FMO DATABASE

FMODB ID: 6GGZZ

Calculation Name: 4DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DGS

Chain ID: A

ChEMBL ID:

UniProt ID: Q931A1

Base Structure: X-ray

Registration Date: 2023-09-27

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3314876.50403
FMO2-HF: Nuclear repulsion	3209378.319905
FMO2-HF: Total energy	-105498.184125
FMO2-MP2: Total energy	-105805.147224

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:10:LEU)

Summations of interaction energy for fragment #1(A:10: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.
-17.937	-12.489	31.964	-12.997	-24.416	-0.065

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.006

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	12	LEU	0	-0.013	0.000	2.661	-3.156	0.281	2.608	-2.250	-3.795	-0.002
4	A	13	VAL	0	0.015	-0.018	3.448	0.328	0.255	0.053	0.245	-0.225	0.000
5	A	14	GLU	-1	-0.896	-0.962	6.707	-0.383	-0.383	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.006	-0.002	7.161	-0.120	-0.120	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.017	-0.006	6.488	0.095	0.095	0.000	0.000	0.000	0.000
8	A	17	MET	0	0.008	0.010	9.694	0.017	0.017	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.049	0.016	10.411	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.072	0.019	11.348	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.009	0.012	7.351	0.060	0.060	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.048	-0.020	6.590	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.881	-0.942	7.542	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.963	-0.980	8.352	0.157	0.157	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.054	-0.015	2.451	-0.829	0.061	0.440	-0.208	-1.123	-0.001
16	A	25	GLN	0	-0.051	-0.027	5.384	0.077	0.077	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.912	0.979	7.160	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	27	ASN	0	-0.035	-0.026	6.578	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	28	TYR	0	0.002	-0.008	2.726	-1.443	0.597	0.482	-0.570	-1.953	-0.003
20	A	29	SER	0	0.015	0.008	3.934	-1.182	-0.736	0.001	-0.155	-0.292	0.000
21	A	30	VAL	0	-0.032	-0.015	1.996	-2.953	-8.636	16.068	-4.676	-5.710	-0.024
22	A	31	HIS	0	0.042	0.016	2.903	-2.381	-0.307	0.328	-0.757	-1.645	-0.008
23	A	32	ARG	1	0.961	0.989	4.469	0.946	1.001	-0.001	-0.021	-0.033	0.000
24	A	33	LEU	0	-0.012	0.008	6.354	0.284	0.284	0.000	0.000	0.000	0.000
25	A	34	TYR	0	0.014	-0.001	7.408	0.246	0.246	0.000	0.000	0.000	0.000
26	A	35	GLN	0	-0.061	-0.016	10.123	0.147	0.147	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.035	0.014	11.653	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.031	-0.029	13.447	0.013	0.013	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.805	-0.914	8.535	-1.488	-1.488	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.915	0.944	9.495	0.657	0.657	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.061	0.040	11.425	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.003	-0.011	8.623	0.032	0.032	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.031	0.007	6.790	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.929	-0.985	7.897	-0.467	-0.467	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.024	-0.013	9.856	0.116	0.116	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.006	-0.004	5.156	0.180	0.180	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.008	0.013	7.084	0.358	0.358	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.042	0.016	8.017	0.206	0.206	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.054	0.023	7.909	0.172	0.172	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.026	0.025	2.719	0.126	0.876	0.243	-0.264	-0.729	0.000
41	A	50	ARG	1	0.990	0.974	3.812	-2.774	-2.620	0.000	-0.038	-0.115	0.000
42	A	51	ALA	0	0.029	0.023	2.262	-1.430	-0.966	2.643	-1.080	-2.027	0.004
43	A	52	VAL	0	0.007	0.029	2.132	-1.528	-3.313	7.936	-2.439	-3.712	-0.030
44	A	53	ALA	0	0.004	0.014	2.831	-0.865	0.627	0.409	-0.473	-1.428	-0.001
45	A	54	THR	0	-0.011	-0.028	4.108	-0.312	-0.238	0.001	-0.006	-0.068	0.000
46	A	55	GLY	0	0.112	0.069	7.382	0.126	0.126	0.000	0.000	0.000	0.000
47	A	56	GLY	0	-0.041	-0.025	11.003	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	57	GLY	0	-0.008	0.004	14.266	0.022	0.022	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.043	0.022	11.079	0.025	0.025	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.034	-0.021	11.722	0.031	0.031	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.000	-0.013	8.338	-0.133	-0.133	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.032	0.025	11.535	0.072	0.072	0.000	0.000	0.000	0.000
53	A	62	ASN	0	0.063	-0.010	13.963	0.000	0.000	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.908	-0.944	15.411	-0.259	-0.259	0.000	0.000	0.000	0.000
55	A	64	TRP	0	0.015	-0.001	9.762	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.026	-0.004	11.077	0.031	0.031	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.962	-0.994	12.124	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.891	0.964	11.379	0.499	0.499	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.038	-0.004	6.276	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.036	-0.018	9.500	0.089	0.089	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.043	-0.076	7.962	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.100	-0.021	5.662	0.231	0.231	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.048	0.026	7.790	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.027	0.001	5.411	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.021	-0.013	6.223	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.001	-0.006	5.178	0.079	0.079	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.032	-0.011	6.768	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	77	ASN	0	0.046	0.008	8.997	0.133	0.133	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.003	-0.016	10.513	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.022	-0.002	13.819	0.024	0.024	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.020	0.002	16.055	0.015	0.015	0.000	0.000	0.000	0.000
72	A	81	THR	0	0.022	-0.019	15.150	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.878	-0.933	16.837	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.858	0.963	14.753	0.268	0.268	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.004	-0.005	12.760	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.874	-0.919	15.282	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.064	0.012	15.152	0.021	0.021	0.000	0.000	0.000	0.000
78	A	87	ALA	0	0.025	0.004	17.199	0.028	0.028	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.878	0.956	17.087	0.083	0.083	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.079	0.032	13.616	0.017	0.017	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.878	0.949	15.190	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.929	0.955	17.570	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.882	0.960	12.288	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.052	-0.032	15.070	0.014	0.014	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.036	-0.014	10.092	0.041	0.041	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.811	-0.914	11.122	0.288	0.288	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.013	-0.008	10.088	0.013	0.013	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.018	0.000	8.985	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.034	-0.014	11.254	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.003	-0.016	11.719	0.021	0.021	0.000	0.000	0.000	0.000
91	A	100	PRO	0	-0.036	-0.020	14.372	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	101	GLY	0	-0.040	-0.031	18.155	0.006	0.006	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.025	0.025	16.819	0.004	0.004	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.037	0.018	18.515	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.035	-0.026	21.235	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.847	-0.935	24.786	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.730	-0.809	23.038	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.051	-0.022	23.749	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.032	-0.021	26.333	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.833	-0.891	28.255	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.008	0.001	27.048	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.017	0.012	29.974	0.000	0.000	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.009	-0.006	32.280	0.002	0.002	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.008	-0.004	32.320	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.001	-0.012	31.015	0.001	0.001	0.000	0.000	0.000	0.000
106	A	115	MET	0	0.007	0.022	34.964	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.023	-0.020	37.393	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.017	0.002	36.640	0.001	0.001	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.005	0.014	38.485	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.011	-0.005	40.902	0.002	0.002	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.876	0.927	42.423	0.037	0.037	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.879	0.955	43.044	0.041	0.041	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.028	0.009	38.188	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.010	0.014	39.051	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.919	-0.985	39.784	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	125	GLY	0	-0.002	0.001	43.223	0.001	0.001	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.925	-0.961	38.783	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.924	0.973	38.575	0.067	0.067	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.029	0.025	42.407	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	VAL	0	0.015	0.007	44.388	0.002	0.002	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.929	0.965	37.568	0.071	0.071	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.934	-0.960	43.433	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	132	GLY	0	-0.021	-0.019	45.575	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.852	0.928	46.130	0.054	0.054	0.000	0.000	0.000	0.000
125	A	134	TRP	0	-0.050	-0.011	49.156	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.033	0.006	51.025	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.029	-0.022	54.758	0.000	0.000	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.002	0.001	57.404	0.001	0.001	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.901	-0.941	52.291	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.060	-0.022	55.747	0.001	0.001	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.010	-0.014	48.831	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	PRO	0	0.016	0.010	49.706	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	LEU	0	0.052	0.019	50.005	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLY	0	-0.026	0.003	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	HIS	0	0.027	0.008	47.095	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.053	-0.029	46.401	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	PRO	0	0.070	0.021	43.191	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.964	0.977	45.348	0.020	0.020	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.041	-0.029	47.629	0.000	0.000	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.872	0.954	46.158	0.027	0.027	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.824	0.907	45.718	0.022	0.022	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.033	0.021	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.071	0.021	41.483	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.038	-0.019	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.007	0.001	35.677	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.019	-0.007	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.033	0.022	33.020	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.050	-0.028	29.811	0.004	0.004	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.001	-0.014	23.451	0.001	0.001	0.000	0.000	0.000	0.000
150	A	159	ILE	0	0.064	0.041	25.086	0.003	0.003	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.037	0.021	28.761	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.929	0.963	29.429	0.005	0.005	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.035	0.029	29.546	0.001	0.001	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.035	0.014	31.641	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.015	0.003	33.519	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.025	0.008	34.749	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.825	0.897	29.574	0.029	0.029	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.012	-0.003	36.217	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.831	-0.914	39.009	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.029	0.003	39.618	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.055	-0.026	37.784	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.021	-0.012	43.015	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	MET	0	-0.053	0.004	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	SER	0	0.017	0.012	44.700	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.013	0.013	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.834	0.936	42.252	0.020	0.020	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.009	0.000	38.313	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	177	TRP	0	0.015	0.022	37.165	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	ASN	0	0.029	0.045	37.077	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.843	0.917	31.244	0.023	0.023	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.004	-0.023	36.685	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	THR	0	0.019	0.015	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.026	-0.008	35.566	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.010	-0.003	38.976	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.039	0.008	39.459	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	VAL	0	-0.032	-0.007	39.105	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.907	-0.950	42.143	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.060	-0.046	36.492	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.014	0.008	43.561	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.016	-0.018	42.395	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	HIS	0	0.005	-0.003	43.286	0.001	0.001	0.000	0.000	0.000	0.000
182	A	191	GLN	0	0.032	0.020	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.029	-0.055	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	193	PRO	0	0.013	-0.009	39.717	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.063	0.002	42.034	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.889	-0.916	45.432	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.025	-0.013	40.115	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.026	-0.010	43.899	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	ARG	1	0.944	0.972	45.100	0.023	0.023	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.835	-0.894	47.303	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	200	SER	0	0.009	-0.014	43.836	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.835	-0.890	45.616	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.003	-0.014	39.889	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.014	-0.004	39.167	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.031	0.008	35.354	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.005	-0.008	32.396	0.004	0.004	0.000	0.000	0.000	0.000
197	A	206	CYS	0	-0.013	-0.017	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.079	-0.024	28.411	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	ASP	-1	-0.894	-0.962	40.971	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.012	0.007	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	SER	0	0.052	0.002	45.522	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.017	0.016	41.239	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.004	0.005	41.380	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.056	-0.017	44.937	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.064	-0.042	47.462	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.001	0.007	42.985	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	GLY	0	-0.012	0.012	47.271	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.005	-0.020	48.748	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.915	-0.958	49.770	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.001	0.026	46.494	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.029	-0.016	40.355	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.001	-0.002	38.486	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	VAL	0	0.001	0.005	34.171	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.054	-0.048	31.858	0.007	0.007	0.000	0.000	0.000	0.000
215	A	234	VAL	0	0.041	0.013	28.272	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	235	ALA	0	-0.024	0.006	27.472	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	236	ARG	1	0.956	0.974	26.063	0.079	0.079	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.059	0.042	28.572	0.006	0.006	0.000	0.000	0.000	0.000
219	A	252	GLY	0	0.017	-0.012	48.871	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.063	-0.036	48.292	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ILE	0	-0.020	0.021	43.017	0.001	0.001	0.000	0.000	0.000	0.000
222	A	255	ALA	0	0.046	0.022	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	256	GLY	0	-0.024	-0.027	43.086	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	257	ALA	0	-0.001	-0.015	38.441	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	GLY	0	0.024	0.023	36.068	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	259	LEU	0	-0.065	-0.027	33.142	0.001	0.001	0.000	0.000	0.000	0.000
227	A	260	ASP	-1	-0.768	-0.901	26.967	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	261	VAL	0	0.011	0.040	26.093	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	262	PHE	0	-0.023	-0.032	28.497	0.011	0.011	0.000	0.000	0.000	0.000
230	A	263	VAL	0	-0.038	-0.029	28.791	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	264	ASN	0	-0.067	-0.035	28.033	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	265	GLU	-1	-0.824	-0.891	25.028	-0.138	-0.138	0.000	0.000	0.000	0.000
233	A	266	PRO	0	0.002	-0.048	24.106	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	267	ALA	0	-0.008	-0.013	27.019	0.006	0.006	0.000	0.000	0.000	0.000
235	A	268	ILE	0	0.030	0.056	28.458	0.005	0.005	0.000	0.000	0.000	0.000
236	A	269	ARG	1	0.803	0.887	31.989	0.080	0.080	0.000	0.000	0.000	0.000
237	A	270	SER	0	0.030	0.020	35.625	0.001	0.001	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.753	-0.897	37.103	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	272	PHE	0	-0.040	-0.017	34.629	0.003	0.003	0.000	0.000	0.000	0.000
240	A	273	HIS	0	0.059	0.002	36.483	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	THR	0	-0.086	-0.038	38.113	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	THR	0	-0.092	0.010	39.745	0.004	0.004	0.000	0.000	0.000	0.000
243	A	276	PRO	0	0.039	0.023	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	277	ASN	0	-0.003	-0.002	43.203	0.000	0.000	0.000	0.000	0.000	0.000
245	A	278	THR	0	0.012	-0.008	37.453	0.000	0.000	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.031	-0.009	34.601	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	280	LEU	0	-0.010	-0.009	32.686	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	MET	0	-0.003	0.005	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	282	PRO	0	-0.020	-0.008	25.007	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	HIS	0	0.015	0.030	23.354	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	284	GLN	0	-0.117	-0.096	22.362	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	285	GLY	0	0.042	0.033	24.210	0.006	0.006	0.000	0.000	0.000	0.000
253	A	286	SER	0	0.019	-0.015	19.376	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	287	ALA	0	-0.083	-0.036	19.818	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	288	THR	0	0.064	0.005	20.455	0.002	0.002	0.000	0.000	0.000	0.000
256	A	289	VAL	0	0.026	-0.005	18.407	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	290	GLU	-1	-0.874	-0.941	17.838	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.019	-0.002	18.071	0.011	0.011	0.000	0.000	0.000	0.000
259	A	292	ARG	1	0.891	0.953	14.819	0.199	0.199	0.000	0.000	0.000	0.000
260	A	293	MET	0	-0.005	-0.011	12.881	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	294	ALA	0	-0.023	-0.012	13.992	0.025	0.025	0.000	0.000	0.000	0.000
262	A	295	MET	0	-0.055	-0.023	12.977	0.024	0.024	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.060	0.022	9.609	0.015	0.015	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.959	0.979	9.109	0.028	0.028	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.029	0.039	10.881	0.061	0.061	0.000	0.000	0.000	0.000
266	A	299	VAL	0	-0.018	-0.003	5.509	0.063	0.063	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.021	-0.028	5.666	0.127	0.127	0.000	0.000	0.000	0.000
268	A	301	ALA	0	-0.015	-0.002	7.442	0.159	0.159	0.000	0.000	0.000	0.000
269	A	302	ASN	0	-0.003	-0.043	8.810	0.064	0.064	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.033	-0.002	2.742	-0.649	-0.009	0.740	-0.206	-1.174	0.000
271	A	304	ALA	0	0.007	-0.006	6.156	0.141	0.141	0.000	0.000	0.000	0.000
272	A	305	ALA	0	0.046	0.036	8.288	0.012	0.012	0.000	0.000	0.000	0.000
273	A	306	HIS	0	0.034	0.021	7.902	-0.091	-0.091	0.000	0.000	0.000	0.000
274	A	307	PHE	0	-0.121	-0.077	3.395	-0.285	0.188	0.013	-0.099	-0.387	0.000
275	A	308	ALA	0	-0.011	0.014	9.023	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	309	GLY	0	-0.069	-0.028	12.049	-0.099	-0.099	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.916	-0.946	13.265	0.349	0.349	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.866	0.930	13.208	-0.239	-0.239	0.000	0.000	0.000	0.000
279	A	312	ALA	0	-0.006	0.006	10.835	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	313	PRO	0	0.066	0.024	12.572	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	314	ASN	0	-0.029	0.001	12.861	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.015	-0.013	13.781	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	316	VAL	0	-0.071	-0.027	14.686	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)