FMO DATABASE

FMODB ID: N9V6Q

Calculation Name: 3ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: O55012

Base Structure: X-ray

Registration Date: 2023-06-21

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3527763.699951
FMO2-HF: Nuclear repulsion	3422272.149396
FMO2-HF: Total energy	-105491.550555
FMO2-MP2: Total energy	-105795.782826

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:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

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.
-38.861	-30.996	11.776	-9.72	-9.92	-0.025

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.007

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	7	THR	0	0.066	0.023	2.933	-3.623	-0.549	0.558	-1.548	-2.084	0.010
4	A	8	ASP	-1	-0.828	-0.906	2.005	-34.215	-30.548	11.193	-7.823	-7.037	-0.036
5	A	9	ARG	1	0.920	0.958	3.243	-1.719	-0.719	0.026	-0.340	-0.686	0.001
6	A	10	ILE	0	-0.004	0.004	5.341	-0.048	0.076	-0.001	-0.009	-0.113	0.000
7	A	11	THR	0	0.003	0.000	6.760	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.016	-0.012	7.446	0.024	0.024	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.002	0.005	9.084	0.114	0.114	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.041	0.013	11.283	0.015	0.015	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.040	0.012	11.082	0.112	0.112	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.015	0.006	13.256	0.031	0.031	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.004	0.009	14.922	0.031	0.031	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.011	-0.007	17.023	0.018	0.018	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.038	0.016	17.723	0.014	0.014	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.008	-0.002	18.559	0.021	0.021	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.046	-0.019	21.019	0.018	0.018	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.029	0.014	22.592	0.015	0.015	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.059	0.031	22.528	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.966	0.984	25.073	0.041	0.041	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.071	-0.043	27.041	0.015	0.015	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.050	0.030	27.847	0.007	0.007	0.000	0.000	0.000	0.000
23	A	27	CYS	0	0.000	0.014	28.636	0.007	0.007	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.872	0.938	30.225	0.043	0.043	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.060	-0.018	32.818	0.006	0.006	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.010	0.006	33.033	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	THR	0	0.028	0.018	35.735	0.000	0.000	0.000	0.000	0.000	0.000
28	A	32	HIS	0	0.083	0.018	37.354	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.950	-0.963	40.569	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.015	0.005	42.583	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	MET	0	0.004	0.007	43.355	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.050	0.026	42.578	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.011	-0.004	37.040	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.956	0.978	37.645	0.030	0.030	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.988	0.980	37.203	0.039	0.039	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.948	0.987	35.512	0.022	0.022	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.012	-0.023	32.825	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.049	0.028	32.263	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.808	-0.901	32.872	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.024	-0.007	24.542	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.019	-0.002	27.766	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.021	0.016	28.408	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.035	-0.005	25.881	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	48	CYS	0	0.003	-0.004	24.574	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.075	-0.042	24.109	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.015	-0.011	25.695	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.868	-0.905	21.332	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.073	-0.043	19.779	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.016	0.005	15.533	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.019	0.029	17.241	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.006	-0.004	16.481	0.012	0.012	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.033	0.007	19.529	0.024	0.024	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.007	0.001	20.681	0.022	0.022	0.000	0.000	0.000	0.000
54	A	58	GLN	0	0.067	0.038	16.414	0.044	0.044	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.011	0.005	22.079	0.026	0.026	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.019	-0.026	24.994	0.020	0.020	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.863	-0.932	23.503	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.032	-0.010	24.606	0.019	0.019	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.037	-0.022	26.989	0.016	0.016	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.014	0.007	28.448	0.012	0.012	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.892	-0.919	27.016	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.847	0.916	30.275	0.084	0.084	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.110	-0.080	32.872	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.037	-0.024	32.621	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.019	-0.001	35.064	0.009	0.009	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.059	0.009	36.752	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.023	0.002	39.810	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.067	0.002	40.783	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.041	0.003	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.038	-0.014	35.797	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.031	0.023	37.495	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.018	-0.003	38.491	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.865	0.940	38.172	0.043	0.043	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.025	-0.012	33.455	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.014	0.002	35.444	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.004	0.006	37.785	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.034	-0.027	32.888	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.011	-0.004	33.062	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	83	HIS	0	0.019	0.019	34.446	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	HIS	0	0.044	0.009	35.435	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.008	-0.005	29.906	0.001	0.001	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.093	-0.029	33.107	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.034	-0.001	34.746	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.034	-0.033	35.785	0.003	0.003	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.002	0.016	31.515	0.002	0.002	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.003	-0.006	27.858	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.895	-0.955	29.560	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.912	0.948	21.654	0.199	0.199	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.027	-0.006	27.340	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.020	-0.001	28.702	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.018	0.014	28.697	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.041	0.030	24.625	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.013	-0.004	27.851	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.015	0.006	30.838	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.089	-0.041	27.884	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.880	0.951	27.057	0.183	0.183	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.016	0.007	30.399	0.015	0.015	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.032	-0.012	32.027	0.008	0.008	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.006	-0.001	32.280	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.015	0.003	34.139	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.008	0.002	36.501	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.053	0.021	38.143	0.003	0.003	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.013	-0.006	40.928	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.010	0.002	43.517	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.002	0.008	40.960	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.002	-0.023	43.908	0.003	0.003	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.773	-0.872	44.793	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.916	0.946	46.415	0.041	0.041	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.041	-0.009	47.194	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.056	0.020	49.295	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.016	0.014	52.095	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.053	0.024	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.008	0.010	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.018	0.021	48.746	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.849	-0.927	50.981	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.036	-0.017	47.060	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.008	-0.020	46.303	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.016	0.002	46.992	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.006	-0.002	48.050	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.007	0.013	41.953	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.846	0.930	43.567	0.051	0.051	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.873	0.946	44.880	0.045	0.045	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.025	-0.026	40.965	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.010	-0.003	39.329	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.883	0.921	40.750	0.061	0.061	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.027	-0.032	42.500	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.006	-0.005	37.690	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.007	-0.014	37.812	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.894	-0.946	38.910	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.829	0.912	38.250	0.084	0.084	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.006	0.000	34.895	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.027	-0.021	36.519	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.009	0.001	38.416	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.024	0.008	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.904	0.933	34.266	0.137	0.137	0.000	0.000	0.000	0.000
136	A	140	GLN	0	-0.061	-0.024	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.049	-0.019	39.346	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.028	0.001	34.986	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.017	-0.015	36.160	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.788	-0.879	37.608	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.061	0.008	39.376	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.113	-0.067	41.266	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.864	0.910	36.033	0.096	0.096	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.025	0.016	41.339	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.944	0.977	42.933	0.061	0.061	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.936	0.977	45.272	0.057	0.057	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.010	-0.005	48.846	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.000	-0.010	51.914	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.868	-0.928	50.117	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.063	-0.035	47.708	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.002	-0.007	43.357	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.011	-0.008	46.738	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.891	0.957	49.285	0.047	0.047	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.012	0.019	49.013	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.061	-0.001	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.042	0.023	48.053	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.123	0.034	51.203	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.855	-0.927	50.791	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.937	0.959	42.146	0.088	0.088	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.007	0.013	48.516	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.003	-0.001	50.730	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.908	0.957	47.168	0.079	0.079	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.004	-0.016	45.644	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.003	0.006	47.585	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.031	0.009	49.597	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.022	0.008	43.322	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.001	0.007	46.359	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.087	-0.049	47.694	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.012	-0.007	47.022	0.004	0.004	0.000	0.000	0.000	0.000
170	A	174	GLN	0	0.059	0.031	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	MET	0	-0.024	-0.019	46.158	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.749	-0.835	49.225	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.028	-0.011	45.831	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.048	-0.012	46.392	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.010	-0.009	47.942	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.832	-0.881	50.107	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	181	PHE	0	-0.043	-0.026	46.881	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.059	-0.037	50.217	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	VAL	0	-0.007	0.020	52.168	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.033	0.004	54.389	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.067	0.016	56.472	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.026	-0.011	57.454	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.865	-0.936	54.538	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.070	-0.020	51.331	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.003	-0.001	53.294	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.041	0.009	48.166	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.034	0.002	47.280	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.057	-0.017	43.019	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	ILE	0	0.036	0.012	45.250	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	194	ASN	0	0.034	0.012	47.499	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.008	0.004	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.011	-0.008	43.624	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.030	0.015	44.617	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	MET	0	0.053	0.040	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.038	-0.019	40.090	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.008	0.001	44.126	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.036	0.019	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.862	0.923	44.235	0.048	0.048	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.740	-0.836	42.478	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.037	0.010	45.356	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ILE	0	-0.001	0.009	48.878	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.797	0.891	44.303	0.057	0.057	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.010	0.006	45.221	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.012	-0.003	47.737	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.019	-0.005	49.862	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.032	0.018	47.315	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	TYR	0	0.015	-0.004	49.421	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.018	-0.001	51.658	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.840	-0.926	50.519	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.035	0.009	52.311	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	ILE	0	-0.025	-0.015	52.903	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.007	-0.005	56.477	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	ASN	0	-0.006	0.002	52.363	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.005	-0.015	54.805	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.046	-0.021	57.578	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.908	-0.951	58.150	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.874	0.941	54.486	0.054	0.054	0.000	0.000	0.000	0.000
218	A	222	TYR	0	-0.040	-0.007	60.388	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.009	-0.032	63.241	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.898	-0.926	61.113	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.120	-0.034	59.133	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	LYS	1	1.005	0.995	57.368	0.056	0.056	0.000	0.000	0.000	0.000
223	A	227	LYS	1	1.044	1.011	62.244	0.042	0.042	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.029	-0.033	58.591	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.045	0.030	55.721	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	CYS	0	0.059	0.024	59.354	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.908	0.968	61.860	0.047	0.047	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.942	-0.980	54.898	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.051	0.024	58.069	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.006	0.001	59.090	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.908	-0.947	57.856	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.017	0.007	54.121	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	TYR	0	0.005	0.001	57.352	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.960	0.981	60.099	0.042	0.042	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.858	0.918	55.232	0.056	0.056	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.046	0.027	55.515	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.041	0.034	57.791	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	THR	0	-0.034	-0.022	59.146	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.797	0.868	53.813	0.053	0.053	0.000	0.000	0.000	0.000
240	A	244	MET	0	0.009	0.015	56.845	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.012	-0.005	58.591	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.920	0.967	54.112	0.049	0.049	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.004	0.001	52.535	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.071	-0.042	56.459	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.896	-0.958	59.190	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.018	-0.012	50.242	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.025	-0.027	54.486	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	LYS	1	1.001	1.021	57.004	0.031	0.031	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.059	-0.017	55.505	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.001	-0.019	54.155	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.914	-0.950	55.707	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.057	-0.033	58.760	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.058	-0.021	54.361	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.030	-0.012	56.065	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.044	-0.005	51.108	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.789	-0.906	54.476	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.910	0.914	53.471	0.031	0.031	0.000	0.000	0.000	0.000
258	A	262	GLY	0	-0.018	0.009	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.823	-0.902	50.118	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	264	ILE	0	-0.087	-0.016	47.142	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)