FMO DATABASE

FMODB ID: MVL8Z

Calculation Name: 5B37-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B37

Chain ID: A

ChEMBL ID:

UniProt ID: W8CV45

Base Structure: X-ray

Registration Date: 2023-06-22

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4902057.21836
FMO2-HF: Nuclear repulsion	4774164.887725
FMO2-HF: Total energy	-127892.330635
FMO2-MP2: Total energy	-128266.201253

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-6.536	-0.745	5.902	-2.286	-9.408	-0.007

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.016

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	5	GLU	-1	-0.922	-0.951	3.212	-1.991	-0.578	0.016	-0.180	-1.250	0.001
4	A	6	THR	0	-0.003	-0.014	2.722	-1.520	0.108	0.435	-0.758	-1.305	-0.005
5	A	7	VAL	0	-0.007	-0.004	2.505	-0.071	0.339	1.354	-0.387	-1.377	-0.001
6	A	8	ARG	1	0.911	0.955	4.838	0.561	0.672	-0.001	-0.010	-0.100	0.000
7	A	9	GLU	-1	-0.906	-0.942	7.832	-0.851	-0.851	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.101	-0.053	7.206	0.129	0.129	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.031	0.023	8.361	0.107	0.107	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.059	-0.024	5.731	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.774	-0.834	7.306	-0.223	-0.223	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.026	-0.023	6.394	0.060	0.060	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.001	-0.007	2.495	-1.202	-0.250	0.589	-0.248	-1.292	-0.001
14	A	16	LEU	0	0.009	0.016	5.045	0.094	0.176	-0.001	-0.001	-0.080	0.000
15	A	17	PHE	0	0.029	0.010	2.443	-0.663	-0.513	1.813	-0.330	-1.633	0.001
16	A	18	CYS	0	-0.059	-0.020	7.498	0.026	0.026	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.016	-0.019	11.322	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.000	0.002	14.038	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.833	0.890	17.869	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.010	0.013	20.850	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.012	0.007	20.619	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.821	-0.898	19.393	0.024	0.024	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.017	0.006	15.628	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.917	0.945	12.235	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.007	-0.010	11.835	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.014	-0.002	5.563	0.027	0.027	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.014	0.016	8.446	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.045	-0.012	6.699	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.021	-0.004	7.976	0.068	0.068	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.046	-0.036	8.656	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.786	-0.891	10.487	-0.204	-0.204	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.094	-0.075	13.557	0.019	0.019	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.002	-0.010	16.238	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.007	0.004	18.568	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.019	0.003	19.738	0.014	0.014	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.036	-0.010	18.523	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.027	0.013	14.420	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.009	0.015	16.457	0.011	0.011	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.020	-0.012	15.405	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.050	-0.006	16.450	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.009	-0.006	15.810	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.792	0.876	15.131	0.229	0.229	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.007	-0.004	16.044	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.035	0.022	16.301	0.007	0.007	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.016	0.024	15.996	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.054	-0.056	12.396	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.013	-0.002	14.222	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.008	0.004	10.129	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.794	-0.892	7.120	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.856	-0.913	6.086	-0.713	-0.713	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.021	-0.010	7.332	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.013	0.004	8.741	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.005	0.008	2.520	-1.122	-0.378	1.692	-0.326	-2.111	-0.002
54	A	56	LYS	1	0.909	0.933	6.229	0.755	0.755	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.787	-0.857	8.135	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.031	0.016	7.574	0.017	0.017	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.017	0.017	3.583	-0.278	0.023	0.005	-0.046	-0.260	0.000
58	A	60	ARG	1	0.910	0.949	7.944	0.429	0.429	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.025	-0.022	11.166	0.057	0.057	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.013	-0.010	9.911	0.011	0.011	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.925	0.971	11.430	0.486	0.486	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.009	-0.009	13.035	0.047	0.047	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.036	-0.019	15.687	0.042	0.042	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.042	0.012	13.913	0.035	0.035	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.058	-0.054	15.309	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.845	0.933	19.160	0.182	0.182	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.002	0.000	19.913	0.018	0.018	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.063	0.036	20.484	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	CYS	0	-0.063	-0.021	22.319	0.015	0.015	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.010	-0.013	24.643	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.073	-0.024	25.838	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.000	0.009	24.045	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.000	0.006	24.164	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.016	-0.027	20.743	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.053	0.055	16.910	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.014	-0.013	15.227	0.012	0.012	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.032	-0.007	12.040	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.700	0.859	11.038	0.256	0.256	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.027	0.029	11.051	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.029	-0.008	9.839	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.021	0.005	12.147	0.014	0.014	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.029	-0.021	10.068	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.000	0.000	14.347	0.021	0.021	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.007	-0.021	18.163	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.013	-0.002	21.398	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.885	-0.919	23.778	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.133	-0.066	22.559	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.860	0.915	22.526	0.067	0.067	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.028	0.008	24.110	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.755	-0.867	24.694	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.805	-0.898	25.299	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.060	-0.020	19.880	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.024	-0.005	20.472	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.841	0.886	21.603	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.058	-0.027	19.906	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.019	-0.010	14.304	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.065	0.026	17.671	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.817	0.887	19.732	0.020	0.020	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.025	-0.003	14.246	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.002	0.000	15.846	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.888	-0.951	17.292	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.033	-0.030	16.626	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.046	-0.014	12.620	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.058	-0.033	16.768	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.029	0.014	20.235	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.798	0.900	13.128	0.157	0.157	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.013	-0.010	14.057	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.001	0.010	16.559	0.019	0.019	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.049	0.040	17.605	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.063	0.010	18.999	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.005	0.003	20.159	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.760	-0.865	18.348	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.020	-0.024	19.677	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.032	-0.021	20.379	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.029	0.005	19.706	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.007	-0.027	23.019	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.066	0.011	26.169	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.806	-0.886	28.423	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.768	-0.830	24.038	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.017	0.004	23.221	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.870	0.917	25.270	0.047	0.047	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.061	-0.043	26.232	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.055	-0.027	20.722	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.025	-0.003	24.134	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.011	-0.003	26.322	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.784	-0.862	25.300	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.004	-0.010	20.831	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.809	0.913	23.568	0.045	0.045	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.008	0.023	20.962	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.036	-0.022	21.340	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.022	0.003	23.133	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	PRO	0	0.081	0.036	31.438	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.016	0.011	33.519	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.009	0.004	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ILE	0	0.057	0.047	33.646	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.012	-0.018	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.054	-0.050	33.467	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.010	0.013	36.716	0.001	0.001	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.057	0.023	33.685	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.022	-0.008	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	PHE	0	-0.008	0.001	35.224	0.001	0.001	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.004	-0.001	36.418	0.002	0.002	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.036	0.000	34.781	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.015	-0.009	35.664	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.890	0.952	38.502	0.054	0.054	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.036	0.028	36.405	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.017	0.019	36.234	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.008	-0.011	37.936	0.002	0.002	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.824	-0.878	41.278	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	160	SER	0	0.026	-0.009	38.131	0.002	0.002	0.000	0.000	0.000	0.000
151	A	161	ARG	1	0.812	0.912	39.765	0.062	0.062	0.000	0.000	0.000	0.000
152	A	162	TRP	0	-0.016	-0.022	41.864	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.060	-0.011	43.578	0.004	0.004	0.000	0.000	0.000	0.000
154	A	164	SER	0	0.005	0.008	45.888	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.859	0.899	44.126	0.048	0.048	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.784	0.876	46.941	0.037	0.037	0.000	0.000	0.000	0.000
157	A	167	LEU	0	0.018	-0.008	43.858	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.747	-0.842	47.963	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.037	-0.018	51.195	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	MET	0	-0.044	-0.007	45.002	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.817	0.906	47.785	0.045	0.045	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.000	-0.007	41.930	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.020	0.024	41.620	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	VAL	0	-0.009	-0.012	39.092	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	175	GLN	0	0.015	-0.001	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.016	0.006	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.045	-0.021	37.913	0.000	0.000	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.070	0.034	37.315	0.003	0.003	0.000	0.000	0.000	0.000
169	A	179	ASN	0	-0.043	-0.044	37.346	0.001	0.001	0.000	0.000	0.000	0.000
170	A	180	VAL	0	0.007	0.012	33.319	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.098	0.053	36.744	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.843	0.911	38.541	0.050	0.050	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.021	0.011	39.887	0.005	0.005	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.019	0.031	37.547	0.001	0.001	0.000	0.000	0.000	0.000
175	A	185	CYS	0	-0.028	-0.018	40.643	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.936	0.976	43.815	0.047	0.047	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.035	-0.027	41.570	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.005	0.000	41.670	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	HIS	0	-0.006	-0.012	45.556	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.916	-0.956	48.027	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	191	HIS	0	-0.105	-0.061	46.373	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.892	-0.942	49.640	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	193	VAL	0	-0.041	-0.015	45.760	0.000	0.000	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.014	-0.015	49.007	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.005	0.000	44.696	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.025	0.022	45.593	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.020	-0.024	43.580	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	198	SER	0	0.012	-0.012	41.466	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	ASP	-1	-0.827	-0.943	39.396	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.030	-0.012	35.908	0.001	0.001	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.838	-0.920	39.357	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	202	PRO	0	0.018	0.008	42.129	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.030	-0.012	42.808	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.841	0.911	42.247	0.046	0.046	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.036	0.018	45.136	0.000	0.000	0.000	0.000	0.000	0.000
196	A	206	GLU	-1	-0.771	-0.870	46.365	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.825	-0.901	46.624	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	208	VAL	0	0.028	0.001	44.526	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.854	0.926	47.969	0.036	0.036	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.909	0.951	50.855	0.035	0.035	0.000	0.000	0.000	0.000
201	A	211	LEU	0	-0.113	-0.048	48.437	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	PHE	0	-0.011	-0.004	46.631	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	GLY	0	0.019	0.026	51.174	0.000	0.000	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.029	-0.002	48.077	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.013	-0.013	49.703	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.036	-0.029	47.105	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.012	0.005	44.637	0.001	0.001	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.865	-0.936	45.187	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	219	PRO	0	-0.061	-0.035	39.806	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	THR	0	-0.037	-0.022	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	221	GLU	-1	-0.842	-0.914	41.784	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.034	-0.017	39.861	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	TYR	0	0.003	0.003	35.709	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	224	SER	0	-0.020	-0.019	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.014	0.014	43.856	0.002	0.002	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.870	-0.932	44.694	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	227	VAL	0	-0.033	-0.010	42.946	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.793	-0.897	44.436	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.067	-0.036	38.916	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	230	PHE	0	0.018	0.002	35.415	0.001	0.001	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.057	0.018	36.324	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	232	PRO	0	-0.009	0.015	32.910	0.002	0.002	0.000	0.000	0.000	0.000
223	A	233	CYS	0	-0.079	-0.049	33.452	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ALA	0	-0.006	0.008	33.563	0.001	0.001	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.004	-0.012	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	236	GLY	0	0.029	0.014	26.604	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	GLY	0	-0.024	-0.029	26.909	0.005	0.005	0.000	0.000	0.000	0.000
228	A	238	ILE	0	0.013	0.009	27.904	0.004	0.004	0.000	0.000	0.000	0.000
229	A	239	LEU	0	-0.019	0.001	29.878	0.006	0.006	0.000	0.000	0.000	0.000
230	A	240	ASN	0	0.056	0.006	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	241	SER	0	0.012	-0.006	30.127	0.004	0.004	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.017	0.002	31.987	0.008	0.008	0.000	0.000	0.000	0.000
233	A	243	THR	0	-0.007	0.009	34.219	0.007	0.007	0.000	0.000	0.000	0.000
234	A	244	ILE	0	-0.021	-0.024	31.474	0.003	0.003	0.000	0.000	0.000	0.000
235	A	245	PRO	0	-0.072	-0.030	35.429	0.002	0.002	0.000	0.000	0.000	0.000
236	A	246	PHE	0	0.031	0.005	38.340	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	LEU	0	-0.020	0.018	35.627	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	GLN	0	-0.011	-0.010	40.007	0.002	0.002	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.024	0.008	39.718	0.001	0.001	0.000	0.000	0.000	0.000
240	A	250	SER	0	0.022	0.004	39.773	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.022	-0.003	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	252	ILE	0	0.004	0.004	33.607	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.011	-0.001	33.777	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	254	GLY	0	0.050	0.022	32.996	0.005	0.005	0.000	0.000	0.000	0.000
245	A	255	ALA	0	0.021	-0.003	31.667	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	256	ALA	0	-0.009	0.022	29.679	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	257	ASN	0	0.056	0.003	22.345	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	258	ASN	0	-0.066	-0.028	21.340	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	259	GLN	0	-0.024	-0.021	24.291	0.007	0.007	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.038	-0.002	25.335	0.007	0.007	0.000	0.000	0.000	0.000
251	A	261	GLU	-1	-0.878	-0.926	24.939	-0.128	-0.128	0.000	0.000	0.000	0.000
252	A	262	ASN	0	-0.006	-0.013	22.404	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.833	-0.904	18.197	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	264	GLN	0	0.037	0.042	21.535	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.004	0.013	23.763	0.013	0.013	0.000	0.000	0.000	0.000
256	A	266	HIS	0	0.027	-0.015	26.426	0.006	0.006	0.000	0.000	0.000	0.000
257	A	267	SER	0	0.015	0.001	25.355	0.011	0.011	0.000	0.000	0.000	0.000
258	A	268	GLN	0	-0.019	-0.015	26.173	0.015	0.015	0.000	0.000	0.000	0.000
259	A	269	MET	0	-0.053	-0.024	29.787	0.009	0.009	0.000	0.000	0.000	0.000
260	A	270	LEU	0	0.000	0.011	31.052	0.006	0.006	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.066	0.033	32.035	0.005	0.005	0.000	0.000	0.000	0.000
262	A	272	LYS	1	0.920	0.960	33.826	0.079	0.079	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.839	0.926	35.700	0.070	0.070	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.031	0.031	37.346	0.004	0.004	0.000	0.000	0.000	0.000
265	A	275	ILE	0	-0.048	-0.009	35.912	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	LEU	0	-0.028	-0.010	35.020	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	277	TYR	0	0.025	0.013	27.308	0.000	0.000	0.000	0.000	0.000	0.000
268	A	278	SER	0	0.053	0.019	31.639	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	PRO	0	-0.009	-0.005	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	280	ASP	-1	-0.776	-0.871	24.782	-0.154	-0.154	0.000	0.000	0.000	0.000
271	A	281	TYR	0	-0.034	-0.031	22.632	0.005	0.005	0.000	0.000	0.000	0.000
272	A	282	VAL	0	0.051	0.020	24.771	0.001	0.001	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.021	0.020	27.181	0.007	0.007	0.000	0.000	0.000	0.000
274	A	284	ASN	0	-0.095	-0.075	26.310	0.003	0.003	0.000	0.000	0.000	0.000
275	A	285	ALA	0	0.023	0.022	26.631	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	GLY	0	0.022	0.014	27.570	0.003	0.003	0.000	0.000	0.000	0.000
277	A	287	GLY	0	-0.016	0.000	28.673	0.005	0.005	0.000	0.000	0.000	0.000
278	A	288	LEU	0	-0.028	-0.021	22.245	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	ILE	0	0.059	0.027	26.085	0.001	0.001	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.059	-0.007	28.673	0.009	0.009	0.000	0.000	0.000	0.000
281	A	291	VAL	0	0.055	0.018	23.859	0.003	0.003	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.060	0.004	24.799	0.003	0.003	0.000	0.000	0.000	0.000
283	A	293	ASN	0	-0.055	-0.061	26.689	0.008	0.008	0.000	0.000	0.000	0.000
284	A	294	GLU	-1	-0.936	-0.964	28.684	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	295	MET	0	-0.047	-0.017	22.765	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	ILE	0	-0.042	-0.003	27.540	0.003	0.003	0.000	0.000	0.000	0.000
287	A	297	GLY	0	-0.023	0.008	29.966	0.005	0.005	0.000	0.000	0.000	0.000
288	A	298	TYR	0	-0.075	-0.058	32.346	0.001	0.001	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.761	-0.881	34.439	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.895	-0.952	36.596	-0.050	-0.050	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.833	-0.881	38.576	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	302	LYS	1	0.790	0.868	35.182	0.047	0.047	0.000	0.000	0.000	0.000
293	A	303	ALA	0	0.060	0.037	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	304	PHE	0	-0.038	-0.037	34.815	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	305	LYS	1	0.789	0.893	36.943	0.049	0.049	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.053	0.023	30.830	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	307	VAL	0	0.014	0.016	32.582	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	308	HIS	0	0.009	-0.001	33.720	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	ASN	0	0.015	0.004	30.650	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	ILE	0	-0.027	0.007	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	311	TYR	0	-0.018	-0.009	32.173	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.864	-0.941	34.211	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.026	-0.020	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	314	LEU	0	-0.037	-0.012	30.649	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.007	0.013	32.697	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ALA	0	0.006	0.012	31.692	0.001	0.001	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.031	-0.020	27.707	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	318	PHE	0	-0.003	-0.020	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	319	GLU	-1	-0.808	-0.880	34.142	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	320	ILE	0	0.038	0.023	28.547	0.000	0.000	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.029	-0.017	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.734	0.835	32.193	0.066	0.066	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.973	-0.982	33.626	-0.072	-0.072	0.000	0.000	0.000	0.000
314	A	324	GLN	0	-0.010	0.000	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	325	GLY	0	-0.012	0.019	32.001	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.077	-0.032	27.990	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	327	THR	0	-0.035	-0.049	26.516	0.003	0.003	0.000	0.000	0.000	0.000
318	A	328	THR	0	0.044	-0.010	28.427	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	329	ASN	0	0.013	-0.002	23.872	0.005	0.005	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.816	-0.887	23.667	-0.173	-0.173	0.000	0.000	0.000	0.000
321	A	331	ALA	0	0.017	0.021	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	332	ALA	0	-0.001	-0.006	24.909	0.001	0.001	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.738	0.840	19.381	0.218	0.218	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.989	0.989	21.599	0.128	0.128	0.000	0.000	0.000	0.000
325	A	335	LEU	0	0.018	0.023	23.591	0.003	0.003	0.000	0.000	0.000	0.000
326	A	336	ALA	0	-0.022	-0.017	20.513	0.005	0.005	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.835	-0.894	18.233	-0.227	-0.227	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.822	-0.908	20.556	-0.112	-0.112	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.776	0.888	23.659	0.120	0.120	0.000	0.000	0.000	0.000
330	A	340	ILE	0	0.006	0.002	17.100	0.006	0.006	0.000	0.000	0.000	0.000
331	A	341	ASN	0	-0.081	-0.054	20.157	0.001	0.001	0.000	0.000	0.000	0.000
332	A	342	ASN	0	-0.099	-0.049	22.029	0.017	0.017	0.000	0.000	0.000	0.000
333	A	343	SER	0	-0.081	-0.029	22.193	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)