FMO DATABASE

FMODB ID: QVNVY

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4618860.373029
FMO2-HF: Nuclear repulsion	4496340.718494
FMO2-HF: Total energy	-122519.654535
FMO2-MP2: Total energy	-122871.070413

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.
68.743	71.176	-0.017	-0.938	-1.477	0.005

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 : -0.997 / q_NPA : -1.009

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	0.944	0.978	3.523	-57.619	-55.568	-0.014	-0.909	-1.127	0.005
4	A	7	VAL	0	-0.024	-0.022	5.837	-3.357	-3.357	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.026	0.037	9.608	0.071	0.071	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.054	-0.064	12.440	-1.534	-1.534	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.028	0.011	15.303	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.008	-0.019	17.891	-1.412	-1.412	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.044	0.032	21.268	0.284	0.284	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.037	0.023	21.297	0.209	0.209	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.027	-0.005	23.631	-0.537	-0.537	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.025	-0.016	25.209	0.350	0.350	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.860	0.925	26.675	-9.357	-9.357	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.027	-0.017	27.362	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.086	-0.059	21.731	0.554	0.554	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.037	0.016	23.988	-0.403	-0.403	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.051	0.032	22.381	0.235	0.235	0.000	0.000	0.000	0.000
18	A	21	ASN	0	0.107	0.075	17.453	0.872	0.872	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.773	0.915	18.271	-12.303	-12.303	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.066	-0.037	19.928	0.103	0.103	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.043	0.022	16.168	0.088	0.088	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.012	0.001	13.404	1.001	1.001	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.016	-0.001	13.462	0.710	0.710	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.000	-0.018	14.050	0.557	0.557	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.060	0.034	10.339	0.304	0.304	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.030	0.017	9.529	0.016	0.016	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.089	-0.037	9.840	0.873	0.873	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.079	-0.044	10.438	-0.220	-0.220	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.039	-0.017	6.774	0.516	0.516	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.043	-0.006	4.764	3.457	3.577	-0.001	-0.006	-0.113	0.000
31	A	34	GLU	-1	-0.931	-0.955	4.054	38.729	38.989	-0.001	-0.016	-0.243	0.000
32	A	35	VAL	0	-0.061	-0.043	6.023	-1.090	-1.090	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.772	-0.835	9.396	31.424	31.424	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.040	-0.041	11.554	-1.073	-1.073	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.031	0.033	15.123	-0.466	-0.466	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.049	-0.054	18.096	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.052	0.026	21.222	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.009	0.015	23.968	-0.586	-0.586	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.010	-0.002	25.139	0.384	0.384	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.016	0.003	27.166	-0.565	-0.565	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.025	-0.031	28.919	0.281	0.281	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.084	-0.042	30.075	0.082	0.082	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.105	0.067	29.398	-0.206	-0.206	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.018	0.006	31.204	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.030	-0.017	33.739	-0.239	-0.239	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.125	-0.102	31.719	-0.321	-0.321	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.004	-0.010	37.089	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.006	0.010	38.726	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	52	TRP	0	0.023	0.021	34.197	0.220	0.220	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.926	0.961	34.620	-8.263	-8.263	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.042	0.009	31.926	0.247	0.247	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.005	0.014	30.809	-0.309	-0.309	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.008	-0.014	29.308	0.324	0.324	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.005	0.035	22.993	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.010	0.006	27.533	0.155	0.155	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.046	-0.011	26.400	0.304	0.304	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.884	-0.932	25.875	10.787	10.787	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.869	-0.948	25.661	11.373	11.373	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.075	-0.037	20.017	0.629	0.629	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.037	-0.053	21.096	0.595	0.595	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.913	-0.949	21.506	12.503	12.503	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.045	-0.024	18.659	0.686	0.686	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.064	-0.058	14.852	1.602	1.602	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.833	-0.903	16.894	15.076	15.076	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.014	0.000	18.085	0.290	0.290	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.023	-0.016	12.027	0.695	0.695	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.886	0.949	13.761	-14.486	-14.486	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.052	-0.023	15.780	0.163	0.163	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.088	-0.034	13.596	-0.625	-0.625	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.040	-0.019	12.832	1.616	1.616	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.025	-0.016	8.910	2.524	2.524	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.022	-0.013	9.632	1.884	1.884	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.024	0.004	7.004	0.773	0.773	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.045	-0.071	7.106	3.255	3.255	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.827	-0.905	4.695	39.540	39.542	-0.001	-0.007	0.006	0.000
76	A	79	TYR	0	-0.005	-0.018	8.075	-3.329	-3.329	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.023	0.025	10.929	1.021	1.021	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.032	-0.016	13.912	-0.675	-0.675	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.046	0.024	16.363	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.026	0.005	19.979	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.013	-0.008	23.074	-0.333	-0.333	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.034	0.019	25.664	0.426	0.426	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.931	0.984	27.906	-9.393	-9.393	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.854	-0.949	29.770	9.851	9.851	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.975	0.981	29.615	-8.289	-8.289	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.026	-0.010	30.104	0.217	0.217	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.027	0.017	23.109	0.387	0.387	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.009	-0.005	24.818	0.446	0.446	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.027	-0.017	25.329	0.334	0.334	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.035	0.038	23.153	0.275	0.275	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.002	-0.002	20.156	0.613	0.613	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.056	-0.024	20.764	0.580	0.580	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.905	-0.944	21.804	12.390	12.390	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.014	-0.006	17.178	0.504	0.504	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.005	-0.004	17.091	0.967	0.967	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.048	-0.033	17.516	0.407	0.407	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.812	-0.881	17.770	16.104	16.104	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.011	-0.007	12.679	0.720	0.720	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.788	0.880	14.063	-14.969	-14.969	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.047	-0.018	16.026	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	104	GLN	0	-0.058	-0.017	12.334	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.007	-0.017	9.103	0.121	0.121	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.010	0.017	12.801	-0.242	-0.242	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.886	0.933	11.397	-20.931	-20.931	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.029	0.019	11.302	0.367	0.367	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.007	0.003	12.050	-1.565	-1.565	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.056	-0.048	13.742	0.669	0.669	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.012	-0.010	15.089	-0.874	-0.874	0.000	0.000	0.000	0.000
109	A	112	CYS	0	-0.020	-0.027	17.829	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.868	-0.927	21.214	11.515	11.515	0.000	0.000	0.000	0.000
111	A	114	PRO	0	-0.022	-0.026	23.629	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.005	0.006	26.181	-0.459	-0.459	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.032	-0.015	28.808	-0.217	-0.217	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.001	0.005	32.566	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.916	-0.969	35.332	8.270	8.270	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.015	0.009	29.464	0.119	0.119	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.948	0.968	32.320	-8.425	-8.425	0.000	0.000	0.000	0.000
118	A	121	ASN	0	0.026	0.003	29.121	0.386	0.386	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.007	-0.016	27.729	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.854	-0.934	26.661	11.515	11.515	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.026	-0.009	30.122	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.002	0.004	33.311	-0.297	-0.297	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.028	-0.031	35.018	0.092	0.092	0.000	0.000	0.000	0.000
124	A	127	TYR	0	-0.014	-0.009	36.457	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.016	0.017	31.832	0.081	0.081	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.035	-0.017	34.195	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.839	-0.926	35.742	8.032	8.032	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.979	-0.998	36.116	8.646	8.646	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.029	0.002	30.195	0.120	0.120	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.007	0.006	32.294	0.242	0.242	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.035	-0.023	33.165	0.156	0.156	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.039	0.028	28.926	0.110	0.110	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.061	0.015	25.832	0.209	0.209	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.864	0.913	28.803	-8.346	-8.346	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.884	-0.936	30.738	8.861	8.861	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.899	0.963	27.296	-10.941	-10.941	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.003	0.005	23.633	0.313	0.313	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.006	0.000	24.189	0.424	0.424	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.009	-0.002	24.879	0.324	0.324	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.020	0.007	20.157	0.210	0.210	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.015	-0.005	20.318	0.873	0.873	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.767	-0.866	17.406	15.688	15.688	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.058	-0.034	16.318	-0.476	-0.476	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.008	0.018	20.299	0.134	0.134	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.072	-0.053	21.457	0.011	0.011	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.030	0.042	24.354	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.011	0.018	27.986	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.054	0.003	30.514	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.004	-0.004	33.861	-0.095	-0.095	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.739	-0.892	29.426	10.012	10.012	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.017	0.009	31.529	0.026	0.026	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.889	-0.948	32.745	7.738	7.738	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.037	-0.013	34.883	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.025	-0.014	29.582	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.010	-0.014	33.762	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.027	0.006	36.072	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.918	0.963	38.637	-7.848	-7.848	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.909	0.951	39.434	-7.240	-7.240	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.015	0.004	35.352	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.791	0.859	39.849	-7.025	-7.025	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.031	0.006	41.040	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.115	0.046	36.464	0.210	0.210	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.930	-0.970	37.315	7.278	7.278	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.752	-0.839	38.635	7.261	7.261	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.000	0.008	34.580	0.149	0.149	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.024	-0.020	33.004	0.265	0.265	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.894	-0.936	34.088	7.668	7.668	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.018	-0.022	33.312	0.104	0.104	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.023	-0.023	30.106	0.290	0.290	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.792	-0.887	30.397	9.413	9.413	0.000	0.000	0.000	0.000
171	A	174	MET	0	-0.039	-0.013	31.779	0.079	0.079	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.023	0.034	28.815	0.126	0.126	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.050	0.013	25.316	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.136	-0.080	28.030	0.086	0.086	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.044	-0.033	29.523	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.015	0.011	25.798	0.100	0.100	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.006	0.042	22.846	0.295	0.295	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.811	-0.897	20.964	12.340	12.340	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.102	-0.054	20.446	-0.222	-0.222	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.031	0.013	22.511	0.127	0.127	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.021	-0.025	22.803	-0.160	-0.160	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.003	0.012	25.675	0.009	0.009	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.008	-0.021	25.140	-0.355	-0.355	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.026	-0.009	27.804	-0.139	-0.139	0.000	0.000	0.000	0.000
185	A	188	SER	0	0.021	0.003	31.412	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.059	-0.036	34.851	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.026	-0.009	36.399	-0.239	-0.239	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.012	0.001	38.445	0.094	0.094	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.006	0.013	37.136	0.016	0.016	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.054	-0.027	38.224	-0.177	-0.177	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.871	0.928	37.259	-7.723	-7.723	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.043	0.020	40.270	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	196	SER	0	0.031	0.007	40.296	0.118	0.118	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.933	-0.957	39.730	7.181	7.181	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.044	-0.021	35.021	0.236	0.236	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.027	-0.018	32.638	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.002	0.004	33.065	0.173	0.173	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.022	0.014	28.183	0.062	0.062	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.037	-0.030	29.701	-0.156	-0.156	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.027	0.018	26.264	0.282	0.282	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.062	-0.080	26.230	-0.424	-0.424	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.035	0.007	18.854	0.043	0.043	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.864	0.941	24.186	-10.413	-10.413	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.017	0.007	21.201	0.448	0.448	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.913	0.995	20.953	-12.549	-12.549	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.034	-0.084	23.376	0.003	0.003	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.001	0.021	24.695	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.850	-0.916	26.049	10.727	10.727	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.018	-0.009	29.093	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.063	-0.030	30.584	0.074	0.074	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.026	0.021	26.734	0.116	0.116	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.018	0.022	25.974	-0.348	-0.348	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.000	-0.008	26.509	0.371	0.371	0.000	0.000	0.000	0.000
214	A	217	GLN	0	-0.019	-0.002	24.562	0.018	0.018	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.912	0.950	26.987	-8.857	-8.857	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.030	-0.019	25.176	-0.183	-0.183	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.925	0.970	29.393	-8.318	-8.318	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.030	-0.012	25.271	0.126	0.126	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.778	-0.921	30.371	7.997	7.997	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.017	0.014	29.010	0.202	0.202	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.024	-0.009	31.965	-0.287	-0.287	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.946	0.976	33.529	-7.395	-7.395	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.015	0.010	31.674	-0.088	-0.088	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.894	-0.951	34.945	7.425	7.425	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.033	-0.023	35.035	-0.083	-0.083	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.007	0.011	34.527	0.095	0.095	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.000	-0.006	29.510	0.025	0.025	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.005	-0.014	28.508	-0.108	-0.108	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.063	0.032	25.557	0.133	0.133	0.000	0.000	0.000	0.000
230	A	233	THR	0	-0.056	-0.031	23.970	0.435	0.435	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.062	0.037	23.857	0.290	0.290	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.719	-0.864	21.304	12.712	12.712	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.064	-0.031	18.753	0.576	0.576	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.001	-0.018	18.993	0.537	0.537	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.051	0.028	19.185	0.418	0.418	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.015	0.020	15.142	0.672	0.672	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.020	-0.027	14.333	0.839	0.839	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.006	0.019	15.379	0.352	0.352	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.001	0.030	10.565	0.134	0.134	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.046	0.022	10.839	0.772	0.772	0.000	0.000	0.000	0.000
241	A	244	TRP	0	-0.027	-0.030	11.668	0.809	0.809	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.045	-0.042	14.393	-0.121	-0.121	0.000	0.000	0.000	0.000
243	A	246	HIS	0	0.058	0.044	6.601	-1.400	-1.400	0.000	0.000	0.000	0.000
244	A	247	LYS	1	0.876	0.952	10.483	-20.708	-20.708	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.047	-0.039	12.187	-0.576	-0.576	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.061	0.040	13.009	-0.961	-0.961	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.010	-0.011	15.340	-0.595	-0.595	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.002	-0.010	18.634	-0.973	-0.973	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.098	0.053	20.283	0.263	0.263	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.875	0.945	21.638	-10.566	-10.566	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.003	0.002	19.178	-0.102	-0.102	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.020	0.018	17.989	0.097	0.097	0.000	0.000	0.000	0.000
253	A	256	CYS	0	0.007	0.013	19.022	0.118	0.118	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.770	-0.873	21.999	10.635	10.635	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.899	0.968	16.654	-15.365	-15.365	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.013	0.001	18.737	0.231	0.231	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.012	-0.018	20.232	-0.184	-0.184	0.000	0.000	0.000	0.000
258	A	261	SER	0	-0.018	-0.019	23.004	-0.458	-0.458	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.039	0.017	19.938	-0.275	-0.275	0.000	0.000	0.000	0.000
260	A	263	MET	0	-0.009	0.011	21.974	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	264	HIS	0	-0.013	-0.005	23.996	-0.593	-0.593	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.038	-0.026	23.673	-0.486	-0.486	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.012	0.008	22.059	-0.273	-0.273	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.003	0.000	25.340	-0.330	-0.330	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.003	-0.002	28.509	-0.535	-0.535	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.825	0.914	25.216	-11.302	-11.302	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.017	-0.017	27.728	-0.130	-0.130	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.009	0.008	30.262	-0.243	-0.243	0.000	0.000	0.000	0.000
269	A	272	LYS	1	0.939	0.974	32.477	-9.064	-9.064	0.000	0.000	0.000	0.000
270	A	273	CYS	0	-0.053	-0.026	31.510	-0.150	-0.150	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.026	-0.012	34.099	-0.176	-0.176	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.884	0.928	35.684	-7.795	-7.795	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.011	0.019	37.180	-0.166	-0.166	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.888	0.941	34.959	-8.625	-8.625	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.021	0.011	39.021	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.030	0.018	41.520	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.887	-0.961	44.846	6.370	6.370	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.024	-0.009	46.300	-0.088	-0.088	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.045	-0.006	44.057	-0.076	-0.076	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.924	0.961	42.197	-6.863	-6.863	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.029	0.010	37.712	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.022	0.003	38.480	0.049	0.049	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.077	0.012	35.288	0.163	0.163	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.012	0.016	33.756	0.266	0.266	0.000	0.000	0.000	0.000
285	A	288	GLN	0	-0.026	-0.014	33.431	0.207	0.207	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.022	0.004	32.922	0.106	0.106	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.805	-0.840	28.517	10.610	10.610	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.042	0.015	24.082	-0.111	-0.111	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.812	0.921	26.167	-9.566	-9.566	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.025	0.020	20.125	0.212	0.212	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.047	0.028	21.059	0.220	0.220	0.000	0.000	0.000	0.000
292	A	295	GLN	0	-0.016	-0.026	22.053	0.342	0.342	0.000	0.000	0.000	0.000
293	A	296	SER	0	0.003	-0.002	22.232	-0.461	-0.461	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.972	0.997	17.206	-14.685	-14.685	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.917	0.949	18.179	-13.971	-13.971	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.776	-0.877	19.724	11.682	11.682	0.000	0.000	0.000	0.000
297	A	300	ILE	0	-0.028	-0.021	15.590	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.901	-0.959	14.455	16.836	16.836	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.033	-0.024	15.695	0.645	0.645	0.000	0.000	0.000	0.000
300	A	303	PRO	0	-0.063	-0.005	18.266	-0.619	-0.619	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.911	-0.947	21.244	10.900	10.900	0.000	0.000	0.000	0.000
302	A	305	ILE	0	0.002	-0.004	22.067	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	306	VAL	0	-0.022	-0.014	25.505	-0.354	-0.354	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.044	-0.017	26.415	-0.314	-0.314	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.018	-0.008	27.674	0.242	0.242	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.017	-0.012	27.149	-0.230	-0.230	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.051	-0.028	29.073	-0.185	-0.185	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.002	-0.014	29.088	0.167	0.167	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.027	-0.006	31.458	-0.224	-0.224	0.000	0.000	0.000	0.000

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