332	10.332	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.034	0.011	31.425	0.034	0.034	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.816	-0.885	32.450	7.886	7.886	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.022	-0.006	34.532	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.019	-0.009	28.989	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.008	-0.027	33.227	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.021	0.005	35.691	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.780	0.869	38.440	-7.890	-7.890	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.797	0.885	39.796	-7.754	-7.754	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.018	-0.005	35.777	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.811	0.874	40.321	-7.121	-7.121	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.016	-0.025	41.682	-0.084	-0.084	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.083	0.024	36.596	0.263	0.263	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.826	-0.898	37.410	7.488	7.488	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.716	-0.824	38.454	7.418	7.418	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.015	0.013	34.650	0.153	0.153	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.037	-0.016	33.345	0.296	0.296	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.830	-0.899	34.496	7.759	7.759	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.006	-0.004	33.189	0.132	0.132	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.030	-0.007	29.978	0.343	0.343	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.776	-0.863	30.528	9.485	9.485	0.000	0.000	0.000	0.000
171	A	174	MET	0	-0.054	-0.012	32.205	0.055	0.055	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.040	0.013	28.597	0.149	0.149	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.058	-0.014	25.907	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.120	-0.069	28.061	0.088	0.088	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.036	-0.015	29.264	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.036	0.024	25.407	0.097	0.097	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.008	0.029	22.588	0.298	0.298	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.807	-0.905	21.683	12.081	12.081	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.101	-0.057	20.703	-0.232	-0.232	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.026	0.014	23.003	0.192	0.192	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.018	-0.028	23.143	-0.242	-0.242	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.030	0.026	26.099	0.020	0.020	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.021	-0.023	25.110	-0.354	-0.354	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.043	-0.023	27.947	-0.184	-0.184	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.028	-0.022	31.545	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.030	-0.020	35.092	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.012	0.001	37.073	-0.232	-0.232	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.014	-0.004	38.791	0.103	0.103	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.011	-0.025	37.194	0.035	0.035	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.011	0.009	38.106	-0.183	-0.183	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.872	0.937	37.672	-7.704	-7.704	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.025	0.007	40.344	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	196	SER	0	0.009	-0.020	40.410	0.144	0.144	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.822	-0.886	39.913	7.304	7.304	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.016	0.010	35.105	0.243	0.243	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.004	0.017	32.521	-0.169	-0.169	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.004	0.017	33.421	0.192	0.192	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.013	0.018	28.692	0.058	0.058	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.038	-0.034	29.973	-0.198	-0.198	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.035	0.014	26.751	0.306	0.306	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.031	-0.043	26.602	-0.521	-0.521	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.001	-0.012	19.745	0.044	0.044	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.825	0.914	24.870	-10.480	-10.480	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.011	-0.011	21.986	0.558	0.558	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.859	0.919	21.916	-12.403	-12.403	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.051	0.007	24.641	0.074	0.074	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.033	0.006	25.276	-0.214	-0.214	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.814	-0.891	26.843	10.618	10.618	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.016	-0.020	29.873	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.043	-0.005	31.463	-0.210	-0.210	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.014	0.002	28.014	0.136	0.136	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.005	-0.002	26.917	-0.403	-0.403	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.004	0.005	27.198	0.427	0.427	0.000	0.000	0.000	0.000
214	A	217	GLN	0	0.013	0.017	25.408	-0.101	-0.101	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.863	0.912	27.501	-9.206	-9.206	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.020	-0.019	25.467	-0.179	-0.179	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.837	0.913	29.733	-8.481	-8.481	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.025	-0.014	25.792	0.173	0.173	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.744	-0.874	30.716	8.028	8.028	0.000	0.000	0.000	0.000
220	A	223	MET	0	0.006	0.009	29.209	0.157	0.157	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.039	-0.019	32.379	-0.251	-0.251	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.847	0.919	33.703	-7.348	-7.348	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.024	0.012	32.006	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.784	-0.870	35.387	7.502	7.502	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.057	-0.041	35.198	-0.141	-0.141	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.022	0.024	34.578	0.067	0.067	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.002	-0.012	29.732	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.003	-0.004	28.100	-0.143	-0.143	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.066	0.036	24.926	0.130	0.130	0.000	0.000	0.000	0.000
230	A	233	THR	0	-0.055	-0.038	23.641	0.506	0.506	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.075	0.049	24.076	0.211	0.211	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.758	-0.890	20.624	13.580	13.580	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.030	-0.018	19.032	0.709	0.709	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.016	-0.004	19.128	0.512	0.512	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.047	0.022	19.313	0.369	0.369	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.015	0.018	15.345	0.725	0.725	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.049	-0.032	14.505	0.830	0.830	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.017	0.017	15.757	0.247	0.247	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.011	0.036	10.734	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.038	0.024	11.125	0.618	0.618	0.000	0.000	0.000	0.000
241	A	244	TRP	0	0.008	-0.018	12.053	0.507	0.507	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.029	-0.053	14.783	-0.266	-0.266	0.000	0.000	0.000	0.000
243	A	246	HIS	0	0.059	0.049	6.669	-2.068	-2.068	0.000	0.000	0.000	0.000
244	A	247	LYS	1	0.851	0.927	10.598	-20.141	-20.141	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.015	-0.002	12.482	-0.492	-0.492	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.079	0.047	13.919	-0.993	-0.993	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.019	-0.004	16.403	-0.536	-0.536	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.012	-0.015	19.601	-0.944	-0.944	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.097	0.060	20.705	0.260	0.260	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.832	0.915	21.973	-10.509	-10.509	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.015	0.006	19.590	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.007	0.012	18.077	0.190	0.190	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.009	0.008	19.257	0.248	0.248	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.726	-0.849	22.170	10.648	10.648	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.846	0.944	16.374	-15.587	-15.587	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.005	-0.004	19.034	0.179	0.179	0.000	0.000	0.000	0.000
257	A	260	VAL	0	0.003	-0.011	20.519	-0.131	-0.131	0.000	0.000	0.000	0.000
258	A	261	SER	0	-0.015	-0.013	23.205	-0.455	-0.455	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.039	0.014	20.098	-0.232	-0.232	0.000	0.000	0.000	0.000
260	A	263	MET	0	-0.036	0.003	22.128	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	264	HIS	0	0.014	0.000	24.160	-0.658	-0.658	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.028	-0.014	23.608	-0.544	-0.544	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.032	0.018	22.148	-0.273	-0.273	0.000	0.000	0.000	0.000
264	A	267	LEU	0	0.000	0.022	25.418	-0.330	-0.330	0.000	0.000	0.000	0.000
265	A	268	GLN	0	0.001	-0.005	28.714	-0.524	-0.524	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.799	0.882	25.337	-11.717	-11.717	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.013	-0.021	27.861	-0.174	-0.174	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.001	-0.004	30.356	-0.264	-0.264	0.000	0.000	0.000	0.000
269	A	272	LYS	1	0.895	0.955	32.953	-9.175	-9.175	0.000	0.000	0.000	0.000
270	A	273	CYS	0	-0.040	-0.028	31.526	-0.155	-0.155	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.027	-0.003	33.780	-0.076	-0.076	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.889	0.911	35.620	-7.918	-7.918	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.024	0.012	36.803	-0.190	-0.190	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.879	0.928	35.608	-8.415	-8.415	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.001	0.018	39.232	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.035	0.017	41.713	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.900	-0.962	45.141	6.469	6.469	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.014	-0.006	46.713	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.068	-0.018	44.166	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.847	0.916	40.611	-7.381	-7.381	0.000	0.000	0.000	0.000
281	A	284	PRO	0	-0.035	-0.017	37.674	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.035	0.008	38.556	0.082	0.082	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.071	0.019	35.005	0.171	0.171	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.009	0.001	33.641	0.300	0.300	0.000	0.000	0.000	0.000
285	A	288	GLN	0	0.005	0.017	33.728	0.144	0.144	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.018	0.014	32.936	0.093	0.093	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.783	-0.846	28.319	10.903	10.903	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.047	0.030	24.489	-0.123	-0.123	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.792	0.888	25.649	-9.666	-9.666	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.033	0.034	19.917	0.054	0.054	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.019	0.015	20.726	0.222	0.222	0.000	0.000	0.000	0.000
292	A	295	GLN	0	-0.018	-0.025	21.949	0.242	0.242	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.004	-0.021	22.274	-0.559	-0.559	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.861	0.931	16.184	-16.338	-16.338	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.868	0.920	17.355	-14.522	-14.522	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.765	-0.863	19.480	12.091	12.091	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.010	-0.005	15.746	-0.108	-0.108	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.755	-0.861	14.304	16.769	16.769	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.037	-0.028	15.532	0.523	0.523	0.000	0.000	0.000	0.000
300	A	303	PRO	0	-0.067	-0.006	18.150	-0.640	-0.640	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.884	-0.947	21.175	10.911	10.911	0.000	0.000	0.000	0.000
302	A	305	ILE	0	-0.007	0.004	22.066	0.011	0.011	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.028	-0.017	25.687	-0.382	-0.382	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.046	-0.019	26.717	-0.304	-0.304	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.015	-0.009	28.035	0.257	0.257	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.020	-0.012	27.238	-0.221	-0.221	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.055	-0.027	29.198	-0.136	-0.136	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.036	0.006	29.192	0.117	0.117	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.048	-0.006	31.581	-0.258	-0.258	0.000	0.000	0.000	0.000

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