FMO DATABASE

FMODB ID: 6Y2JZ

Calculation Name: 4IZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LLW6

Base Structure: X-ray

Registration Date: 2023-09-23

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2932506.634597
FMO2-HF: Nuclear repulsion	2838490.566258
FMO2-HF: Total energy	-94016.068339
FMO2-MP2: Total energy	-94284.841656

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-9.749	-9.65	17.839	-8.883	-9.054	0.09

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.848 / q_NPA : -0.936

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	THR	0	-0.007	-0.006	3.837	-5.271	-3.470	-0.015	-0.756	-1.030	0.000
4	A	7	SER	0	-0.083	-0.056	3.055	-3.461	-2.242	0.058	-0.498	-0.778	-0.001
5	A	8	GLY	0	0.005	-0.002	4.820	-3.445	-3.304	-0.001	-0.009	-0.131	0.000
6	A	9	TYR	0	-0.061	-0.022	7.425	2.664	2.664	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.034	-0.023	11.644	-1.010	-1.010	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.076	-0.050	15.240	-0.728	-0.728	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.025	-0.007	13.151	-0.566	-0.566	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.858	-0.905	13.270	18.824	18.824	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.053	-0.038	8.314	0.144	0.144	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.848	-0.897	11.065	19.854	19.854	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.024	-0.010	5.873	0.328	0.328	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.875	0.914	9.813	-18.991	-18.991	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.898	-0.959	10.976	21.915	21.915	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.077	-0.051	12.342	1.235	1.235	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.006	-0.002	9.866	-0.247	-0.247	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.005	0.015	10.926	1.192	1.192	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.020	-0.016	9.821	1.676	1.676	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.003	0.006	11.763	-1.193	-1.193	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.000	-0.008	12.326	1.367	1.367	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.004	-0.015	14.604	-1.603	-1.603	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.013	0.001	16.988	0.490	0.490	0.000	0.000	0.000	0.000
24	A	27	ASN	0	0.011	-0.019	16.509	-1.289	-1.289	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.827	0.885	19.840	-13.228	-13.228	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.066	0.033	23.051	-0.477	-0.477	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.856	-0.884	25.853	11.465	11.465	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.792	0.882	24.508	-13.223	-13.223	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.897	0.940	27.847	-9.667	-9.667	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.022	-0.023	23.207	0.326	0.326	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.009	0.019	24.554	0.338	0.338	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.018	-0.010	21.429	0.423	0.423	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.811	-0.875	22.158	13.976	13.976	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.023	-0.021	21.820	0.624	0.624	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.001	0.003	19.138	0.693	0.693	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.007	-0.025	17.785	1.150	1.150	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.012	0.010	17.715	1.065	1.065	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.755	-0.845	16.240	18.486	18.486	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.775	-0.867	13.474	23.788	23.788	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.011	0.004	13.028	2.025	2.025	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.000	0.006	14.044	1.059	1.059	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.037	-0.011	8.928	1.654	1.654	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.003	-0.005	8.334	3.406	3.406	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.039	-0.007	9.564	2.290	2.290	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.049	-0.026	11.374	-1.480	-1.480	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.111	-0.070	6.157	2.620	2.620	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.035	0.034	6.756	4.646	4.646	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.063	0.025	7.830	2.383	2.383	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.920	0.948	7.574	-31.802	-31.802	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.810	0.907	1.920	-122.093	-125.230	17.798	-7.611	-7.050	0.091
51	A	54	GLY	0	-0.021	0.001	4.676	1.904	1.979	-0.001	-0.009	-0.065	0.000
52	A	55	VAL	0	-0.030	-0.003	7.075	-2.575	-2.575	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.828	0.902	8.927	-22.612	-22.612	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.006	-0.003	12.425	-1.803	-1.803	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.000	0.009	12.460	1.489	1.489	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.003	0.010	14.845	-1.388	-1.388	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.012	-0.005	16.940	0.683	0.683	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.012	-0.025	18.724	-1.199	-1.199	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.024	0.024	20.146	0.639	0.639	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.016	0.018	21.027	-0.420	-0.420	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.001	-0.004	22.755	-0.394	-0.394	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.867	-0.943	26.395	10.280	10.280	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.035	-0.021	28.221	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.008	0.022	22.477	0.283	0.283	0.000	0.000	0.000	0.000
65	A	68	CYS	0	0.010	0.010	24.741	0.447	0.447	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.005	-0.006	26.735	-0.338	-0.338	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.014	0.008	27.853	-0.356	-0.356	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.031	0.017	27.633	0.377	0.377	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.797	-0.872	27.082	11.035	11.035	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.032	-0.014	29.089	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.030	0.000	31.281	-0.326	-0.326	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.823	-0.901	25.824	12.185	12.185	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.050	0.013	30.295	0.110	0.110	0.000	0.000	0.000	0.000
74	A	77	TRP	0	-0.033	-0.015	32.011	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.899	0.939	31.285	-10.242	-10.242	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.065	-0.017	30.783	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.978	-0.965	32.841	8.354	8.354	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.811	0.893	27.583	-11.161	-11.161	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.027	0.007	34.536	-0.191	-0.191	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.001	-0.026	34.618	0.241	0.241	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.884	-0.932	33.261	9.534	9.534	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.793	-0.885	30.741	10.412	10.412	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.021	-0.032	29.681	0.464	0.464	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.021	0.014	29.912	0.452	0.452	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.055	0.001	26.750	0.693	0.693	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.024	-0.004	25.560	0.648	0.648	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.058	-0.022	25.280	0.454	0.454	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.005	-0.007	24.965	0.390	0.390	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.796	0.865	17.447	-16.233	-16.233	0.000	0.000	0.000	0.000
90	A	93	TRP	0	0.007	0.008	21.015	0.719	0.719	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.020	-0.012	22.034	0.677	0.677	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.859	-0.900	17.922	18.155	18.155	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.002	-0.005	17.399	0.914	0.914	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.005	-0.017	17.913	0.618	0.618	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.022	0.026	20.464	-0.365	-0.365	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.798	0.891	14.692	-19.134	-19.134	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.059	-0.012	15.982	0.717	0.717	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.757	-0.846	17.359	13.228	13.228	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.067	-0.051	19.603	-0.291	-0.291	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.002	0.010	15.310	0.129	0.129	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.024	-0.012	14.765	1.228	1.228	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.011	-0.010	11.386	0.307	0.307	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.011	-0.013	14.773	-0.643	-0.643	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.012	0.012	16.007	0.976	0.976	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.019	-0.013	18.280	-1.111	-1.111	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.002	-0.002	20.343	0.532	0.532	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.018	-0.005	22.354	-0.652	-0.652	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.040	-0.026	24.128	0.108	0.108	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.918	0.969	26.945	-11.116	-11.116	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.008	0.021	29.173	0.190	0.190	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.013	-0.020	31.808	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.004	0.018	28.112	0.431	0.431	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.028	-0.030	30.270	-0.341	-0.341	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.091	0.048	30.551	0.274	0.274	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.014	-0.012	28.110	0.194	0.194	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.022	0.003	26.262	0.567	0.567	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.028	-0.020	26.549	0.327	0.327	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.822	-0.908	26.774	11.364	11.364	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.026	0.030	19.813	0.349	0.349	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.011	-0.011	22.782	0.462	0.462	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.083	-0.057	24.649	0.044	0.044	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.024	0.014	21.244	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.024	0.005	20.595	0.732	0.732	0.000	0.000	0.000	0.000
124	A	127	HIS	0	0.028	0.019	18.219	-0.731	-0.731	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.061	-0.026	22.716	-0.826	-0.826	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.876	0.934	23.780	-11.709	-11.709	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.011	-0.007	25.298	-0.457	-0.457	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.030	0.012	27.631	0.241	0.241	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.743	-0.862	30.395	10.088	10.088	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.017	-0.024	32.224	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.097	-0.048	32.434	-0.189	-0.189	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.042	-0.039	30.938	0.137	0.137	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.041	-0.018	33.258	-0.253	-0.253	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.033	0.004	30.006	0.319	0.319	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.012	-0.005	34.025	-0.358	-0.358	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.038	0.024	32.441	0.378	0.378	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.028	0.003	34.992	-0.227	-0.227	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.840	-0.937	33.023	9.537	9.537	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.063	0.063	37.645	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.007	-0.004	39.731	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.834	0.927	39.671	-7.976	-7.976	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.003	-0.009	41.466	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.066	-0.032	34.983	0.062	0.062	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.014	0.006	35.175	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.003	-0.005	32.185	0.105	0.105	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.033	0.004	31.003	-0.151	-0.151	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.029	0.004	27.082	0.306	0.306	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.017	0.000	26.660	0.403	0.403	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.028	0.012	28.517	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.046	-0.046	31.012	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.007	0.016	28.888	-0.307	-0.307	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.931	0.944	23.955	-13.412	-13.412	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.044	0.018	29.480	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.083	-0.061	32.015	-0.378	-0.378	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.922	-0.951	30.536	10.110	10.110	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.137	-0.033	29.381	0.109	0.109	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.021	0.024	32.624	-0.236	-0.236	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.007	0.014	36.128	-0.392	-0.392	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.995	0.978	38.050	-7.762	-7.762	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.010	-0.024	38.946	0.013	0.013	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.962	0.985	39.205	-8.146	-8.146	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.017	0.040	34.540	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.016	-0.025	37.878	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.860	-0.926	40.655	7.447	7.447	0.000	0.000	0.000	0.000
165	A	168	MET	0	-0.016	0.001	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.030	-0.006	36.307	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.058	-0.026	39.256	-0.105	-0.105	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.055	-0.042	42.814	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.006	0.014	40.330	-0.100	-0.100	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.819	0.926	41.113	-7.433	-7.433	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.021	-0.014	38.160	0.246	0.246	0.000	0.000	0.000	0.000
172	A	175	TYR	0	0.007	0.008	37.474	-0.232	-0.232	0.000	0.000	0.000	0.000
173	A	176	GLN	0	0.045	-0.001	36.982	0.344	0.344	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.042	0.026	37.305	-0.204	-0.204	0.000	0.000	0.000	0.000
175	A	178	GLN	0	0.010	-0.031	37.603	0.230	0.230	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.902	-0.946	39.225	7.671	7.671	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.011	-0.011	35.573	0.044	0.044	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.001	-0.008	34.655	0.179	0.179	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.869	-0.921	35.682	8.198	8.198	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.120	-0.050	37.295	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.038	0.022	34.531	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.075	-0.043	32.372	0.323	0.323	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.014	-0.024	29.970	0.463	0.463	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.012	0.011	27.083	-0.249	-0.249	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.007	-0.003	27.215	-0.322	-0.322	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.038	0.025	30.906	0.199	0.199	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.056	-0.024	29.927	-0.244	-0.244	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.871	-0.945	33.021	8.345	8.345	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.044	-0.018	32.518	-0.139	-0.139	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.042	-0.045	26.716	0.106	0.106	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.027	-0.015	27.084	0.192	0.192	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.014	0.004	18.916	0.398	0.398	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.825	-0.901	23.108	12.604	12.604	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.785	0.887	24.749	-10.865	-10.865	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.017	-0.003	21.904	0.110	0.110	0.000	0.000	0.000	0.000
196	A	199	MET	0	0.012	0.016	17.193	0.804	0.804	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.836	-0.879	20.959	11.503	11.503	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.031	-0.020	23.123	0.077	0.077	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.007	-0.005	17.654	0.190	0.190	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.823	-0.902	18.092	16.820	16.820	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.917	0.965	19.456	-11.441	-11.441	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.004	0.008	18.375	0.021	0.021	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.014	0.018	15.348	0.244	0.244	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.090	-0.049	16.799	0.327	0.327	0.000	0.000	0.000	0.000
205	A	208	ASN	0	-0.009	0.003	19.400	-0.848	-0.848	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.025	0.012	18.445	1.074	1.074	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.007	-0.018	14.473	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.012	0.015	16.562	0.221	0.221	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.047	0.014	18.888	-0.223	-0.223	0.000	0.000	0.000	0.000
210	A	213	ASN	0	0.003	-0.004	17.317	-1.198	-1.198	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.001	0.025	14.979	-0.335	-0.335	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.019	0.015	18.063	-0.249	-0.249	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.019	-0.021	21.657	-0.463	-0.463	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.087	-0.027	18.648	-0.521	-0.521	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.018	0.002	19.076	0.477	0.477	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.018	-0.011	21.131	-0.545	-0.545	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.026	0.014	24.414	-0.518	-0.518	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.032	0.000	24.200	-0.425	-0.425	0.000	0.000	0.000	0.000
219	A	222	HIS	0	0.005	0.002	21.872	-0.792	-0.792	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.048	-0.019	26.870	-0.525	-0.525	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.018	-0.005	29.530	-0.555	-0.555	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.081	-0.031	28.144	-0.470	-0.470	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.074	-0.013	29.763	-0.214	-0.214	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.009	-0.028	33.938	-0.215	-0.215	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.080	0.022	36.220	0.166	0.166	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.050	-0.038	37.426	0.010	0.010	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.886	-0.901	35.409	8.613	8.613	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.022	-0.010	32.721	0.225	0.225	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.011	0.017	33.010	0.211	0.211	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.019	-0.007	33.297	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.002	-0.012	29.472	0.190	0.190	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.907	-0.963	29.741	10.349	10.349	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.006	0.011	30.405	0.187	0.187	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.047	-0.023	28.749	0.096	0.096	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.021	-0.001	24.785	0.387	0.387	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.030	0.013	26.601	0.317	0.317	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.014	-0.007	28.849	0.021	0.021	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.032	-0.011	23.181	0.115	0.115	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.017	-0.008	22.944	0.312	0.312	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.009	-0.012	24.965	0.443	0.443	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.039	-0.017	27.361	-0.274	-0.274	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.041	-0.006	21.247	0.654	0.654	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.020	-0.020	23.319	-0.221	-0.221	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.030	-0.009	21.311	-0.284	-0.284	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.036	0.002	23.388	-0.585	-0.585	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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