FMO DATABASE

FMODB ID: 1795Z

Calculation Name: 4ZEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: A

ChEMBL ID:

UniProt ID: G0SEE6

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4866382.54815
FMO2-HF: Nuclear repulsion	4738779.33185
FMO2-HF: Total energy	-127603.216299
FMO2-MP2: Total energy	-127979.560306

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:PRO)

Summations of interaction energy for fragment #1(A:10:PRO)

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.
-6.147	0.643	0.955	-3.293	-4.454	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.020

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	0.115	0.074	3.677	-1.579	0.861	-0.005	-1.358	-1.077	0.002
4	A	13	ALA	0	0.004	0.021	6.276	0.338	0.338	0.000	0.000	0.000	0.000
5	A	14	THR	0	-0.011	-0.025	2.874	-2.069	-0.162	0.353	-0.950	-1.309	-0.008
6	A	15	TRP	0	-0.023	0.008	4.086	-0.121	0.194	0.000	-0.050	-0.266	0.000
7	A	16	THR	0	0.016	0.002	5.056	0.232	0.282	-0.001	-0.002	-0.047	0.000
8	A	17	LYS	1	0.902	0.945	8.011	0.470	0.470	0.000	0.000	0.000	0.000
9	A	18	SER	0	-0.014	-0.022	5.768	0.058	0.058	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.037	-0.014	8.370	0.111	0.111	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.898	0.946	10.084	0.361	0.361	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.903	-0.937	12.125	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	22	GLN	0	0.026	0.045	6.130	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.003	-0.003	11.568	0.005	0.005	0.000	0.000	0.000	0.000
15	A	24	LEU	0	0.062	0.027	11.875	0.013	0.013	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.796	-0.867	12.613	0.177	0.177	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.011	0.008	8.761	0.047	0.047	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.006	-0.005	7.957	0.058	0.058	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.025	0.018	8.894	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.785	-0.901	9.501	0.475	0.475	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.045	-0.042	4.455	0.159	0.240	-0.001	-0.002	-0.078	0.000
22	A	31	LEU	0	0.005	0.011	5.536	0.062	0.062	0.000	0.000	0.000	0.000
23	A	32	ILE	0	0.009	0.016	7.718	0.021	0.021	0.000	0.000	0.000	0.000
24	A	33	PHE	0	-0.053	-0.031	3.946	-0.495	-0.100	0.005	-0.082	-0.319	0.000
25	A	34	LEU	0	-0.020	-0.011	2.255	-0.876	-0.120	0.595	-0.414	-0.938	-0.002
26	A	35	LEU	0	0.019	0.012	5.736	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	36	LYS	1	0.872	0.942	9.590	-0.598	-0.598	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.849	0.920	6.824	-1.281	-1.281	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.864	0.921	9.017	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	39	GLN	0	-0.076	-0.038	3.698	-0.310	0.536	0.009	-0.435	-0.420	0.000
31	A	40	VAL	0	-0.025	-0.009	6.508	-0.275	-0.275	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.052	-0.026	9.228	0.145	0.145	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.053	0.011	13.033	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.828	-0.906	16.170	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.867	-0.928	11.320	-0.560	-0.560	0.000	0.000	0.000	0.000
36	A	45	CYS	0	-0.037	-0.014	11.953	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.036	0.027	12.953	0.008	0.008	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.065	0.031	15.383	0.015	0.015	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.032	-0.024	10.369	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	49	ILE	0	-0.003	-0.011	12.407	0.028	0.028	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.063	0.042	14.888	0.020	0.020	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.075	0.031	12.090	0.022	0.022	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.045	-0.019	11.761	0.015	0.015	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.034	0.005	14.083	0.027	0.027	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.800	0.898	17.420	0.154	0.154	0.000	0.000	0.000	0.000
46	A	55	GLN	0	0.013	-0.010	13.509	0.015	0.015	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.036	-0.023	16.620	0.021	0.021	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.035	0.043	18.574	0.013	0.013	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.033	0.016	18.879	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.740	0.863	14.158	0.138	0.138	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.070	-0.042	19.665	0.017	0.017	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.930	0.956	20.924	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	62	TRP	0	-0.005	0.006	24.082	0.010	0.010	0.000	0.000	0.000	0.000
54	A	63	HIS	0	-0.005	-0.025	27.191	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.787	-0.854	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	65	VAL	0	0.112	0.033	30.048	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.870	-0.917	29.881	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.087	-0.078	28.120	0.004	0.004	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.018	-0.001	24.133	0.003	0.003	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.043	0.022	25.076	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	70	TYR	0	0.004	0.006	25.447	0.004	0.004	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.830	0.918	21.846	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.034	0.013	21.000	0.005	0.005	0.000	0.000	0.000	0.000
64	A	73	GLN	0	0.044	0.026	21.018	0.006	0.006	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.056	-0.032	20.468	0.010	0.010	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.038	-0.027	16.801	0.017	0.017	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.056	0.004	16.919	0.007	0.007	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.011	0.010	18.335	0.005	0.005	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.729	0.818	13.250	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.020	-0.006	11.942	0.028	0.028	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.035	0.019	14.910	0.005	0.005	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.932	0.964	17.382	-0.153	-0.153	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.065	-0.025	12.238	0.030	0.030	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.012	-0.007	13.238	0.029	0.029	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.023	0.022	15.228	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	85	HIS	0	-0.010	0.003	14.415	0.022	0.022	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.815	-0.913	14.829	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.016	0.005	18.326	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.012	0.000	17.861	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.007	-0.009	14.674	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.009	0.000	18.363	0.001	0.001	0.000	0.000	0.000	0.000
82	A	91	ASN	0	0.042	0.016	21.811	0.009	0.009	0.000	0.000	0.000	0.000
83	A	92	ILE	0	0.002	0.002	18.511	0.000	0.000	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.018	0.005	19.516	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.751	0.843	21.868	0.013	0.013	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.807	0.878	23.929	0.079	0.079	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.014	-0.004	21.224	0.000	0.000	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.065	-0.030	24.538	0.003	0.003	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.063	0.027	26.903	0.002	0.002	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.019	0.023	25.614	0.001	0.001	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.030	-0.024	24.936	0.002	0.002	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.789	0.863	29.228	0.020	0.020	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.802	-0.872	32.347	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.774	-0.866	30.682	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.073	-0.033	32.888	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.077	-0.041	34.326	0.004	0.004	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.977	-0.994	37.569	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	107	ASN	0	0.001	-0.002	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.764	0.856	31.494	0.054	0.054	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.039	-0.028	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.091	-0.064	35.232	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.824	-0.903	38.610	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	112	ASP	-1	-0.906	-0.952	40.522	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.050	-0.028	37.977	0.002	0.002	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.008	0.017	39.913	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.053	-0.019	42.001	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.818	-0.905	45.396	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.030	0.007	45.977	0.000	0.000	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.048	-0.029	46.708	0.001	0.001	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.008	-0.025	43.492	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.795	-0.853	41.652	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.002	-0.003	41.577	0.000	0.000	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.079	-0.040	42.292	0.001	0.001	0.000	0.000	0.000	0.000
114	A	149	SER	0	-0.011	-0.010	38.370	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LYS	1	0.887	0.932	37.277	0.015	0.015	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.005	0.010	38.072	0.002	0.002	0.000	0.000	0.000	0.000
117	A	152	MET	0	-0.010	-0.003	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	153	PHE	0	-0.026	-0.015	36.422	0.000	0.000	0.000	0.000	0.000	0.000
119	A	154	ASN	0	-0.009	-0.001	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.026	-0.004	39.239	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.025	0.015	38.707	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.021	-0.018	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	158	VAL	0	-0.107	-0.034	33.191	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	178	GLN	0	0.024	0.001	28.245	0.001	0.001	0.000	0.000	0.000	0.000
125	A	179	PRO	0	-0.027	-0.007	31.735	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	180	PHE	0	0.029	0.012	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	181	SER	0	0.016	-0.014	33.694	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	182	VAL	0	-0.015	0.008	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	183	HIS	0	0.005	0.003	27.558	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	184	ALA	0	0.012	0.010	29.375	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	185	LEU	0	0.041	0.029	28.884	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.808	0.889	23.306	0.051	0.051	0.000	0.000	0.000	0.000
133	A	187	SER	0	-0.044	-0.017	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	188	GLU	-1	-0.802	-0.881	26.522	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	189	VAL	0	0.032	0.016	24.653	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	190	MET	0	-0.067	-0.036	20.727	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.823	-0.903	22.722	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	192	GLY	0	0.107	0.063	24.749	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	193	ILE	0	-0.058	-0.045	19.837	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.911	-0.955	18.978	-0.194	-0.194	0.000	0.000	0.000	0.000
141	A	195	GLU	-1	-0.904	-0.945	21.592	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	196	ILE	0	-0.024	-0.008	21.569	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.080	-0.044	16.184	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	198	ASP	-1	-0.832	-0.926	20.060	-0.188	-0.188	0.000	0.000	0.000	0.000
145	A	199	GLU	-1	-0.851	-0.877	22.308	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	200	ILE	0	-0.056	-0.030	18.305	0.001	0.001	0.000	0.000	0.000	0.000
147	A	201	ASN	0	-0.103	-0.050	18.435	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	202	GLN	0	-0.030	-0.014	20.969	0.008	0.008	0.000	0.000	0.000	0.000
149	A	203	ALA	0	0.017	0.012	24.027	0.011	0.011	0.000	0.000	0.000	0.000
150	A	204	ASP	-1	-0.755	-0.862	22.460	-0.150	-0.150	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.826	-0.901	25.248	-0.146	-0.146	0.000	0.000	0.000	0.000
152	A	206	GLN	0	0.027	0.018	27.606	0.012	0.012	0.000	0.000	0.000	0.000
153	A	207	ILE	0	0.018	0.024	27.030	0.009	0.009	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.048	-0.029	29.054	0.008	0.008	0.000	0.000	0.000	0.000
155	A	209	SER	0	-0.084	-0.052	30.966	0.007	0.007	0.000	0.000	0.000	0.000
156	A	210	PHE	0	0.076	0.038	33.123	0.006	0.006	0.000	0.000	0.000	0.000
157	A	211	ALA	0	0.005	-0.002	33.660	0.005	0.005	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.828	-0.904	35.711	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	213	ILE	0	0.013	0.015	38.872	0.004	0.004	0.000	0.000	0.000	0.000
160	A	214	GLN	0	0.027	0.022	36.598	0.004	0.004	0.000	0.000	0.000	0.000
161	A	215	ILE	0	-0.022	0.012	35.813	0.003	0.003	0.000	0.000	0.000	0.000
162	A	216	HIS	0	0.010	-0.009	39.957	0.001	0.001	0.000	0.000	0.000	0.000
163	A	217	PRO	0	0.006	-0.020	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	218	GLY	0	-0.039	-0.010	44.251	0.002	0.002	0.000	0.000	0.000	0.000
165	A	219	ASP	-1	-0.755	-0.846	41.038	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	220	TYR	0	-0.018	-0.017	41.284	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	221	VAL	0	0.036	0.022	35.598	0.002	0.002	0.000	0.000	0.000	0.000
168	A	222	LEU	0	0.019	0.017	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	223	ALA	0	0.004	-0.001	31.436	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	224	TYR	0	0.005	-0.017	29.836	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	225	GLN	0	0.003	0.010	26.371	0.001	0.001	0.000	0.000	0.000	0.000
172	A	226	PRO	0	0.008	0.026	26.440	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	227	SER	0	0.067	0.031	21.996	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	228	LYS	1	0.881	0.902	19.299	0.194	0.194	0.000	0.000	0.000	0.000
175	A	229	THR	0	0.048	0.015	22.584	0.004	0.004	0.000	0.000	0.000	0.000
176	A	230	VAL	0	0.006	-0.001	24.949	0.007	0.007	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.866	-0.917	23.098	-0.151	-0.151	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.764	0.852	20.944	0.186	0.186	0.000	0.000	0.000	0.000
179	A	233	PHE	0	0.059	0.036	27.304	0.007	0.007	0.000	0.000	0.000	0.000
180	A	234	LEU	0	0.017	0.004	30.285	0.006	0.006	0.000	0.000	0.000	0.000
181	A	235	VAL	0	-0.041	-0.031	28.727	0.003	0.003	0.000	0.000	0.000	0.000
182	A	236	LYS	1	0.885	0.962	31.233	0.083	0.083	0.000	0.000	0.000	0.000
183	A	237	ALA	0	0.009	0.012	32.939	0.005	0.005	0.000	0.000	0.000	0.000
184	A	238	ALA	0	0.013	-0.006	34.800	0.004	0.004	0.000	0.000	0.000	0.000
185	A	239	SER	0	-0.092	-0.050	35.027	0.003	0.003	0.000	0.000	0.000	0.000
186	A	240	LYS	1	0.826	0.904	37.004	0.068	0.068	0.000	0.000	0.000	0.000
187	A	241	ARG	1	0.780	0.889	39.374	0.058	0.058	0.000	0.000	0.000	0.000
188	A	242	ARG	1	1.007	1.000	40.010	0.039	0.039	0.000	0.000	0.000	0.000
189	A	243	PHE	0	-0.024	-0.030	35.610	0.003	0.003	0.000	0.000	0.000	0.000
190	A	244	THR	0	-0.013	0.001	39.683	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	245	VAL	0	0.010	0.015	33.280	0.000	0.000	0.000	0.000	0.000	0.000
192	A	246	ILE	0	-0.025	-0.018	36.672	0.001	0.001	0.000	0.000	0.000	0.000
193	A	247	LEU	0	-0.012	0.002	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	248	ALA	0	-0.004	-0.010	32.734	0.004	0.004	0.000	0.000	0.000	0.000
195	A	249	SER	0	-0.009	-0.033	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	250	LEU	0	0.011	0.016	31.774	0.002	0.002	0.000	0.000	0.000	0.000
197	A	251	ASN	0	-0.041	0.001	27.718	0.002	0.002	0.000	0.000	0.000	0.000
198	A	252	PRO	0	0.016	0.016	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	260	GLN	0	0.052	0.023	29.836	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	261	PRO	0	0.069	0.034	27.474	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	262	TYR	0	0.060	-0.002	24.781	0.005	0.005	0.000	0.000	0.000	0.000
202	A	263	ALA	0	0.010	0.012	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	264	ALA	0	-0.002	0.000	25.015	0.002	0.002	0.000	0.000	0.000	0.000
204	A	265	LEU	0	0.047	0.030	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	266	ARG	1	0.873	0.937	28.400	0.064	0.064	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.947	0.979	29.179	0.095	0.095	0.000	0.000	0.000	0.000
207	A	268	LYS	1	0.948	0.974	26.337	0.136	0.136	0.000	0.000	0.000	0.000
208	A	269	LEU	0	0.033	0.012	30.996	0.001	0.001	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.046	0.037	33.642	0.004	0.004	0.000	0.000	0.000	0.000
210	A	271	ALA	0	-0.049	-0.023	33.468	0.003	0.003	0.000	0.000	0.000	0.000
211	A	272	ALA	0	-0.033	-0.005	34.068	0.001	0.001	0.000	0.000	0.000	0.000
212	A	273	GLY	0	0.005	0.014	36.070	0.002	0.002	0.000	0.000	0.000	0.000
213	A	274	VAL	0	-0.081	-0.034	36.327	0.004	0.004	0.000	0.000	0.000	0.000
214	A	275	SER	0	0.015	0.008	37.255	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	276	THR	0	-0.042	-0.044	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	277	ILE	0	-0.001	0.007	36.961	0.002	0.002	0.000	0.000	0.000	0.000
217	A	278	ASN	0	-0.028	-0.016	32.516	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	279	LEU	0	0.023	0.019	35.988	0.003	0.003	0.000	0.000	0.000	0.000
219	A	280	ALA	0	0.006	0.010	36.143	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	281	SER	0	0.045	0.016	34.935	0.000	0.000	0.000	0.000	0.000	0.000
221	A	282	ASN	0	0.002	-0.009	36.832	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	283	GLY	0	0.025	0.019	40.173	0.001	0.001	0.000	0.000	0.000	0.000
223	A	284	LEU	0	-0.003	-0.001	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	285	MET	0	0.068	0.014	39.094	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	286	ALA	0	-0.013	0.009	42.674	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	TYR	0	0.002	-0.008	41.332	0.000	0.000	0.000	0.000	0.000	0.000
227	A	288	ILE	0	0.011	0.008	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	289	PRO	0	0.065	0.029	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	290	ARG	1	0.852	0.943	45.111	0.031	0.031	0.000	0.000	0.000	0.000
230	A	291	VAL	0	-0.063	-0.014	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	292	ASN	0	-0.016	-0.025	42.589	0.003	0.003	0.000	0.000	0.000	0.000
232	A	293	LYS	1	0.822	0.899	38.937	0.045	0.045	0.000	0.000	0.000	0.000
233	A	294	VAL	0	-0.016	-0.009	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	295	ILE	0	-0.026	-0.003	31.860	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	296	PHE	0	0.033	0.012	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	297	GLY	0	0.009	-0.001	26.428	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	298	ALA	0	-0.028	-0.001	26.627	0.004	0.004	0.000	0.000	0.000	0.000
238	A	299	LYS	1	0.791	0.866	21.211	0.059	0.059	0.000	0.000	0.000	0.000
239	A	300	ALA	0	0.004	0.002	23.183	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	301	VAL	0	0.003	0.002	25.904	0.002	0.002	0.000	0.000	0.000	0.000
241	A	302	TYR	0	0.025	0.017	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	303	GLN	0	-0.001	-0.008	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	304	ASN	0	-0.010	0.000	34.624	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	305	GLY	0	0.027	0.008	35.275	0.000	0.000	0.000	0.000	0.000	0.000
245	A	306	GLY	0	-0.017	0.012	34.029	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	307	LEU	0	-0.031	-0.020	30.298	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	308	LEU	0	0.032	0.018	24.101	0.005	0.005	0.000	0.000	0.000	0.000
248	A	309	VAL	0	-0.012	-0.010	26.584	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	310	ASP	-1	-0.802	-0.895	23.745	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	311	SER	0	0.045	0.009	26.482	0.003	0.003	0.000	0.000	0.000	0.000
251	A	312	GLY	0	-0.035	-0.012	28.702	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	313	ALA	0	-0.008	-0.005	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	314	CYS	0	-0.020	-0.008	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	315	ILE	0	0.008	0.011	34.770	0.001	0.001	0.000	0.000	0.000	0.000
255	A	316	ALA	0	-0.032	-0.019	34.847	0.000	0.000	0.000	0.000	0.000	0.000
256	A	317	ALA	0	0.008	0.005	35.599	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	318	GLN	0	-0.026	-0.018	37.512	0.001	0.001	0.000	0.000	0.000	0.000
258	A	319	ALA	0	0.025	0.008	40.280	0.000	0.000	0.000	0.000	0.000	0.000
259	A	320	ALA	0	-0.045	-0.038	39.392	0.000	0.000	0.000	0.000	0.000	0.000
260	A	321	HIS	0	0.026	0.024	41.469	0.001	0.001	0.000	0.000	0.000	0.000
261	A	322	GLU	-1	-0.881	-0.934	43.421	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	323	TYR	0	-0.082	-0.037	45.268	0.001	0.001	0.000	0.000	0.000	0.000
263	A	324	LEU	0	-0.031	-0.017	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	325	LYS	1	0.753	0.886	42.201	0.025	0.025	0.000	0.000	0.000	0.000
265	A	326	PRO	0	-0.007	-0.008	41.224	0.000	0.000	0.000	0.000	0.000	0.000
266	A	327	VAL	0	0.000	0.006	35.919	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	328	ILE	0	-0.052	-0.026	34.196	0.000	0.000	0.000	0.000	0.000	0.000
268	A	329	ALA	0	0.014	0.000	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	330	LEU	0	-0.042	-0.019	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	331	CYS	0	-0.035	-0.013	27.149	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	332	GLY	0	0.057	0.030	25.982	0.003	0.003	0.000	0.000	0.000	0.000
272	A	333	VAL	0	0.054	0.031	26.564	0.001	0.001	0.000	0.000	0.000	0.000
273	A	334	TYR	0	0.034	0.021	20.533	0.006	0.006	0.000	0.000	0.000	0.000
274	A	335	LYS	1	0.792	0.885	21.462	0.121	0.121	0.000	0.000	0.000	0.000
275	A	336	PHE	0	0.009	-0.004	24.709	0.007	0.007	0.000	0.000	0.000	0.000
276	A	337	CYS	0	-0.007	0.016	25.077	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	338	PRO	0	-0.009	0.018	27.531	0.002	0.002	0.000	0.000	0.000	0.000
278	A	339	GLU	-1	-0.840	-0.920	27.509	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	340	ASP	-1	-0.823	-0.917	31.485	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	341	PRO	0	-0.045	-0.024	31.336	0.002	0.002	0.000	0.000	0.000	0.000
281	A	342	SER	0	0.070	0.042	29.124	0.001	0.001	0.000	0.000	0.000	0.000
282	A	343	ASP	-1	-0.851	-0.935	32.066	0.012	0.012	0.000	0.000	0.000	0.000
283	A	344	GLU	-1	-0.979	-0.989	26.259	0.036	0.036	0.000	0.000	0.000	0.000
284	A	345	VAL	0	-0.009	-0.002	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	346	SER	0	-0.042	-0.031	30.114	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	347	ARG	1	0.750	0.852	31.878	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	348	GLY	0	-0.002	0.005	30.084	0.001	0.001	0.000	0.000	0.000	0.000
288	A	349	GLU	-1	-0.866	-0.893	28.431	0.032	0.032	0.000	0.000	0.000	0.000
289	A	350	LEU	0	-0.062	-0.020	22.897	0.003	0.003	0.000	0.000	0.000	0.000
290	A	373	THR	0	-0.029	-0.023	18.920	0.003	0.003	0.000	0.000	0.000	0.000
291	A	374	THR	0	0.020	0.007	21.008	0.011	0.011	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.069	-0.036	23.728	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	376	ASP	-1	-0.735	-0.856	26.447	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	377	TYR	0	0.055	0.025	29.266	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	378	ILE	0	-0.018	-0.014	31.646	0.001	0.001	0.000	0.000	0.000	0.000
296	A	379	PRO	0	0.039	0.022	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	380	PRO	0	0.058	0.018	37.079	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	381	ASP	-1	-0.879	-0.933	38.397	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	382	LEU	0	-0.049	-0.012	38.242	0.000	0.000	0.000	0.000	0.000	0.000
300	A	383	VAL	0	-0.010	-0.016	35.270	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	384	ASP	-1	-0.868	-0.905	38.155	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	385	VAL	0	-0.085	-0.047	36.503	0.000	0.000	0.000	0.000	0.000	0.000
303	A	386	TYR	0	0.020	-0.021	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	387	LEU	0	-0.024	-0.023	32.465	0.000	0.000	0.000	0.000	0.000	0.000
305	A	388	THR	0	0.026	0.014	30.601	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	389	ASN	0	-0.018	-0.021	28.322	0.004	0.004	0.000	0.000	0.000	0.000
307	A	390	LEU	0	0.049	0.023	30.466	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	391	GLY	0	0.010	0.011	33.788	0.004	0.004	0.000	0.000	0.000	0.000
309	A	392	PRO	0	-0.058	-0.040	35.085	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	393	GLN	0	0.002	0.019	35.462	0.005	0.005	0.000	0.000	0.000	0.000
311	A	394	THR	0	0.006	-0.024	38.000	0.001	0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.902	0.908	38.157	0.020	0.020	0.000	0.000	0.000	0.000
313	A	396	HIS	0	-0.007	0.000	39.240	0.001	0.001	0.000	0.000	0.000	0.000
314	A	397	HIS	0	0.032	0.040	38.618	0.001	0.001	0.000	0.000	0.000	0.000
315	A	398	LEU	0	-0.008	0.012	33.952	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	399	GLY	0	0.015	0.014	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	400	GLY	0	-0.005	0.007	38.076	0.001	0.001	0.000	0.000	0.000	0.000
318	A	401	ILE	0	0.048	0.024	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	402	TYR	0	-0.041	-0.037	30.347	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.008	-0.005	33.485	0.000	0.000	0.000	0.000	0.000	0.000
321	A	404	ASP	-1	-0.931	-0.959	34.730	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	405	HIS	0	-0.099	-0.055	29.464	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	406	TYR	0	-0.084	-0.062	26.394	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	407	LYS	1	0.871	0.928	31.318	0.039	0.039	0.000	0.000	0.000	0.000
325	A	408	ILE	0	0.009	0.000	32.601	0.001	0.001	0.000	0.000	0.000	0.000
326	A	409	GLU	-1	-0.831	-0.926	33.598	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	410	ASP	-1	-0.823	-0.884	28.453	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	411	ILE	0	-0.042	-0.016	28.824	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	412	GLY	0	0.024	0.016	31.083	0.003	0.003	0.000	0.000	0.000	0.000
330	A	413	PHE	0	-0.037	-0.004	27.428	0.004	0.004	0.000	0.000	0.000	0.000
331	A	414	SER	0	0.022	0.023	26.377	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	415	LEU	0	0.017	0.008	21.701	0.004	0.004	0.000	0.000	0.000	0.000
333	A	416	GLN	0	-0.017	-0.017	23.448	0.005	0.005	0.000	0.000	0.000	0.000
334	A	417	VAL	0	-0.037	-0.002	19.644	0.002	0.002	0.000	0.000	0.000	0.000

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