FMO DATABASE

FMODB ID: ZV8MN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2942639.014638
FMO2-HF: Nuclear repulsion	2848622.757999
FMO2-HF: Total energy	-94016.256639
FMO2-MP2: Total energy	-94284.860325

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.
-11.162	-14.657	23.76	-10.445	-9.82	0.103

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 : -0.822 / q_NPA : -0.913

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	0.004	-0.002	3.810	-5.169	-3.669	0.002	-0.595	-0.907	0.001
4	A	7	SER	0	-0.086	-0.053	2.764	-3.672	-2.048	0.209	-0.718	-1.116	-0.002
5	A	8	GLY	0	-0.005	-0.008	4.858	-3.891	-3.749	-0.001	-0.010	-0.131	0.000
6	A	9	TYR	0	-0.065	-0.022	7.492	3.354	3.354	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.036	-0.039	11.753	-0.989	-0.989	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.084	-0.048	15.527	-0.916	-0.916	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.044	-0.020	13.050	-0.726	-0.726	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.839	-0.904	12.863	19.652	19.652	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.064	-0.044	8.259	0.404	0.404	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.832	-0.886	10.994	20.022	20.022	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.024	-0.004	5.539	0.443	0.443	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.863	0.900	9.649	-19.346	-19.346	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.880	-0.944	10.748	21.972	21.972	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.080	-0.055	12.023	1.310	1.310	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.021	0.001	9.373	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.015	0.002	10.334	1.460	1.460	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.041	-0.026	9.589	1.857	1.857	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.017	0.014	11.553	-1.232	-1.232	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.007	-0.009	12.170	1.801	1.801	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.011	0.003	14.497	-1.733	-1.733	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.001	0.005	16.814	0.577	0.577	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.017	-0.020	16.605	-1.466	-1.466	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.825	0.886	19.771	-13.750	-13.750	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.050	0.029	23.231	-0.480	-0.480	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.862	-0.906	25.686	11.746	11.746	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.802	0.893	24.513	-13.425	-13.425	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.891	0.946	28.031	-9.699	-9.699	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.002	-0.019	23.247	0.371	0.371	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.001	0.014	24.523	0.364	0.364	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.031	0.006	21.203	0.358	0.358	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.789	-0.868	21.790	14.252	14.252	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.029	-0.012	21.498	0.616	0.616	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.002	0.008	18.912	0.708	0.708	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.008	-0.025	17.415	1.187	1.187	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.023	0.008	17.368	1.079	1.079	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.737	-0.837	16.015	18.709	18.709	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.765	-0.841	13.047	24.083	24.083	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.008	0.003	12.579	2.288	2.288	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.008	-0.001	13.539	1.224	1.224	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.039	-0.014	8.672	1.473	1.473	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.011	0.015	8.410	4.172	4.172	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.047	0.006	9.164	2.704	2.704	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.070	-0.043	11.193	-1.396	-1.396	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.107	-0.071	5.998	3.186	3.186	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.030	0.020	6.744	4.020	4.020	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.059	0.026	7.545	2.482	2.482	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.908	0.944	7.231	-32.361	-32.361	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.817	0.915	1.786	-125.704	-132.563	23.551	-9.102	-7.590	0.104
51	A	54	GLY	0	-0.014	0.005	4.466	0.985	1.083	-0.001	-0.020	-0.076	0.000
52	A	55	VAL	0	-0.030	-0.012	6.914	-2.904	-2.904	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.826	0.900	8.787	-23.207	-23.207	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.009	-0.010	12.248	-1.893	-1.893	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.003	0.002	12.360	1.526	1.526	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.006	0.005	14.702	-1.370	-1.370	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.003	0.010	16.924	0.515	0.515	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.021	-0.041	18.368	-1.239	-1.239	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.019	0.018	19.857	0.717	0.717	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.001	0.010	21.143	-0.511	-0.511	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.000	0.003	22.805	-0.434	-0.434	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.860	-0.934	26.429	10.476	10.476	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.012	-0.015	27.822	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.014	0.029	22.118	0.240	0.240	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.017	-0.008	24.456	0.484	0.484	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.008	0.003	26.501	-0.370	-0.370	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.005	0.006	27.883	-0.407	-0.407	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.037	0.016	27.258	0.466	0.466	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.835	-0.895	26.821	11.147	11.147	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.020	-0.009	28.717	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.028	-0.004	31.406	-0.343	-0.343	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.848	-0.918	25.562	12.232	12.232	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.076	0.026	29.767	0.141	0.141	0.000	0.000	0.000	0.000
74	A	77	TRP	0	-0.042	-0.013	31.362	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.888	0.931	30.919	-10.467	-10.467	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.046	-0.010	30.314	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.979	-0.978	32.359	8.495	8.495	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.810	0.903	27.204	-11.443	-11.443	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.009	-0.013	33.959	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.000	-0.019	34.346	0.213	0.213	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.880	-0.923	33.058	9.656	9.656	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.807	-0.899	30.314	10.618	10.618	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.005	-0.017	29.279	0.491	0.491	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.030	0.013	29.681	0.421	0.421	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.052	0.008	26.482	0.680	0.680	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.011	-0.004	25.231	0.661	0.661	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.043	-0.020	25.054	0.481	0.481	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.002	-0.003	24.838	0.374	0.374	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.785	0.859	17.220	-16.465	-16.465	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.003	0.000	20.790	0.737	0.737	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.006	0.003	21.954	0.706	0.706	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.851	-0.899	17.742	18.459	18.459	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.004	0.001	17.158	0.934	0.934	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.008	-0.015	17.679	0.647	0.647	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.022	0.023	20.331	-0.479	-0.479	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.794	0.878	14.491	-19.430	-19.430	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.059	-0.015	15.486	0.939	0.939	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.728	-0.824	17.048	13.545	13.545	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.085	-0.056	19.176	-0.381	-0.381	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.030	0.024	14.939	0.197	0.197	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.065	-0.028	14.169	1.539	1.539	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.004	-0.016	10.881	-0.101	-0.101	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.006	-0.013	14.231	-0.808	-0.808	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.037	-0.002	15.882	1.032	1.032	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.023	-0.013	18.148	-1.111	-1.111	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.004	-0.001	20.201	0.413	0.413	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.002	0.010	21.703	-0.762	-0.762	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.024	-0.006	23.519	0.143	0.143	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.860	0.924	26.464	-11.158	-11.158	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.013	0.028	28.767	0.188	0.188	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.022	-0.025	31.073	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.021	0.019	27.507	0.493	0.493	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.029	-0.014	29.750	-0.309	-0.309	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.066	0.022	30.244	0.282	0.282	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.016	-0.015	28.248	0.228	0.228	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.024	0.000	25.916	0.588	0.588	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.022	-0.010	26.181	0.360	0.360	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.790	-0.889	26.719	11.465	11.465	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.034	0.037	19.550	0.311	0.311	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.010	-0.010	22.528	0.470	0.470	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.084	-0.066	24.395	0.065	0.065	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.022	0.014	21.187	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.009	0.011	20.376	0.765	0.765	0.000	0.000	0.000	0.000
124	A	127	HIS	0	0.030	0.011	17.840	-0.800	-0.800	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.059	-0.030	22.357	-0.848	-0.848	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.855	0.925	23.354	-11.860	-11.860	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.007	-0.005	24.768	-0.474	-0.474	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.040	0.004	27.060	0.253	0.253	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.715	-0.834	29.864	10.206	10.206	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.014	-0.035	31.729	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.111	-0.067	32.075	-0.198	-0.198	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.051	-0.039	30.419	0.122	0.122	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.039	-0.026	32.775	-0.246	-0.246	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.037	0.012	29.637	0.299	0.299	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.035	0.006	33.901	-0.345	-0.345	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.015	0.012	32.357	0.412	0.412	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.047	0.022	34.679	-0.212	-0.212	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.832	-0.932	32.361	9.753	9.753	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.048	0.037	36.951	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.007	-0.008	39.069	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.851	0.944	39.051	-8.107	-8.107	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.007	-0.006	40.843	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.066	-0.031	34.702	0.024	0.024	0.000	0.000	0.000	0.000
144	A	147	PHE	0	-0.006	-0.007	34.839	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.017	-0.009	31.871	0.111	0.111	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.031	0.007	30.131	-0.193	-0.193	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.013	-0.007	26.236	0.246	0.246	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.003	-0.013	25.933	0.439	0.439	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.032	0.007	28.520	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.035	-0.037	30.943	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.001	0.031	28.939	-0.323	-0.323	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.915	0.933	23.603	-13.658	-13.658	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.031	0.007	29.144	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.085	-0.069	31.855	-0.387	-0.387	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.932	-0.958	30.562	10.140	10.140	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.114	-0.023	28.962	0.033	0.033	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.000	0.013	32.166	-0.220	-0.220	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.047	0.034	35.808	-0.375	-0.375	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.963	0.963	37.725	-7.864	-7.864	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.005	-0.015	38.593	0.022	0.022	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.945	0.977	38.713	-8.345	-8.345	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.014	0.040	34.435	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.008	-0.024	37.309	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.829	-0.897	40.310	7.560	7.560	0.000	0.000	0.000	0.000
165	A	168	MET	0	-0.006	0.010	34.648	0.009	0.009	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.039	-0.002	36.052	0.027	0.027	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.049	-0.018	38.882	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.057	-0.064	42.628	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.003	0.010	40.052	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.774	0.899	40.304	-7.510	-7.510	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.008	-0.010	37.959	0.242	0.242	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.010	-0.005	37.112	-0.226	-0.226	0.000	0.000	0.000	0.000
173	A	176	GLN	0	0.020	-0.013	36.557	0.312	0.312	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.046	0.029	36.827	-0.212	-0.212	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.004	-0.036	37.073	0.243	0.243	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.866	-0.919	38.699	7.761	7.761	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.003	-0.009	34.895	0.046	0.046	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.004	0.006	34.392	0.193	0.193	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.865	-0.922	35.434	8.219	8.219	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.109	-0.050	36.596	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.024	0.016	34.213	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.066	-0.031	31.929	0.345	0.345	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.001	-0.021	29.546	0.492	0.492	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.020	0.013	26.696	-0.256	-0.256	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.006	-0.005	26.655	-0.287	-0.287	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.026	0.023	30.339	0.228	0.228	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.041	-0.021	29.582	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.855	-0.917	32.877	8.535	8.535	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.023	-0.017	32.200	-0.174	-0.174	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.060	-0.061	25.979	0.165	0.165	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.011	-0.016	26.774	0.144	0.144	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.033	0.013	18.537	0.395	0.395	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.826	-0.888	22.463	13.038	13.038	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.790	0.886	24.092	-11.106	-11.106	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.014	-0.002	21.401	0.081	0.081	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.001	0.012	16.653	0.844	0.844	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.849	-0.893	20.432	11.776	11.776	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.025	-0.014	22.682	0.056	0.056	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.024	0.012	17.019	0.205	0.205	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.817	-0.907	17.316	17.490	17.490	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.920	0.966	18.722	-11.635	-11.635	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.003	0.007	17.894	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.010	0.019	15.055	0.279	0.279	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.100	-0.058	16.704	0.160	0.160	0.000	0.000	0.000	0.000
205	A	208	ASN	0	0.004	0.010	19.400	-0.843	-0.843	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.020	0.012	18.179	1.106	1.106	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.008	-0.017	14.121	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.015	0.014	16.199	0.320	0.320	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.046	0.015	18.563	-0.260	-0.260	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.006	-0.002	16.571	-1.282	-1.282	0.000	0.000	0.000	0.000
211	A	214	PHE	0	0.023	0.024	14.745	-0.375	-0.375	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.010	0.018	17.758	-0.261	-0.261	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.012	-0.018	21.437	-0.422	-0.422	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.084	-0.020	18.202	-0.555	-0.555	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.000	-0.014	18.810	0.572	0.572	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.003	0.001	20.860	-0.586	-0.586	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.009	0.012	24.065	-0.556	-0.556	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.024	-0.006	24.135	-0.501	-0.501	0.000	0.000	0.000	0.000
219	A	222	HIS	0	-0.003	0.002	21.526	-0.788	-0.788	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.056	-0.015	26.607	-0.526	-0.526	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.018	-0.009	29.411	-0.524	-0.524	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.063	-0.024	28.143	-0.426	-0.426	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.070	-0.012	29.672	-0.192	-0.192	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.032	-0.043	33.734	-0.200	-0.200	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.057	0.007	35.978	0.165	0.165	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.035	-0.022	37.286	0.010	0.010	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.856	-0.887	34.821	8.804	8.804	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.029	-0.001	32.484	0.226	0.226	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.021	0.012	32.819	0.221	0.221	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.032	-0.009	33.313	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.003	-0.011	29.401	0.187	0.187	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.898	-0.960	29.471	10.529	10.529	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.012	0.006	30.168	0.191	0.191	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.044	-0.020	28.851	0.092	0.092	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.011	0.000	24.526	0.335	0.335	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.035	0.014	26.388	0.342	0.342	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.017	0.008	28.877	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.017	0.006	23.316	0.095	0.095	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.024	-0.012	22.945	0.259	0.259	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.044	-0.023	25.008	0.303	0.303	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.044	-0.035	27.123	-0.322	-0.322	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.036	-0.015	21.018	0.709	0.709	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.017	-0.010	23.018	-0.190	-0.190	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.035	-0.012	20.957	-0.319	-0.319	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.044	-0.005	23.035	-0.528	-0.528	0.000	0.000	0.000	0.000

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