FMO DATABASE

FMODB ID: 2N29R

Calculation Name: 1V43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V43

Chain ID: A

ChEMBL ID:

UniProt ID: O57758

Base Structure: X-ray

Registration Date: 2023-09-21

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5757506.143586
FMO2-HF: Nuclear repulsion	5612000.025906
FMO2-HF: Total energy	-145506.11768
FMO2-MP2: Total energy	-145928.682219

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:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.433	-14.071	12.964	-7.197	-7.127	-0.062

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.029

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	9	LYS	1	0.857	0.919	2.763	0.163	3.818	0.431	-1.969	-2.116	-0.004
4	A	10	MET	0	0.009	0.008	5.287	0.168	0.222	-0.001	-0.003	-0.049	0.000
5	A	11	VAL	0	-0.002	0.000	8.294	0.127	0.127	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.825	-0.889	11.239	-0.307	-0.307	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.032	-0.015	14.780	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.871	0.952	17.405	0.392	0.392	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.020	-0.009	21.048	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.865	-0.953	24.025	-0.205	-0.205	0.000	0.000	0.000	0.000
11	A	17	ASN	0	0.000	-0.021	27.111	0.011	0.011	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.014	0.020	25.186	0.005	0.005	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.032	-0.012	29.546	0.013	0.013	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.804	0.901	31.063	0.195	0.195	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.892	0.941	33.344	0.142	0.142	0.000	0.000	0.000	0.000
16	A	22	PHE	0	-0.013	0.002	32.235	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.022	0.009	37.855	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.004	-0.007	41.203	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.002	0.014	36.920	0.001	0.001	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.004	-0.010	36.601	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.022	-0.001	34.078	0.002	0.002	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.039	-0.026	29.590	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.020	-0.029	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.850	0.920	32.577	0.140	0.140	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.015	0.015	26.297	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.022	-0.010	27.533	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.003	-0.010	22.297	0.010	0.010	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.041	0.036	20.051	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	35	ILE	0	-0.043	-0.030	16.843	0.025	0.025	0.000	0.000	0.000	0.000
30	A	36	LYS	1	1.004	0.988	16.291	0.168	0.168	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.898	-0.949	11.229	-0.460	-0.460	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.040	0.016	10.671	0.058	0.058	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.841	-0.861	11.321	-0.220	-0.220	0.000	0.000	0.000	0.000
34	A	40	PHE	0	0.003	0.001	14.715	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.003	-0.008	16.721	0.050	0.050	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.011	0.009	19.700	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.040	-0.021	22.649	0.017	0.017	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.022	0.008	25.298	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.059	0.010	28.452	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.059	0.048	31.886	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.013	-0.019	33.830	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.013	0.009	34.012	0.006	0.006	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.084	0.015	31.711	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.119	0.051	31.722	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.854	0.923	27.312	0.171	0.171	0.000	0.000	0.000	0.000
46	A	52	THR	0	0.009	-0.001	26.645	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.034	-0.015	26.906	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.036	0.003	24.442	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.029	0.021	20.289	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.873	0.923	22.532	0.218	0.218	0.000	0.000	0.000	0.000
51	A	57	MET	0	-0.023	0.008	24.018	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	58	ILE	0	-0.016	-0.007	19.018	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.032	-0.029	19.214	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.064	0.009	20.103	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.116	-0.048	22.351	0.022	0.022	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.858	-0.918	24.770	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.776	-0.893	25.693	-0.307	-0.307	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.044	0.000	26.847	0.016	0.016	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.077	-0.037	29.809	0.006	0.006	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.789	-0.891	32.176	-0.133	-0.133	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.048	0.020	29.708	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.849	0.932	24.772	0.225	0.225	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.007	-0.001	20.579	0.002	0.002	0.000	0.000	0.000	0.000
64	A	70	TYR	0	0.019	0.009	19.591	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	71	PHE	0	-0.024	-0.016	14.112	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.016	0.004	14.764	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.895	-0.961	15.444	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.838	0.927	13.993	0.726	0.726	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.766	-0.839	18.628	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.047	-0.050	16.852	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.034	-0.043	20.271	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.003	0.007	23.670	0.008	0.008	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.024	0.011	18.243	0.008	0.008	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.024	0.009	20.465	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.067	0.038	19.053	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.769	0.866	16.392	0.337	0.337	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.798	-0.891	14.942	-0.539	-0.539	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.854	0.949	15.083	0.403	0.403	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.092	-0.032	9.798	0.032	0.032	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.041	0.047	11.452	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.044	-0.046	12.129	0.042	0.042	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.025	0.007	14.190	0.018	0.018	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.021	-0.015	16.425	0.016	0.016	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.012	-0.024	18.960	0.020	0.020	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.144	-0.085	22.746	0.018	0.018	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.067	0.033	25.946	0.017	0.017	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.053	0.053	27.834	0.007	0.007	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.021	-0.020	27.739	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.009	0.021	27.763	0.009	0.009	0.000	0.000	0.000	0.000
90	A	96	TRP	0	-0.003	-0.015	25.056	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	97	PRO	0	0.019	0.009	23.968	0.011	0.011	0.000	0.000	0.000	0.000
92	A	98	HIS	0	0.024	-0.006	26.534	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.033	0.003	21.313	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	THR	0	0.059	0.030	21.226	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.012	0.012	18.333	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.013	-0.049	15.942	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.802	-0.915	16.932	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	104	ASN	0	-0.058	-0.020	18.453	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.004	-0.023	12.792	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.048	0.037	13.687	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.008	-0.007	15.019	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.042	-0.017	13.132	0.009	0.009	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.003	0.025	9.396	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.768	0.877	13.591	0.225	0.225	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.065	0.023	16.150	0.027	0.027	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.911	0.969	10.422	1.092	1.092	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.927	0.949	14.575	0.281	0.281	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.015	0.006	8.043	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.080	0.043	11.847	0.024	0.024	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.996	0.981	13.454	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.852	-0.924	14.207	0.161	0.161	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.824	-0.897	6.536	0.599	0.599	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.046	-0.037	9.583	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.771	-0.835	11.713	0.143	0.143	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.886	0.940	5.349	-1.767	-1.767	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.779	0.874	3.911	2.764	2.873	-0.001	-0.014	-0.093	0.000
117	A	123	VAL	0	0.005	0.010	8.153	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.857	0.913	11.629	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	125	TRP	0	0.014	0.010	4.206	-0.552	-0.281	-0.001	-0.025	-0.246	0.000
120	A	126	ALA	0	0.015	0.002	9.319	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.014	-0.026	10.219	0.013	0.013	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.835	-0.923	10.744	0.287	0.287	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.027	-0.004	7.144	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.063	-0.026	11.832	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.038	0.003	14.855	0.021	0.021	0.000	0.000	0.000	0.000
126	A	132	ILE	0	-0.053	-0.032	15.967	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.830	-0.919	15.697	0.083	0.083	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.873	-0.921	17.996	0.086	0.086	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.074	-0.057	20.741	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.018	0.021	16.122	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.007	-0.004	20.275	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.886	0.959	23.445	0.004	0.004	0.000	0.000	0.000	0.000
133	A	139	TYR	0	0.054	0.012	24.167	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.004	-0.007	24.252	0.005	0.005	0.000	0.000	0.000	0.000
135	A	141	ALA	0	0.017	0.011	26.488	0.003	0.003	0.000	0.000	0.000	0.000
136	A	142	GLN	0	0.022	0.024	28.754	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.068	-0.025	22.867	0.008	0.008	0.000	0.000	0.000	0.000
138	A	144	SER	0	-0.026	0.004	27.092	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.019	-0.020	27.178	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.051	0.013	23.561	0.008	0.008	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.023	0.026	22.326	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.891	0.936	20.463	0.198	0.198	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.023	0.009	21.072	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.899	0.914	18.033	0.044	0.044	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.008	0.005	16.860	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.049	-0.024	16.942	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.039	0.018	13.702	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.061	0.036	12.495	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.905	0.946	11.928	0.247	0.247	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.017	0.006	12.719	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.047	0.021	8.446	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.006	0.034	7.770	-0.458	-0.458	0.000	0.000	0.000	0.000
153	A	159	VAL	0	-0.071	-0.049	7.402	-0.160	-0.160	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.867	-0.903	1.858	-14.839	-17.566	12.536	-5.186	-4.623	-0.058
155	A	161	PRO	0	-0.084	-0.021	5.897	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.779	-0.887	8.290	-2.434	-2.434	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.009	-0.011	9.673	0.201	0.201	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.032	0.001	11.644	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.017	0.001	13.656	0.107	0.107	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.018	-0.005	15.472	0.028	0.028	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.823	-0.926	19.649	-0.240	-0.240	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.739	-0.851	23.402	-0.176	-0.176	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.013	-0.010	20.661	0.012	0.012	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.010	-0.015	21.888	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.005	0.010	25.531	0.021	0.021	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.035	-0.014	28.596	0.008	0.008	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.035	0.016	25.008	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.841	-0.914	29.738	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.065	0.016	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.974	0.988	30.571	0.041	0.041	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.014	-0.005	25.699	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.826	0.889	26.177	0.150	0.150	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.030	0.010	25.527	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.011	-0.003	24.698	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	181	MET	0	-0.004	-0.003	19.567	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.829	0.906	20.704	0.117	0.117	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.019	0.005	20.239	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.911	-0.949	17.422	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.008	-0.025	16.290	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.802	0.895	15.322	0.174	0.174	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.982	0.985	15.121	0.039	0.039	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.013	0.013	10.568	0.019	0.019	0.000	0.000	0.000	0.000
183	A	189	GLN	0	-0.028	-0.031	10.655	0.046	0.046	0.000	0.000	0.000	0.000
184	A	190	GLN	0	0.012	0.003	10.795	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.861	0.949	8.379	-0.188	-0.188	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.058	-0.042	5.772	0.099	0.099	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.905	0.951	6.354	0.155	0.155	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.045	0.039	8.067	-0.116	-0.116	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.004	-0.015	8.990	0.173	0.173	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.042	-0.018	12.209	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.004	0.018	14.954	0.074	0.074	0.000	0.000	0.000	0.000
192	A	198	TYR	0	-0.017	-0.057	18.549	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	199	VAL	0	-0.003	0.011	20.901	0.031	0.031	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.003	-0.028	24.461	0.005	0.005	0.000	0.000	0.000	0.000
195	A	201	HIS	0	-0.050	-0.027	27.176	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.839	-0.915	29.190	-0.117	-0.117	0.000	0.000	0.000	0.000
197	A	203	GLN	0	0.100	0.040	29.124	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.039	0.027	29.544	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.747	-0.805	24.960	-0.186	-0.186	0.000	0.000	0.000	0.000
200	A	206	ALA	0	0.004	-0.015	25.078	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.037	-0.008	24.886	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.089	-0.043	23.529	0.008	0.008	0.000	0.000	0.000	0.000
203	A	209	MET	0	-0.052	-0.020	19.621	0.004	0.004	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.021	0.028	19.917	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.860	-0.911	16.656	-0.224	-0.224	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.742	0.818	20.163	0.265	0.265	0.000	0.000	0.000	0.000
207	A	213	ILE	0	-0.004	0.002	22.475	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.027	0.007	25.147	0.011	0.011	0.000	0.000	0.000	0.000
209	A	215	VAL	0	0.010	0.008	26.728	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	216	MET	0	-0.020	-0.019	28.719	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	217	ASN	0	0.032	-0.004	31.810	0.003	0.003	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.930	0.963	35.413	0.102	0.102	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.048	0.038	33.556	0.003	0.003	0.000	0.000	0.000	0.000
214	A	220	GLN	0	-0.010	0.003	33.370	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.001	-0.001	27.628	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.017	0.001	31.392	0.007	0.007	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.035	0.027	30.689	0.009	0.009	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.017	-0.009	23.192	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	225	GLY	0	-0.004	0.005	26.177	0.009	0.009	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.004	-0.025	24.580	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.066	0.011	24.278	0.008	0.008	0.000	0.000	0.000	0.000
222	A	228	THR	0	0.021	0.004	27.388	0.006	0.006	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.875	-0.899	27.047	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.020	-0.011	28.897	0.004	0.004	0.000	0.000	0.000	0.000
225	A	231	TYR	0	-0.056	-0.052	31.361	0.004	0.004	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.003	-0.015	33.184	0.005	0.005	0.000	0.000	0.000	0.000
227	A	233	ARG	1	0.911	0.957	31.810	0.079	0.079	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.029	0.060	34.795	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.017	-0.042	34.399	0.006	0.006	0.000	0.000	0.000	0.000
230	A	236	SER	0	0.005	-0.020	36.956	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.079	0.053	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	238	PHE	0	0.017	0.000	35.215	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.035	-0.028	33.269	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	ALA	0	-0.010	-0.019	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	241	THR	0	-0.009	-0.003	38.133	0.002	0.002	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.011	0.008	32.614	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.026	-0.034	30.660	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	244	GLY	0	-0.004	0.004	34.470	0.006	0.006	0.000	0.000	0.000	0.000
239	A	245	ALA	0	-0.004	-0.005	36.195	0.001	0.001	0.000	0.000	0.000	0.000
240	A	246	PRO	0	-0.019	-0.043	38.681	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	GLU	-1	-0.916	-0.933	40.132	-0.079	-0.079	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.065	-0.024	39.656	0.004	0.004	0.000	0.000	0.000	0.000
243	A	249	ASN	0	-0.001	0.010	42.528	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	250	ILE	0	0.008	-0.005	43.231	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.001	-0.005	47.299	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.820	-0.878	50.895	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.033	-0.021	52.121	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	SER	0	-0.002	-0.011	54.554	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.034	-0.013	53.186	0.001	0.001	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.046	0.022	56.208	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	ASP	-1	-0.922	-0.946	58.068	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.054	0.018	56.890	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	TYR	0	-0.106	-0.069	56.211	0.001	0.001	0.000	0.000	0.000	0.000
254	A	260	LEU	0	0.001	0.017	51.125	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLU	-1	-0.892	-0.942	55.796	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.073	0.039	56.711	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.827	0.904	54.960	0.046	0.046	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.075	0.042	59.755	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	PHE	0	-0.048	-0.036	54.464	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	ARG	1	0.848	0.908	58.170	0.027	0.027	0.000	0.000	0.000	0.000
261	A	267	ILE	0	-0.048	-0.030	52.323	0.001	0.001	0.000	0.000	0.000	0.000
262	A	268	GLU	-1	-0.812	-0.886	55.828	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.006	-0.001	51.045	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	270	PRO	0	-0.034	-0.021	51.052	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	GLN	0	-0.010	-0.014	52.729	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	272	ASP	-1	-0.922	-0.953	50.163	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	273	LEU	0	0.004	0.017	43.455	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	MET	0	-0.061	-0.032	46.777	0.001	0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.747	-0.871	48.989	-0.036	-0.036	0.000	0.000	0.000	0.000
270	A	276	LEU	0	-0.057	-0.013	45.137	0.001	0.001	0.000	0.000	0.000	0.000
271	A	277	LEU	0	0.019	-0.006	48.491	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	278	LYS	1	0.956	0.972	51.232	0.035	0.035	0.000	0.000	0.000	0.000
273	A	279	ASP	-1	-0.964	-0.969	51.334	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	280	TYR	0	-0.092	-0.096	48.852	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	281	VAL	0	-0.004	0.020	54.094	0.000	0.000	0.000	0.000	0.000	0.000
276	A	282	GLY	0	-0.018	-0.010	57.183	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.886	0.944	54.738	0.046	0.046	0.000	0.000	0.000	0.000
278	A	284	THR	0	-0.016	-0.017	53.896	0.000	0.000	0.000	0.000	0.000	0.000
279	A	285	VAL	0	-0.037	-0.014	49.707	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	286	LEU	0	-0.015	-0.008	46.921	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	PHE	0	0.051	0.017	47.490	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.040	0.014	44.929	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.023	-0.017	44.351	0.001	0.001	0.000	0.000	0.000	0.000
284	A	290	ARG	1	0.874	0.949	36.292	0.076	0.076	0.000	0.000	0.000	0.000
285	A	291	PRO	0	0.057	0.038	42.358	0.003	0.003	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.807	-0.890	38.577	-0.059	-0.059	0.000	0.000	0.000	0.000
287	A	293	HIS	0	-0.072	-0.035	38.540	0.001	0.001	0.000	0.000	0.000	0.000
288	A	294	MET	0	-0.004	0.008	43.609	0.001	0.001	0.000	0.000	0.000	0.000
289	A	295	THR	0	0.031	0.009	46.532	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.006	-0.002	49.055	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.839	-0.923	52.613	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	298	GLY	0	-0.044	-0.010	55.166	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.012	-0.012	49.626	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.040	-0.018	47.068	0.001	0.001	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.815	-0.894	43.536	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	302	LEU	0	-0.040	-0.021	38.738	0.002	0.002	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.062	-0.031	42.528	0.003	0.003	0.000	0.000	0.000	0.000
298	A	304	HIS	0	0.002	-0.012	44.325	0.001	0.001	0.000	0.000	0.000	0.000
299	A	305	MET	0	-0.018	0.017	45.556	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.885	0.941	42.668	0.031	0.031	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.824	0.895	46.775	0.033	0.033	0.000	0.000	0.000	0.000
302	A	308	THR	0	-0.008	-0.008	49.096	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.046	0.037	51.506	0.001	0.001	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.913	0.956	53.362	0.023	0.023	0.000	0.000	0.000	0.000
305	A	311	LEU	0	0.031	0.016	53.926	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	ILE	0	-0.051	-0.022	57.059	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.075	0.049	58.330	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	LYS	1	0.917	0.974	59.244	0.026	0.026	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.017	-0.008	54.937	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.801	-0.893	55.971	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	317	PHE	0	-0.022	-0.018	51.186	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	VAL	0	0.003	0.000	51.464	0.000	0.000	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.829	-0.871	46.044	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	320	ALA	0	0.003	-0.004	48.108	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	LEU	0	0.008	-0.009	43.329	0.001	0.001	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.008	0.021	44.628	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	THR	0	-0.049	-0.049	40.194	0.002	0.002	0.000	0.000	0.000	0.000
318	A	324	ASP	-1	-0.847	-0.925	40.418	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	325	THR	0	-0.019	-0.025	43.828	0.000	0.000	0.000	0.000	0.000	0.000
320	A	326	ILE	0	-0.021	-0.013	43.116	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	LEU	0	0.002	0.007	47.447	0.001	0.001	0.000	0.000	0.000	0.000
322	A	328	HIS	0	-0.045	-0.025	49.116	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	329	VAL	0	-0.007	-0.017	52.153	0.002	0.002	0.000	0.000	0.000	0.000
324	A	330	LYS	1	0.861	0.919	54.332	0.033	0.033	0.000	0.000	0.000	0.000
325	A	331	PHE	0	-0.024	-0.025	52.300	0.002	0.002	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.023	0.026	56.887	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	333	ASP	-1	-0.940	-0.988	60.063	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	334	GLU	-1	-0.905	-0.947	53.756	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.035	-0.011	52.898	0.002	0.002	0.000	0.000	0.000	0.000
330	A	336	VAL	0	-0.005	0.011	49.828	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	337	LYS	1	0.852	0.905	45.699	0.056	0.056	0.000	0.000	0.000	0.000
332	A	338	VAL	0	0.020	-0.001	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.805	0.907	38.922	0.053	0.053	0.000	0.000	0.000	0.000
334	A	340	LEU	0	0.003	0.010	44.903	0.001	0.001	0.000	0.000	0.000	0.000
335	A	341	PRO	0	0.043	0.021	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	342	GLY	0	0.006	0.016	43.554	0.002	0.002	0.000	0.000	0.000	0.000
337	A	343	HIS	0	-0.003	0.016	45.409	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	344	ILE	0	0.008	-0.013	48.484	0.002	0.002	0.000	0.000	0.000	0.000
339	A	345	PRO	0	-0.016	-0.005	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	346	ILE	0	-0.054	-0.024	53.504	0.001	0.001	0.000	0.000	0.000	0.000
341	A	347	GLU	-1	-0.906	-0.957	55.887	-0.024	-0.024	0.000	0.000	0.000	0.000
342	A	348	PRO	0	0.005	-0.011	57.297	0.000	0.000	0.000	0.000	0.000	0.000
343	A	349	GLY	0	-0.017	0.006	59.258	0.001	0.001	0.000	0.000	0.000	0.000
344	A	350	ARG	1	0.909	0.967	58.008	0.023	0.023	0.000	0.000	0.000	0.000
345	A	351	GLU	-1	-0.894	-0.967	60.053	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	352	VAL	0	-0.043	-0.032	55.322	0.001	0.001	0.000	0.000	0.000	0.000
347	A	353	LYS	1	0.848	0.916	57.347	0.019	0.019	0.000	0.000	0.000	0.000
348	A	354	VAL	0	0.022	0.017	51.625	0.000	0.000	0.000	0.000	0.000	0.000
349	A	355	ILE	0	-0.069	-0.038	50.913	0.001	0.001	0.000	0.000	0.000	0.000
350	A	356	MET	0	0.016	0.017	48.937	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	357	ASP	-1	-0.776	-0.911	44.600	-0.033	-0.033	0.000	0.000	0.000	0.000
352	A	358	LEU	0	-0.012	-0.028	46.004	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	359	ASP	-1	-0.849	-0.903	43.195	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	360	MET	0	-0.082	-0.033	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	361	ILE	0	-0.024	0.004	42.693	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	362	HIS	1	0.796	0.893	38.680	0.061	0.061	0.000	0.000	0.000	0.000
357	A	363	VAL	0	0.074	0.033	43.961	0.002	0.002	0.000	0.000	0.000	0.000
358	A	364	PHE	0	0.014	0.003	40.205	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	365	ASP	-1	-0.720	-0.807	45.393	-0.059	-0.059	0.000	0.000	0.000	0.000
360	A	366	LYS	1	0.908	0.929	46.892	0.049	0.049	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.952	-0.956	49.149	-0.058	-0.058	0.000	0.000	0.000	0.000
362	A	368	THR	0	-0.117	-0.094	44.114	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	369	GLU	-1	-0.926	-0.964	43.260	-0.084	-0.084	0.000	0.000	0.000	0.000
364	A	370	LYS	1	0.917	0.951	39.499	0.088	0.088	0.000	0.000	0.000	0.000
365	A	371	ALA	0	-0.045	-0.026	39.807	0.004	0.004	0.000	0.000	0.000	0.000
366	A	372	ILE	0	-0.048	0.001	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	373	VAL	0	-0.065	-0.032	40.609	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)