FMO DATABASE

FMODB ID: 94ZJ2

Calculation Name: 4D28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D28

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LDI3

Base Structure: X-ray

Registration Date: 2023-09-19

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3986431.383531
FMO2-HF: Nuclear repulsion	3875563.208629
FMO2-HF: Total energy	-110868.174902
FMO2-MP2: Total energy	-111195.68174

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:8:VAL)

Summations of interaction energy for fragment #1(A:8: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.
22.431	-47.156	113.568	-27.346	-16.637	-0.03

Interaction energy analysis for fragmet #1(A:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.013

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	10	LYS	1	0.990	0.989	3.493	-0.999	1.180	0.005	-0.957	-1.227	0.004
4	A	11	TYR	0	-0.012	-0.011	2.235	-1.327	1.530	1.809	-1.646	-3.019	0.003
5	A	12	GLU	-1	-0.893	-0.947	1.651	23.094	-49.279	105.645	-23.433	-9.840	-0.043
6	A	13	VAL	0	-0.084	-0.040	2.037	2.643	0.167	6.111	-1.275	-2.361	0.006
7	A	14	GLY	0	0.074	0.038	4.503	0.251	0.338	-0.001	-0.018	-0.068	0.000
8	A	15	ARG	1	0.862	0.884	7.777	0.205	0.205	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.014	-0.056	10.528	0.020	0.020	0.000	0.000	0.000	0.000
10	A	17	ILE	0	-0.062	0.009	12.346	0.028	0.028	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.104	0.075	15.017	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.915	-0.967	16.526	-0.198	-0.198	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.030	0.018	17.110	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.073	-0.054	15.396	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	22	PHE	0	-0.020	-0.007	14.756	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.016	0.008	15.104	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	24	LYS	1	0.971	0.983	10.860	0.208	0.208	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.061	0.037	11.455	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.876	0.956	6.532	0.499	0.499	0.000	0.000	0.000	0.000
20	A	27	PHE	0	0.050	0.047	9.502	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.028	-0.017	5.742	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.992	1.040	6.721	1.070	1.070	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.023	-0.012	5.696	-1.078	-1.078	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.013	-0.010	4.017	0.248	0.387	-0.001	-0.017	-0.122	0.000
25	A	32	ASP	-1	-0.941	-0.946	6.773	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.111	-0.078	8.892	0.066	0.066	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.031	-0.048	9.532	0.096	0.096	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.843	-0.885	10.570	-0.533	-0.533	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.025	-0.031	9.764	-0.359	-0.359	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.052	-0.022	8.222	0.081	0.081	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.046	0.030	9.879	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.036	-0.028	5.236	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	40	LYS	1	0.983	1.009	9.256	0.450	0.450	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.065	-0.030	6.035	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	42	MET	0	0.071	0.038	10.179	0.039	0.039	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.007	0.012	12.098	0.016	0.016	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.908	0.953	12.280	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.082	-0.069	14.788	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.090	0.033	17.801	0.008	0.008	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.029	0.035	16.187	0.000	0.000	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.027	-0.022	17.288	0.004	0.004	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.870	0.961	19.328	0.019	0.019	0.000	0.000	0.000	0.000
43	A	50	ASN	0	0.114	0.055	22.989	0.012	0.012	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.979	0.990	24.682	0.058	0.058	0.000	0.000	0.000	0.000
45	A	52	MET	0	-0.020	-0.013	25.116	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.035	0.041	20.747	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.887	-0.956	22.262	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	55	GLN	0	-0.038	-0.023	24.331	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	56	ILE	0	0.022	0.011	19.248	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.887	0.955	19.119	0.092	0.092	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.951	0.971	20.836	0.092	0.092	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.807	-0.923	23.092	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.016	-0.003	16.298	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	61	SER	0	-0.002	-0.016	19.008	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	62	ILE	0	0.011	0.013	19.972	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	63	MET	0	0.004	-0.001	19.233	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.858	0.957	13.794	0.440	0.440	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.007	-0.013	18.105	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.044	0.002	21.282	0.021	0.021	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.851	0.906	19.191	0.288	0.288	0.000	0.000	0.000	0.000
61	A	68	HIS	0	0.056	0.026	23.160	0.014	0.014	0.000	0.000	0.000	0.000
62	A	69	PRO	0	-0.015	0.001	23.979	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.047	-0.057	25.553	0.005	0.005	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.007	0.022	21.831	0.005	0.005	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.007	0.014	17.611	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.924	0.973	17.239	0.461	0.461	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.042	0.035	13.589	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.057	-0.024	11.702	0.025	0.025	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.891	-0.983	10.439	-0.767	-0.767	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.028	-0.019	10.972	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	78	LEU	0	0.038	0.031	4.911	0.040	0.040	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.049	0.032	8.089	0.115	0.115	0.000	0.000	0.000	0.000
73	A	80	SER	0	-0.026	-0.028	7.102	0.133	0.133	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.973	0.971	8.942	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.023	0.007	10.215	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.887	0.926	7.911	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.030	0.053	9.508	0.030	0.030	0.000	0.000	0.000	0.000
78	A	85	TYR	0	-0.026	-0.020	5.664	0.058	0.058	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.064	0.034	8.694	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.009	0.015	7.713	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.003	-0.012	10.182	0.141	0.141	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.839	-0.912	12.667	-0.515	-0.515	0.000	0.000	0.000	0.000
83	A	90	PHE	0	-0.020	-0.010	13.110	0.012	0.012	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.013	-0.004	15.595	0.025	0.025	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.030	-0.039	19.264	0.006	0.006	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.015	-0.012	20.825	0.016	0.016	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.052	0.037	22.760	0.017	0.017	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.809	-0.916	23.799	-0.190	-0.190	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.040	-0.036	26.394	0.011	0.011	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.001	-0.032	29.452	0.010	0.010	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.789	-0.873	27.950	-0.157	-0.157	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.807	0.959	31.164	0.151	0.151	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.049	-0.027	33.340	0.008	0.008	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.015	0.021	33.635	0.008	0.008	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.087	-0.031	32.545	0.010	0.010	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.879	0.935	36.438	0.118	0.118	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.012	0.030	39.263	0.005	0.005	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.937	0.980	39.100	0.069	0.069	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.004	0.006	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.944	0.955	39.950	0.089	0.089	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.773	-0.904	41.436	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.821	-0.900	42.080	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.895	-0.942	37.000	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.048	-0.034	37.431	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.857	0.930	37.607	0.082	0.082	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.894	0.963	33.619	0.136	0.136	0.000	0.000	0.000	0.000
107	A	114	TYR	0	-0.039	-0.110	30.889	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	PHE	0	0.089	0.055	33.369	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	116	GLN	0	0.023	0.005	35.171	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.024	0.027	30.251	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.045	0.023	30.223	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.036	0.015	31.455	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.847	-0.887	32.202	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.020	-0.009	27.550	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.038	0.017	29.079	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.022	-0.016	30.520	0.003	0.003	0.000	0.000	0.000	0.000
117	A	124	HIS	0	-0.056	-0.015	27.056	0.017	0.017	0.000	0.000	0.000	0.000
118	A	125	CYS	0	0.013	0.029	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	HIS	0	-0.036	-0.003	28.438	0.010	0.010	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.156	-0.099	31.247	0.006	0.006	0.000	0.000	0.000	0.000
121	A	128	LYS	1	0.885	0.937	27.021	0.179	0.179	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.010	0.019	29.090	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.047	-0.020	24.775	0.003	0.003	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.042	-0.043	28.145	0.006	0.006	0.000	0.000	0.000	0.000
125	A	132	HIS	0	-0.024	-0.023	24.682	0.004	0.004	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.858	0.913	27.016	0.127	0.127	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.894	-0.934	26.674	-0.138	-0.138	0.000	0.000	0.000	0.000
128	A	135	LEU	0	-0.054	-0.016	27.437	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.904	0.967	24.634	0.194	0.194	0.000	0.000	0.000	0.000
130	A	137	PRO	0	-0.009	-0.033	27.826	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.815	-0.906	24.017	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.013	-0.009	23.359	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.049	-0.010	24.077	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.024	0.014	20.339	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	142	LEU	0	0.015	0.027	24.637	0.013	0.013	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.804	-0.891	23.132	-0.262	-0.262	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.009	-0.013	22.499	0.018	0.018	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.020	-0.017	25.186	0.030	0.030	0.000	0.000	0.000	0.000
139	A	146	GLY	0	-0.011	0.021	27.326	0.017	0.017	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.150	-0.082	27.215	0.026	0.026	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.053	-0.031	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.787	0.874	21.263	0.322	0.322	0.000	0.000	0.000	0.000
143	A	150	VAL	0	0.017	0.004	24.204	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.016	0.000	19.871	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.835	-0.952	19.450	-0.275	-0.275	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.023	0.013	21.036	0.028	0.028	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.039	0.015	21.405	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.124	-0.065	17.010	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	156	SER	0	0.090	0.065	20.970	0.008	0.008	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.019	0.010	23.312	0.011	0.011	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.085	-0.047	17.067	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.086	-0.044	19.220	0.012	0.012	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.040	-0.029	21.251	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.985	-0.943	21.244	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.141	0.075	20.316	0.006	0.006	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.130	-0.101	18.071	0.012	0.012	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.879	-0.937	20.204	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.020	-0.021	23.338	0.007	0.007	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.034	-0.012	26.479	0.005	0.005	0.000	0.000	0.000	0.000
160	A	167	ASN	0	-0.015	-0.019	30.157	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.936	-0.955	26.898	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.015	-0.001	28.751	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	170	CYS	0	-0.008	-0.021	28.103	0.004	0.004	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.044	0.033	29.287	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.035	-0.019	31.138	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.042	0.014	33.725	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	174	ASN	0	0.019	-0.006	35.884	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	TYR	0	0.006	-0.013	33.564	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.017	0.022	33.311	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.041	0.025	35.620	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.030	-0.002	38.209	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.780	-0.932	39.245	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	180	VAL	0	-0.024	-0.011	34.390	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.013	-0.005	37.612	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.089	-0.026	39.541	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.037	0.024	37.408	0.003	0.003	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.105	-0.055	37.875	0.002	0.002	0.000	0.000	0.000	0.000
178	A	185	GLY	0	-0.017	-0.008	37.281	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.007	0.003	33.023	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.901	-0.954	36.715	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.010	-0.007	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	SER	0	0.016	-0.007	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.022	0.026	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.121	0.063	34.407	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.757	-0.866	30.649	-0.148	-0.148	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.073	-0.042	33.553	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	194	TRP	0	0.023	0.029	36.657	0.003	0.003	0.000	0.000	0.000	0.000
188	A	195	SER	0	0.030	0.019	33.102	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	CYS	0	-0.079	-0.031	33.790	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.014	0.006	35.356	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	VAL	0	-0.009	0.003	36.585	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	ILE	0	-0.009	-0.016	31.509	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.053	-0.031	35.520	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.017	0.011	38.097	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.006	0.009	36.685	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.048	-0.014	34.574	0.002	0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.010	-0.009	37.992	0.003	0.003	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.061	-0.029	41.646	0.004	0.004	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.011	0.003	39.891	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	TYR	0	-0.025	-0.023	40.334	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.033	0.011	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	PRO	0	-0.020	-0.008	40.253	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	PHE	0	0.042	0.018	41.229	0.004	0.004	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.033	-0.018	42.302	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.901	-0.969	39.260	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	213	THR	0	0.045	0.024	41.392	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.976	-0.978	43.699	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.138	0.038	39.562	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.016	0.008	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	217	GLY	0	-0.009	-0.013	45.750	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.026	0.007	39.935	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	TYR	0	0.030	-0.003	38.646	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.903	0.964	44.046	0.047	0.047	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.916	0.963	46.269	0.054	0.054	0.000	0.000	0.000	0.000
215	A	222	ILE	0	0.010	0.019	40.160	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	ASN	0	-0.032	-0.031	44.212	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.070	-0.023	45.991	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.001	0.002	45.846	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.928	-0.959	46.820	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	227	PHE	0	-0.036	-0.037	46.040	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.886	-0.929	48.071	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	229	CYS	0	-0.109	-0.051	47.956	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	PRO	0	0.035	0.023	46.652	0.003	0.003	0.000	0.000	0.000	0.000
224	A	231	PRO	0	-0.001	-0.005	49.862	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	TRP	0	-0.021	-0.030	45.948	0.002	0.002	0.000	0.000	0.000	0.000
226	A	233	PHE	0	-0.025	0.007	44.092	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	234	SER	0	0.026	0.015	48.546	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	ALA	0	-0.010	-0.031	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-0.912	-0.973	49.111	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.037	0.032	44.458	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.962	0.981	46.403	0.056	0.056	0.000	0.000	0.000	0.000
232	A	239	PHE	0	0.009	0.021	48.255	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	LEU	0	0.006	0.007	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ILE	0	0.019	-0.007	42.932	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	HIS	0	-0.001	-0.019	44.685	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ARG	1	0.925	0.980	46.223	0.067	0.067	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.041	-0.026	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.068	-0.028	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	ASP	-1	-0.715	-0.779	43.926	-0.059	-0.059	0.000	0.000	0.000	0.000
240	A	247	PRO	0	0.022	0.013	44.215	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	248	ASN	0	-0.015	-0.004	45.046	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	249	PRO	0	0.065	0.041	41.811	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.870	0.910	43.576	0.054	0.054	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.172	-0.159	46.065	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	ARG	0	-0.073	0.013	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.103	-0.029	42.042	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.085	0.023	40.672	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.074	0.022	35.497	0.002	0.002	0.000	0.000	0.000	0.000
249	A	256	GLN	0	0.011	-0.005	38.954	0.004	0.004	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.008	0.006	41.549	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	ILE	0	0.041	0.012	37.722	0.002	0.002	0.000	0.000	0.000	0.000
252	A	259	LYS	1	0.923	0.955	35.293	0.119	0.119	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.863	0.936	41.470	0.074	0.074	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.796	-0.896	44.392	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	262	PRO	0	-0.034	-0.029	45.465	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	263	TRP	0	0.043	0.029	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	264	PHE	0	0.024	0.027	37.581	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.929	0.972	42.297	0.067	0.067	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.855	0.938	44.195	0.070	0.070	0.000	0.000	0.000	0.000
260	A	267	ASN	0	-0.015	-0.016	42.808	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	TYR	0	-0.072	-0.062	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	VAL	0	-0.034	-0.023	38.148	0.005	0.005	0.000	0.000	0.000	0.000
263	A	270	PRO	0	-0.041	0.011	36.821	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	271	ILE	0	0.051	0.021	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	272	ARG	1	0.904	0.936	32.562	0.127	0.127	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.014	0.008	27.295	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.925	0.958	27.827	0.144	0.144	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.769	-0.870	24.878	-0.237	-0.237	0.000	0.000	0.000	0.000
269	A	276	GLU	-1	-0.961	-0.976	23.151	-0.204	-0.204	0.000	0.000	0.000	0.000
270	A	277	GLU	-1	-0.955	-0.982	26.502	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.956	-0.994	25.349	-0.162	-0.162	0.000	0.000	0.000	0.000
272	A	279	VAL	0	0.026	0.024	21.806	0.016	0.016	0.000	0.000	0.000	0.000
273	A	280	ASN	0	0.013	0.001	22.806	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	281	LEU	0	0.079	0.013	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-1.032	-0.982	22.420	-0.091	-0.091	0.000	0.000	0.000	0.000
276	A	283	ASP	-1	-0.845	-0.929	17.838	-0.246	-0.246	0.000	0.000	0.000	0.000
277	A	284	ILE	0	0.107	0.048	18.835	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.736	0.857	19.856	0.079	0.079	0.000	0.000	0.000	0.000
279	A	286	ALA	0	0.028	0.013	18.157	0.009	0.009	0.000	0.000	0.000	0.000
280	A	287	VAL	0	-0.028	0.016	15.083	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	288	PHE	0	-0.044	-0.042	13.910	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.943	-0.975	13.892	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:VAL)