FMO DATABASE

FMODB ID: JL6K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3530401.551337
FMO2-HF: Nuclear repulsion	3424909.16905
FMO2-HF: Total energy	-105492.382287
FMO2-MP2: Total energy	-105796.599484

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.
-48.76	-51.37	30.251	-16.076	-11.565	-0.063

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 : -0.005 / q_NPA : -0.039

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	0.072	0.027	2.848	-4.065	-0.699	0.759	-1.741	-2.385	0.012
4	A	8	ASP	-1	-0.803	-0.856	1.590	-42.578	-49.397	29.480	-14.050	-8.610	-0.076
5	A	9	ARG	1	0.942	0.967	3.689	-2.479	-1.636	0.012	-0.285	-0.570	0.001
6	A	10	ILE	0	-0.007	0.004	5.658	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.010	-0.017	6.456	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.017	-0.011	7.545	0.012	0.012	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.009	0.009	9.236	0.073	0.073	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.039	0.015	11.549	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.035	0.015	10.810	0.093	0.093	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.021	0.019	13.436	0.011	0.011	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.033	-0.001	15.129	0.015	0.015	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.013	-0.014	16.832	0.006	0.006	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.024	0.009	17.857	0.005	0.005	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.003	-0.011	18.801	0.013	0.013	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.047	-0.019	21.230	0.010	0.010	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.022	0.007	22.736	0.008	0.008	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.058	0.031	23.573	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.971	0.993	25.266	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.030	-0.020	27.212	0.011	0.011	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.056	0.039	27.946	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	CYS	0	-0.009	0.014	28.764	0.004	0.004	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.841	0.917	29.293	0.012	0.012	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.071	-0.025	32.974	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.011	-0.008	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	THR	0	0.037	0.022	35.884	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	HIS	0	0.081	0.026	37.547	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.823	-0.874	40.774	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.022	0.011	42.756	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	MET	0	0.013	0.007	43.589	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.057	0.031	42.683	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.015	-0.007	37.118	0.004	0.004	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.815	0.888	38.014	0.010	0.010	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.961	0.947	37.260	0.019	0.019	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.972	0.997	35.658	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.020	-0.028	32.952	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.047	0.028	32.320	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.807	-0.881	32.934	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.010	-0.002	24.508	0.002	0.002	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.014	0.000	27.925	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.032	0.020	28.479	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.021	-0.006	26.057	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.013	-0.013	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.065	-0.038	24.176	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.015	-0.020	25.774	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.849	-0.883	21.283	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.014	-0.012	19.818	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.003	-0.005	15.151	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.008	0.021	17.313	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.002	0.002	16.652	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.035	0.008	19.638	0.024	0.024	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.025	0.010	20.892	0.021	0.021	0.000	0.000	0.000	0.000
54	A	58	GLN	0	0.054	0.030	16.668	0.027	0.027	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.013	0.008	22.088	0.026	0.026	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.014	-0.021	25.027	0.017	0.017	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.807	-0.900	24.009	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.031	-0.011	24.713	0.017	0.017	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.013	-0.011	27.074	0.014	0.014	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.012	0.004	28.565	0.009	0.009	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.907	-0.931	27.625	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.884	0.947	30.371	0.057	0.057	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.107	-0.075	32.991	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.051	-0.032	32.614	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.011	0.002	35.328	0.008	0.008	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.076	0.017	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.055	-0.015	39.966	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.078	-0.002	40.922	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.045	0.000	41.562	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.024	-0.008	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.032	0.027	37.612	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.025	-0.002	38.567	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.843	0.919	38.300	0.024	0.024	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.015	-0.001	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.011	0.009	35.489	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.009	0.002	37.818	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.039	-0.034	32.978	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.001	-0.011	32.978	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	83	HIS	0	0.013	0.012	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	HIS	0	0.044	0.009	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.011	-0.006	30.122	0.001	0.001	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.073	-0.016	33.205	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.028	-0.003	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.016	-0.027	35.867	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.009	0.013	31.603	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.007	-0.003	27.449	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.850	-0.930	29.804	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.851	0.914	21.395	0.167	0.167	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.032	-0.012	27.462	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.020	-0.001	28.817	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.016	-0.007	28.704	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.037	0.031	24.968	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.012	-0.003	27.992	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.018	0.007	30.982	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.084	-0.040	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.831	0.919	26.773	0.165	0.165	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.016	0.003	30.563	0.012	0.012	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.034	-0.019	31.972	0.008	0.008	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.012	0.001	32.297	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.017	-0.001	34.167	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.007	0.002	36.474	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.056	0.022	37.874	0.003	0.003	0.000	0.000	0.000	0.000
103	A	107	SER	0	0.005	0.008	40.945	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	ASN	0	-0.006	-0.020	43.534	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.006	0.014	40.974	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.001	-0.019	43.971	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.756	-0.828	44.873	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.934	0.953	46.546	0.034	0.034	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.051	-0.042	47.448	0.002	0.002	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.039	0.010	49.474	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.007	0.011	52.244	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.075	0.038	49.981	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.010	0.012	48.392	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.017	0.020	48.860	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.842	-0.929	51.071	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.032	-0.009	47.164	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.007	-0.018	46.379	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.019	-0.001	47.045	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.010	-0.001	48.069	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.012	0.012	41.960	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.841	0.932	43.584	0.044	0.044	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.850	0.926	44.867	0.036	0.036	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.033	-0.018	41.023	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.008	-0.002	39.501	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.856	0.912	40.761	0.053	0.053	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.036	-0.036	42.688	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.012	-0.007	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.000	-0.017	37.792	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.904	-0.948	39.059	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.801	0.901	38.578	0.070	0.070	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.008	-0.001	35.057	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.016	-0.011	36.665	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.004	-0.016	38.568	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.026	0.007	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.883	0.929	34.197	0.131	0.131	0.000	0.000	0.000	0.000
136	A	140	GLN	0	-0.059	-0.023	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.058	-0.026	39.469	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.027	0.002	35.075	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.007	-0.008	36.285	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.743	-0.859	37.754	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.069	0.016	39.495	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.111	-0.075	41.453	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.802	0.878	36.014	0.080	0.080	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.020	0.020	41.510	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.882	0.944	43.035	0.051	0.051	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.915	0.965	45.281	0.047	0.047	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.017	0.000	48.941	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.006	-0.004	52.011	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.860	-0.930	50.386	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.022	-0.009	47.802	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.002	0.002	43.435	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.010	-0.003	46.847	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.840	0.911	49.401	0.040	0.040	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.002	0.002	49.201	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.070	-0.005	46.090	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.044	0.022	48.225	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.121	0.032	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.817	-0.904	51.023	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.955	0.972	42.246	0.082	0.082	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.006	0.022	48.657	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.001	-0.004	50.867	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.901	0.952	47.360	0.074	0.074	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.003	-0.018	45.686	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.002	0.002	47.728	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.022	0.006	49.834	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.022	0.012	43.429	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.000	0.002	46.502	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.079	-0.042	47.831	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.021	0.006	47.197	0.004	0.004	0.000	0.000	0.000	0.000
170	A	174	GLN	0	0.048	0.032	42.906	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	MET	0	-0.019	-0.013	46.298	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.773	-0.848	49.359	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.027	-0.013	46.003	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.052	-0.011	46.555	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.020	-0.002	48.073	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.803	-0.859	50.250	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	181	PHE	0	-0.030	-0.018	46.871	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.059	-0.026	50.301	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.001	0.022	52.242	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.024	0.001	54.418	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.072	0.009	56.514	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.041	-0.021	57.517	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.859	-0.934	54.587	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.064	-0.017	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.011	0.002	53.341	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.021	-0.003	48.349	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.036	0.003	47.405	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.066	-0.022	43.001	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	ILE	0	0.041	0.016	45.327	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	194	ASN	0	0.016	-0.001	47.573	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.001	0.006	43.197	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.009	-0.004	43.723	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.032	0.014	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	MET	0	0.046	0.040	45.845	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.036	-0.017	40.188	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.005	0.000	44.224	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.029	0.020	46.377	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.862	0.920	44.235	0.033	0.033	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.720	-0.832	42.568	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.041	0.017	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ILE	0	0.008	0.009	48.990	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.794	0.895	44.217	0.044	0.044	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.003	0.000	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.018	-0.001	47.854	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.016	-0.003	49.970	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.029	0.017	47.464	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	TYR	0	0.015	-0.001	49.537	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.011	-0.005	51.782	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.831	-0.918	50.465	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.025	0.004	52.438	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	ILE	0	-0.026	-0.016	53.028	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.020	-0.009	56.610	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.006	0.012	52.400	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.016	-0.023	55.100	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.037	-0.014	57.708	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.829	-0.903	58.022	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.887	0.946	54.679	0.048	0.048	0.000	0.000	0.000	0.000
218	A	222	TYR	0	-0.060	-0.018	60.515	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.002	-0.024	63.373	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.892	-0.928	61.100	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.112	-0.041	59.141	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.947	0.973	56.994	0.054	0.054	0.000	0.000	0.000	0.000
223	A	227	LYS	1	1.043	1.010	62.390	0.039	0.039	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.056	-0.048	58.250	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.042	0.026	55.661	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	CYS	0	0.042	0.030	59.504	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.909	0.963	62.025	0.045	0.045	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.899	-0.963	55.775	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.062	0.027	58.219	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.004	0.010	59.235	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.873	-0.928	57.915	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.006	0.003	54.302	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	TYR	0	0.015	-0.002	57.497	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.953	0.978	60.239	0.039	0.039	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.823	0.897	55.366	0.052	0.052	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.045	0.023	55.617	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.034	0.033	57.927	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	THR	0	-0.032	-0.014	59.174	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.830	0.878	54.003	0.048	0.048	0.000	0.000	0.000	0.000
240	A	244	MET	0	-0.003	0.011	56.972	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.020	-0.019	58.716	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.896	0.941	54.206	0.043	0.043	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.023	-0.008	52.568	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.067	-0.040	56.579	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.880	-0.950	59.205	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.018	-0.014	50.353	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.027	-0.029	54.384	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	LYS	1	1.002	1.022	57.109	0.024	0.024	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.045	-0.011	55.659	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.001	-0.018	54.290	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.919	-0.952	55.803	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.036	-0.009	58.851	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.063	-0.026	54.473	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.028	-0.009	56.145	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.058	-0.013	51.156	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.795	-0.915	54.515	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.937	0.945	53.552	0.023	0.023	0.000	0.000	0.000	0.000
258	A	262	GLY	0	-0.010	0.003	52.906	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.826	-0.905	50.151	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	264	ILE	0	-0.101	-0.025	47.223	-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)