FMO DATABASE

FMODB ID: N2NYQ

Calculation Name: 2ZDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZDS

Chain ID: A

ChEMBL ID:

UniProt ID: O69946

Base Structure: X-ray

Registration Date: 2023-09-27

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5119618.902849
FMO2-HF: Nuclear repulsion	4992043.829264
FMO2-HF: Total energy	-127575.073585
FMO2-MP2: Total energy	-127950.532088

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-13.662	-6.611	2.247	-3.925	-5.373	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.026

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	3	ASN	0	-0.057	-0.025	3.242	-1.287	0.514	0.064	-0.879	-0.986	-0.001
4	A	4	PHE	0	0.022	-0.007	4.715	0.168	0.334	-0.001	-0.010	-0.154	0.000
5	A	5	THR	0	-0.028	-0.020	7.506	0.064	0.064	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.011	0.019	11.217	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.024	0.003	14.380	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.003	-0.026	17.464	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.048	0.027	20.287	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.080	-0.066	22.020	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.020	-0.022	19.198	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.006	0.017	23.756	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.837	-0.876	26.338	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.046	-0.021	23.990	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.013	0.004	26.323	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.030	0.018	21.046	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.779	-0.860	22.278	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.838	-0.891	22.638	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.005	0.009	19.025	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.011	0.005	18.115	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.768	0.858	17.670	0.096	0.096	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.019	-0.017	18.283	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.050	0.027	14.571	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.850	0.925	13.628	0.106	0.106	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.880	-0.930	14.032	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.069	-0.041	14.225	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.005	0.006	10.657	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.069	-0.054	8.835	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.800	-0.866	5.766	-1.040	-1.040	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.014	-0.010	8.838	0.083	0.083	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.004	-0.003	12.033	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.701	-0.780	15.183	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.019	16.998	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.085	0.043	20.581	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.099	-0.031	23.405	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.036	-0.022	25.119	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.054	0.030	27.178	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.856	-0.927	27.740	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.028	-0.001	23.557	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.050	0.001	24.151	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.772	-0.846	26.263	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.047	0.026	28.621	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.791	-0.882	30.634	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.788	0.876	32.256	0.050	0.050	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.035	0.024	28.844	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.015	-0.002	30.691	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.061	-0.039	33.716	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.845	-0.904	33.518	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.082	-0.047	32.859	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.043	-0.037	31.056	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.001	-0.016	27.806	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.036	0.028	25.030	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.849	-0.928	25.263	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.097	-0.060	25.753	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.810	0.898	22.621	0.064	0.064	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.042	0.026	21.099	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.021	-0.020	21.251	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.045	-0.016	22.595	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.031	0.006	16.835	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.886	-0.936	17.733	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.708	0.859	18.776	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.090	-0.080	17.619	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.001	0.001	14.807	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.075	-0.016	12.646	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.848	0.913	10.115	0.355	0.355	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.031	-0.024	13.850	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.018	0.001	9.433	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.025	0.013	15.728	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.023	0.003	18.313	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.003	-0.033	20.126	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.014	-0.029	22.869	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.024	-0.001	21.845	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.010	0.000	27.276	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.013	0.004	30.426	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.051	0.019	30.152	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.070	-0.050	31.163	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.006	-0.012	32.971	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.003	33.720	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.014	-0.012	36.158	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.805	-0.888	36.684	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.028	-0.004	38.843	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.095	-0.042	41.535	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.022	0.027	39.847	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.817	-0.902	41.374	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.892	-0.953	41.324	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.749	0.853	36.778	0.048	0.048	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.004	-0.007	36.404	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.922	-0.952	37.543	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.046	-0.024	37.057	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.054	-0.018	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.006	0.017	33.382	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.034	0.015	33.797	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.046	0.016	36.586	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.689	0.789	34.225	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.003	0.005	35.209	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.039	0.028	39.497	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.005	-0.008	41.399	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.863	-0.908	44.621	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.030	0.026	44.591	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.868	-0.938	45.667	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.015	-0.010	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.812	-0.873	43.440	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.006	-0.016	43.764	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.016	40.159	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.810	0.928	39.162	0.031	0.031	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.074	-0.043	39.111	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.708	0.822	40.005	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.026	0.008	35.415	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.029	0.005	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.049	-0.022	35.940	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.734	-0.830	32.478	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.006	0.014	29.567	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.875	0.946	30.663	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.852	-0.920	32.003	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.032	-0.035	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.018	0.020	27.367	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.836	0.913	27.781	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.034	-0.015	28.157	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.029	0.011	23.688	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.043	0.020	24.110	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.787	0.898	25.650	0.028	0.028	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.042	-0.016	21.064	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.013	0.004	21.730	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.065	-0.028	18.466	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.776	-0.855	18.632	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.019	-0.016	18.419	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.015	-0.018	20.816	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.030	0.025	18.077	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.012	-0.015	22.266	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.055	-0.013	25.621	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.008	-0.028	28.613	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.044	0.038	32.054	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.006	-0.016	34.427	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.053	0.037	36.951	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.021	-0.012	38.571	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.052	0.053	34.032	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.030	-0.035	38.434	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.020	-0.011	41.488	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	0.012	36.895	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.017	-0.009	40.304	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.067	-0.035	42.684	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.026	0.000	45.174	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.008	-0.011	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.016	-0.017	48.783	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.046	0.044	46.011	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.037	-0.028	47.698	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.725	-0.848	42.938	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.012	-0.013	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.084	-0.054	46.182	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.069	0.040	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.798	-0.890	41.148	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.870	0.938	42.383	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.005	0.010	41.025	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.005	-0.016	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.055	-0.038	38.530	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.835	-0.908	40.205	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.012	0.001	31.718	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.032	0.022	36.686	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.879	-0.938	37.773	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.731	0.836	37.980	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.046	0.005	29.901	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.012	0.017	34.340	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.028	0.015	35.546	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.068	-0.031	31.927	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.017	-0.006	29.518	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.819	-0.898	31.777	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.079	-0.034	32.273	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.017	0.009	26.273	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.796	-0.905	28.673	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.110	-0.042	30.270	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.887	-0.961	29.336	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.039	0.002	26.821	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.078	-0.039	23.791	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.777	0.873	17.140	0.061	0.061	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.007	0.000	23.409	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.006	-0.012	20.776	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.027	0.006	22.827	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.842	-0.921	22.170	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.035	-0.014	23.893	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.893	0.953	25.163	0.088	0.088	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.006	-0.019	27.519	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.029	-0.022	30.822	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.710	-0.823	29.016	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.046	-0.021	32.098	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.027	0.009	29.155	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.008	0.012	29.178	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.750	-0.878	28.981	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.052	-0.027	26.403	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.013	-0.014	28.757	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.040	-0.040	31.945	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.003	-0.015	26.065	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.005	0.007	28.507	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.774	0.866	31.095	0.029	0.029	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.004	-0.003	30.920	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.021	0.006	26.513	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.962	-0.984	30.954	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.029	-0.005	34.316	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.042	-0.015	31.007	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.016	-0.010	33.240	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.036	-0.025	29.225	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.741	0.856	29.048	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.023	0.013	26.315	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.072	0.057	25.640	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.023	-0.018	26.624	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.035	0.013	23.151	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.061	-0.029	21.840	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.002	-0.016	18.399	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.005	-0.018	15.769	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.696	-0.835	17.770	-0.218	-0.218	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.002	0.007	16.969	0.022	0.022	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.040	-0.043	20.131	0.021	0.021	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.068	-0.002	22.335	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.014	0.012	22.784	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.011	0.017	22.425	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.013	-0.004	25.133	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.060	-0.041	28.254	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.833	-0.886	27.937	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.005	0.023	26.463	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.800	-0.905	22.730	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.005	0.001	19.354	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.010	-0.009	18.245	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.029	-0.001	19.942	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.004	0.000	20.718	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.012	-0.001	15.318	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.037	-0.012	19.243	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.856	-0.906	20.927	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.008	-0.001	22.332	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.886	0.934	18.976	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.873	-0.920	18.836	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.782	0.861	21.243	0.014	0.014	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.032	0.004	15.912	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.066	-0.051	16.935	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.041	-0.016	15.028	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.012	0.013	12.738	0.018	0.018	0.000	0.000	0.000	0.000
235	A	235	ASH	0	-0.052	-0.032	14.004	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.034	-0.027	12.737	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.774	0.890	15.263	0.138	0.138	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.750	-0.882	18.069	-0.211	-0.211	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.005	-0.011	19.861	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.765	0.884	23.359	0.124	0.124	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.793	0.887	25.658	0.105	0.105	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.830	0.893	28.879	0.067	0.067	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.005	0.008	32.030	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.767	-0.864	34.794	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.030	-0.018	37.599	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.788	0.887	40.023	0.053	0.053	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.031	-0.019	34.882	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.043	0.018	37.391	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.785	0.837	30.884	0.068	0.068	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.041	0.023	33.620	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.019	0.026	34.638	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.049	-0.043	35.342	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	HIS	0	0.024	0.011	38.000	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.039	0.006	36.735	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.020	0.015	35.071	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.043	0.008	29.590	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.055	0.016	31.289	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.818	-0.868	32.116	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.021	-0.001	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.785	0.861	35.231	0.055	0.055	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.821	0.932	31.133	0.085	0.085	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.049	-0.020	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.005	-0.013	26.774	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.772	-0.885	28.128	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.027	0.016	23.770	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.050	-0.027	21.675	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.022	-0.003	18.677	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.041	0.004	14.792	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.018	0.005	16.222	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.060	-0.037	17.039	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.047	-0.019	20.164	0.020	0.020	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.827	-0.908	21.594	-0.117	-0.117	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.009	0.016	16.894	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.014	0.008	18.156	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.007	-0.032	12.936	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.814	-0.885	12.985	-0.309	-0.309	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.899	-0.962	13.402	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.009	0.001	13.287	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.035	0.016	7.119	0.028	0.028	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.804	0.887	10.317	0.213	0.213	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.035	-0.012	12.337	0.059	0.059	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.043	0.011	10.617	0.038	0.038	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.909	0.968	8.989	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.079	-0.057	10.491	0.080	0.080	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.055	-0.021	13.866	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.902	-0.927	11.845	0.307	0.307	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.007	-0.014	10.210	0.044	0.044	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.088	-0.066	8.614	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.003	0.017	10.207	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.028	-0.006	8.891	-0.130	-0.130	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.014	0.005	7.675	0.118	0.118	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.030	-0.026	9.771	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.025	0.005	11.547	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.801	-0.868	14.341	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	295	TRP	0	-0.035	-0.020	17.142	0.009	0.009	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.823	-0.911	18.788	-0.110	-0.110	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.828	-0.900	22.430	-0.143	-0.143	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.002	0.008	24.426	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.070	-0.032	27.141	0.009	0.009	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.083	-0.023	21.442	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.811	-0.912	24.439	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.834	0.876	21.638	0.108	0.108	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.032	-0.018	20.209	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.058	-0.027	19.937	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.044	0.002	19.214	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.004	0.017	16.475	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.042	0.031	13.654	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.826	-0.855	13.340	-0.237	-0.237	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.016	0.001	14.007	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.027	0.024	7.621	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.048	-0.035	9.418	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.750	0.853	10.119	0.194	0.194	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.002	0.011	9.397	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.868	0.916	3.789	0.661	0.876	0.000	-0.024	-0.192	0.000
315	A	315	ALA	0	-0.055	-0.009	6.046	-0.137	-0.137	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.062	-0.040	8.214	0.088	0.088	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.821	-0.888	2.964	-4.262	-2.666	0.291	-0.957	-0.930	-0.008
318	A	318	PHE	0	-0.041	-0.019	4.317	-0.580	-0.346	-0.001	-0.038	-0.195	0.000
319	A	319	GLU	-1	-0.892	-0.953	2.526	-6.005	-3.008	1.895	-2.012	-2.880	-0.029
320	A	320	PRO	0	-0.033	0.000	5.107	-0.232	-0.190	-0.001	-0.005	-0.036	0.000
321	A	321	PRO	0	-0.046	-0.028	8.172	0.049	0.049	0.000	0.000	0.000	0.000

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