FMO DATABASE

FMODB ID: 2JLGR

Calculation Name: 3ZLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLA

Chain ID: A

ChEMBL ID:

UniProt ID: P16495

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2847678.14815
FMO2-HF: Nuclear repulsion	2755031.65143
FMO2-HF: Total energy	-92646.49672
FMO2-MP2: Total energy	-92919.63307

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-1.398	0.857	-0.017	-1.258	-0.98	0.005

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015

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	1	MET	0	0.008	-0.012	3.820	-0.422	1.833	-0.017	-1.258	-0.980	0.005
4	A	2	ILE	0	-0.022	-0.004	6.899	0.044	0.044	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.934	-0.955	10.330	-0.645	-0.645	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.064	-0.032	13.633	0.019	0.019	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.900	-0.941	16.769	-0.424	-0.424	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.055	-0.042	20.093	0.031	0.031	0.000	0.000	0.000	0.000
9	A	7	HIS	0	0.008	-0.002	23.812	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.937	-0.955	27.333	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.017	-0.013	30.937	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.022	-0.017	33.774	0.003	0.003	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.036	0.013	37.373	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	ASN	0	-0.068	-0.029	38.642	0.006	0.006	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.047	0.034	38.319	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.032	-0.026	41.314	0.004	0.004	0.000	0.000	0.000	0.000
17	A	15	SER	0	-0.028	-0.016	43.624	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.016	-0.006	42.109	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	17	PHE	0	0.055	0.048	44.548	0.001	0.001	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.886	-0.958	46.427	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.009	0.015	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.740	-0.873	51.158	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.018	0.018	51.169	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.022	0.014	48.373	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.084	-0.072	50.226	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.008	0.005	52.940	0.001	0.001	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.035	0.017	48.841	0.003	0.003	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.007	0.001	49.629	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.866	0.910	51.782	0.040	0.040	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.885	0.956	52.490	0.057	0.057	0.000	0.000	0.000	0.000
31	A	29	VAL	0	-0.018	-0.009	50.200	0.001	0.001	0.000	0.000	0.000	0.000
32	A	30	HIS	0	0.036	0.011	47.431	0.003	0.003	0.000	0.000	0.000	0.000
33	A	31	THR	0	-0.113	-0.060	52.735	0.002	0.002	0.000	0.000	0.000	0.000
34	A	32	THR	0	0.024	0.024	55.709	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.016	0.015	56.293	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.048	-0.024	53.935	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	SER	0	0.028	-0.010	57.160	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	TYR	0	0.029	-0.035	57.866	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.827	-0.897	58.670	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	38	HIS	0	0.024	0.027	54.005	0.000	0.000	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.020	0.020	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.911	0.949	54.065	0.022	0.022	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.028	-0.012	50.919	0.001	0.001	0.000	0.000	0.000	0.000
44	A	42	PHE	0	-0.020	0.001	46.676	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	TYR	0	0.014	-0.012	49.821	0.000	0.000	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.029	-0.006	51.563	0.001	0.001	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.834	0.898	48.152	0.025	0.025	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.071	0.043	47.129	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	47	ARG	1	0.933	0.955	45.504	0.015	0.015	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.803	-0.889	43.932	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.027	0.025	42.447	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.985	0.999	40.362	0.037	0.037	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.021	-0.013	38.944	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.043	-0.045	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.023	0.004	37.094	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.003	-0.002	35.078	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.885	0.944	33.165	0.030	0.030	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.945	0.984	31.730	0.050	0.050	0.000	0.000	0.000	0.000
59	A	57	SER	0	0.031	0.010	28.049	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.849	-0.923	29.928	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	59	TRP	0	0.080	0.024	31.117	0.009	0.009	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.874	-0.926	32.822	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.015	-0.006	35.939	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.013	0.009	38.346	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.071	-0.038	41.993	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.017	0.000	44.618	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.041	-0.008	47.436	0.003	0.003	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.034	0.005	50.186	0.001	0.001	0.000	0.000	0.000	0.000
69	A	67	GLY	0	-0.019	-0.020	51.706	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	TRP	0	0.041	0.030	50.763	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.967	0.979	45.289	0.055	0.055	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.004	0.004	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.014	0.018	40.721	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	VAL	0	-0.089	-0.046	40.767	0.001	0.001	0.000	0.000	0.000	0.000
75	A	73	TYR	0	0.033	0.019	36.462	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.057	-0.026	34.072	0.009	0.009	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.032	-0.010	34.386	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	76	ASN	0	-0.137	-0.054	35.570	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.015	0.016	27.241	0.004	0.004	0.000	0.000	0.000	0.000
80	A	78	PRO	0	-0.029	-0.033	29.257	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.017	0.006	27.267	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	80	ASN	0	0.004	0.014	27.903	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.860	0.951	30.509	0.076	0.076	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.049	-0.029	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	83	ASN	0	0.074	0.042	30.070	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	84	PRO	0	-0.008	-0.003	32.124	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	VAL	0	-0.022	-0.007	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.057	0.040	37.938	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.838	-0.924	40.733	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.946	-0.978	43.729	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.024	0.022	42.076	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.036	-0.011	42.789	0.004	0.004	0.000	0.000	0.000	0.000
93	A	91	THR	0	0.079	0.027	39.994	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.045	0.007	41.599	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.059	-0.033	43.238	0.003	0.003	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.861	0.916	42.875	0.077	0.077	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.010	0.022	46.191	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.006	-0.028	47.756	0.003	0.003	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.042	0.026	49.400	0.002	0.002	0.000	0.000	0.000	0.000
100	A	98	PHE	0	-0.013	-0.016	48.726	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.013	-0.004	51.195	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	ALA	0	0.027	0.027	53.879	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	ARG	1	0.763	0.865	55.430	0.042	0.042	0.000	0.000	0.000	0.000
104	A	102	TYR	0	0.013	-0.005	56.535	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.030	-0.015	57.650	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.014	0.014	59.930	0.001	0.001	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.754	-0.834	60.248	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.881	0.934	61.455	0.033	0.033	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.048	-0.031	63.887	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	LEU	0	0.003	0.021	65.784	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.912	0.969	65.280	0.031	0.031	0.000	0.000	0.000	0.000
112	A	110	VAL	0	-0.060	-0.018	66.928	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	SER	0	0.050	0.013	69.952	0.001	0.001	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.757	-0.882	71.600	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	113	PRO	0	0.011	0.010	72.928	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.835	-0.904	66.759	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.858	0.906	67.933	0.022	0.022	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.011	0.016	67.787	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.008	0.013	65.199	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.034	-0.014	62.476	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.876	0.926	63.489	0.021	0.021	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.038	-0.012	64.908	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.808	0.900	61.251	0.023	0.023	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.016	-0.011	57.779	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.036	0.030	57.684	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.021	-0.003	55.204	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	PRO	0	-0.020	-0.011	52.444	0.001	0.001	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.008	-0.006	50.019	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.033	0.032	54.219	0.001	0.001	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.751	-0.851	57.824	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.754	0.886	53.916	0.015	0.015	0.000	0.000	0.000	0.000
132	A	130	ASN	0	-0.141	-0.084	54.534	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.031	-0.017	58.585	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	ILE	0	0.026	0.042	60.538	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.042	-0.037	61.708	0.000	0.000	0.000	0.000	0.000	0.000
136	A	134	TRP	0	0.031	-0.024	61.349	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.036	-0.014	65.275	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.808	-0.890	65.182	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.040	0.023	66.672	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.867	-0.942	64.563	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.847	-0.915	62.712	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	140	VAL	0	0.032	0.027	61.208	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.030	-0.036	60.082	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	LEU	0	0.001	-0.010	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.015	-0.024	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	PHE	0	-0.015	0.000	55.342	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.070	-0.010	52.824	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.007	0.006	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	GLY	0	0.036	0.017	49.034	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.011	-0.018	49.804	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.724	-0.853	48.541	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	150	MET	0	-0.090	-0.031	48.537	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	PHE	0	0.014	0.006	51.645	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.009	0.005	54.381	0.002	0.002	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.018	0.006	57.115	0.002	0.002	0.000	0.000	0.000	0.000
156	A	154	THR	0	0.001	-0.005	58.745	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.015	-0.009	55.785	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.875	0.920	60.332	0.027	0.027	0.000	0.000	0.000	0.000
159	A	157	PHE	0	0.029	0.005	58.158	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	TYR	0	0.056	0.037	59.418	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.021	0.000	54.295	0.001	0.001	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.016	-0.005	54.361	0.000	0.000	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.023	0.021	55.967	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.007	0.004	55.334	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	GLY	0	0.007	-0.006	53.664	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.006	-0.012	54.289	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	TYR	0	-0.004	0.000	56.340	0.002	0.002	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.910	0.960	52.388	0.024	0.024	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.035	-0.016	51.161	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	GLN	0	0.003	0.009	53.696	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	ARG	1	0.815	0.915	56.723	0.016	0.016	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.932	0.949	53.459	0.010	0.010	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.836	-0.891	52.220	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	172	MET	0	-0.059	-0.019	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.784	-0.893	43.763	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	174	PRO	0	0.050	-0.007	47.895	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.920	0.968	40.460	0.032	0.032	0.000	0.000	0.000	0.000
178	A	176	TYR	0	-0.076	-0.043	42.783	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.014	0.003	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.889	-0.938	42.861	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.807	0.886	44.712	0.052	0.052	0.000	0.000	0.000	0.000
182	A	180	THR	0	0.034	0.003	46.741	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	181	MET	0	0.024	0.011	49.851	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.888	0.962	42.428	0.058	0.058	0.000	0.000	0.000	0.000
185	A	183	GLN	0	-0.025	-0.006	47.661	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	184	ARG	1	0.917	0.957	49.464	0.058	0.058	0.000	0.000	0.000	0.000
187	A	185	TYR	0	-0.010	-0.009	54.846	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	MET	0	-0.009	-0.006	58.380	0.001	0.001	0.000	0.000	0.000	0.000
189	A	187	GLY	0	0.014	0.009	58.501	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	LEU	0	-0.030	-0.004	57.646	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.757	-0.885	52.915	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	190	ALA	0	0.043	0.029	52.418	0.002	0.002	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.027	0.027	54.534	0.002	0.002	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.038	-0.026	56.385	0.002	0.002	0.000	0.000	0.000	0.000
195	A	193	TRP	0	-0.020	-0.035	54.525	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	THR	0	-0.041	-0.027	56.713	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	VAL	0	0.031	0.008	59.059	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.030	0.005	62.608	0.001	0.001	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.826	0.891	62.484	0.029	0.029	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.038	0.029	62.409	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	THR	0	0.035	-0.005	63.935	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.802	-0.879	64.521	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.034	0.019	59.942	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	GLN	0	-0.036	-0.006	62.948	0.002	0.002	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.030	-0.004	65.482	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ALA	0	0.032	0.009	62.711	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.006	-0.012	61.238	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	THR	0	-0.007	-0.008	63.483	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.005	0.016	65.850	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.012	-0.004	60.734	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	SER	0	-0.082	-0.052	63.816	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	SER	0	-0.058	-0.042	64.932	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.010	0.000	63.384	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	GLY	0	0.012	0.022	65.296	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	TRP	0	0.001	0.001	56.989	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.915	0.962	60.267	0.011	0.011	0.000	0.000	0.000	0.000
217	A	215	LYS	1	0.974	0.993	54.757	0.008	0.008	0.000	0.000	0.000	0.000
218	A	216	THR	0	-0.010	-0.016	57.300	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ASN	0	0.048	0.017	56.153	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	VAL	0	0.013	0.012	59.800	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	SER	0	0.053	0.019	63.169	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.062	0.023	66.858	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	ALA	0	0.078	0.026	69.480	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.001	0.005	66.207	0.000	0.000	0.000	0.000	0.000	0.000
225	A	223	ARG	1	0.851	0.921	62.599	0.007	0.007	0.000	0.000	0.000	0.000
226	A	224	ASP	-1	-0.790	-0.888	67.354	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	225	PHE	0	0.016	0.001	69.196	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.006	-0.012	64.097	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	ALA	0	-0.006	-0.002	67.472	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	LYS	1	0.846	0.919	68.381	0.003	0.003	0.000	0.000	0.000	0.000
231	A	229	PHE	0	-0.023	0.002	68.055	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.020	0.013	67.066	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.026	-0.019	62.895	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	ASN	0	0.003	0.015	59.876	-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:-1:GLY)