FMO DATABASE

FMODB ID: KG3J3

Calculation Name: 1U0R-D-Xray372

Preferred Name: Inorganic polyphosphate/ATP-NAD kinase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1U0R

Chain ID: D

ChEMBL ID: CHEMBL6176

UniProt ID: P9WHV7

Base Structure: X-ray

Registration Date: 2023-09-21

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4012195.537021
FMO2-HF: Nuclear repulsion	3898300.279445
FMO2-HF: Total energy	-113895.257575
FMO2-MP2: Total energy	-114229.309708

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(D:2:THR)

Summations of interaction energy for fragment #1(D:2:THR)

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.
-3.591	-1.882	0.007	-0.762	-0.954	0.003

Interaction energy analysis for fragmet #1(D:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.032

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	D	4	HIS	0	0.024	0.015	3.705	-1.951	-0.242	0.007	-0.762	-0.954	0.003
4	D	5	ARG	1	0.856	0.910	6.138	0.367	0.367	0.000	0.000	0.000	0.000
5	D	6	SER	0	0.046	-0.042	8.870	-0.163	-0.163	0.000	0.000	0.000	0.000
6	D	7	VAL	0	0.015	-0.008	11.222	0.099	0.099	0.000	0.000	0.000	0.000
7	D	8	LEU	0	-0.004	0.018	14.980	-0.021	-0.021	0.000	0.000	0.000	0.000
8	D	9	LEU	0	0.027	0.027	17.133	0.040	0.040	0.000	0.000	0.000	0.000
9	D	10	VAL	0	-0.010	-0.008	20.140	-0.009	-0.009	0.000	0.000	0.000	0.000
10	D	11	VAL	0	-0.028	-0.026	23.169	0.015	0.015	0.000	0.000	0.000	0.000
11	D	12	HIS	0	0.010	0.011	26.299	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	13	THR	0	0.033	0.017	27.818	0.006	0.006	0.000	0.000	0.000	0.000
13	D	14	GLY	0	-0.010	0.005	30.097	0.005	0.005	0.000	0.000	0.000	0.000
14	D	15	ARG	1	0.788	0.905	31.923	0.060	0.060	0.000	0.000	0.000	0.000
15	D	16	ASP	-1	-0.901	-0.950	34.403	-0.050	-0.050	0.000	0.000	0.000	0.000
16	D	17	GLU	-1	-0.895	-0.972	34.085	-0.051	-0.051	0.000	0.000	0.000	0.000
17	D	18	ALA	0	0.023	0.004	32.512	0.002	0.002	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.010	-0.003	28.440	0.000	0.000	0.000	0.000	0.000	0.000
19	D	20	GLU	-1	-0.833	-0.921	27.576	-0.067	-0.067	0.000	0.000	0.000	0.000
20	D	21	THR	0	0.001	-0.001	27.409	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	22	ALA	0	0.044	0.009	24.198	0.001	0.001	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.937	0.993	22.845	0.095	0.095	0.000	0.000	0.000	0.000
23	D	24	ARG	1	0.812	0.911	22.999	0.040	0.040	0.000	0.000	0.000	0.000
24	D	25	VAL	0	0.041	0.002	19.780	0.007	0.007	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.799	-0.920	19.097	-0.163	-0.163	0.000	0.000	0.000	0.000
26	D	27	LYS	1	0.912	0.964	18.963	0.043	0.043	0.000	0.000	0.000	0.000
27	D	28	VAL	0	0.036	0.027	19.495	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	29	LEU	0	0.006	0.003	15.769	0.013	0.013	0.000	0.000	0.000	0.000
29	D	30	GLY	0	0.029	-0.006	15.272	-0.034	-0.034	0.000	0.000	0.000	0.000
30	D	31	ASP	-1	-0.952	-0.967	15.420	-0.047	-0.047	0.000	0.000	0.000	0.000
31	D	32	ASN	0	-0.095	-0.069	16.190	0.054	0.054	0.000	0.000	0.000	0.000
32	D	33	LYS	1	0.847	0.918	10.766	-0.025	-0.025	0.000	0.000	0.000	0.000
33	D	34	ILE	0	-0.024	0.001	10.884	-0.024	-0.024	0.000	0.000	0.000	0.000
34	D	35	ALA	0	0.029	0.057	10.413	-0.104	-0.104	0.000	0.000	0.000	0.000
35	D	36	LEU	0	-0.025	0.022	11.881	-0.011	-0.011	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.952	0.988	11.007	0.531	0.531	0.000	0.000	0.000	0.000
37	D	38	VAL	0	0.025	-0.005	15.167	0.053	0.053	0.000	0.000	0.000	0.000
38	D	39	LEU	0	-0.054	-0.007	17.560	-0.027	-0.027	0.000	0.000	0.000	0.000
39	D	40	SER	0	0.105	0.029	20.114	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	41	ALA	0	-0.090	-0.041	22.081	0.005	0.005	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.805	-0.908	21.801	-0.140	-0.140	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.046	0.048	20.752	0.006	0.006	0.000	0.000	0.000	0.000
43	D	44	VAL	0	-0.065	-0.012	22.833	-0.005	-0.005	0.000	0.000	0.000	0.000
44	D	45	ASP	-1	-0.947	-0.988	25.865	-0.110	-0.110	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.940	0.962	26.757	0.091	0.091	0.000	0.000	0.000	0.000
46	D	47	GLY	0	0.024	0.041	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	48	SER	0	0.057	-0.009	22.612	0.000	0.000	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.048	-0.049	24.326	0.004	0.004	0.000	0.000	0.000	0.000
49	D	50	HIS	0	-0.080	-0.042	23.658	0.020	0.020	0.000	0.000	0.000	0.000
50	D	51	LEU	0	0.001	0.005	21.731	-0.008	-0.008	0.000	0.000	0.000	0.000
51	D	52	ALA	0	0.016	0.050	20.947	-0.018	-0.018	0.000	0.000	0.000	0.000
52	D	53	PRO	0	0.091	0.018	17.286	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	54	ASP	-1	-0.978	-0.998	19.037	-0.140	-0.140	0.000	0.000	0.000	0.000
54	D	55	ASP	-1	-0.971	-0.995	21.336	-0.105	-0.105	0.000	0.000	0.000	0.000
55	D	56	MET	0	0.005	0.019	16.716	0.011	0.011	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.962	0.978	14.042	0.279	0.279	0.000	0.000	0.000	0.000
57	D	58	ALA	0	-0.047	-0.009	17.817	0.022	0.022	0.000	0.000	0.000	0.000
58	D	59	MET	0	-0.052	-0.010	19.476	0.027	0.027	0.000	0.000	0.000	0.000
59	D	60	GLY	0	-0.067	-0.031	17.469	0.014	0.014	0.000	0.000	0.000	0.000
60	D	61	VAL	0	-0.046	-0.036	15.218	0.013	0.013	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.950	-0.978	7.752	-1.004	-1.004	0.000	0.000	0.000	0.000
62	D	63	ILE	0	-0.026	0.001	11.179	-0.076	-0.076	0.000	0.000	0.000	0.000
63	D	64	GLU	-1	-0.895	-0.967	13.923	-0.230	-0.230	0.000	0.000	0.000	0.000
64	D	65	VAL	0	-0.028	-0.013	9.627	-0.057	-0.057	0.000	0.000	0.000	0.000
65	D	66	VAL	0	-0.010	-0.023	12.901	0.002	0.002	0.000	0.000	0.000	0.000
66	D	67	ASP	-1	-0.935	-0.963	11.291	-0.737	-0.737	0.000	0.000	0.000	0.000
67	D	68	ALA	0	-0.096	-0.026	14.726	0.020	0.020	0.000	0.000	0.000	0.000
68	D	69	ASP	-1	-0.813	-0.910	16.202	-0.188	-0.188	0.000	0.000	0.000	0.000
69	D	70	GLN	0	-0.079	-0.050	19.342	0.006	0.006	0.000	0.000	0.000	0.000
70	D	71	HIS	0	-0.060	-0.040	21.988	0.003	0.003	0.000	0.000	0.000	0.000
71	D	72	ALA	0	0.013	0.016	19.943	-0.014	-0.014	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.044	-0.030	16.173	-0.008	-0.008	0.000	0.000	0.000	0.000
73	D	74	ASP	-1	-0.917	-0.957	13.306	-0.268	-0.268	0.000	0.000	0.000	0.000
74	D	75	GLY	0	0.005	-0.005	11.137	0.064	0.064	0.000	0.000	0.000	0.000
75	D	76	CYS	0	-0.111	-0.050	10.831	-0.064	-0.064	0.000	0.000	0.000	0.000
76	D	77	GLU	-1	-0.827	-0.886	13.046	0.100	0.100	0.000	0.000	0.000	0.000
77	D	78	LEU	0	-0.063	-0.032	15.151	0.039	0.039	0.000	0.000	0.000	0.000
78	D	79	VAL	0	0.026	0.020	17.362	-0.039	-0.039	0.000	0.000	0.000	0.000
79	D	80	LEU	0	-0.029	-0.027	20.055	0.024	0.024	0.000	0.000	0.000	0.000
80	D	81	VAL	0	-0.021	-0.007	22.224	-0.009	-0.009	0.000	0.000	0.000	0.000
81	D	82	LEU	0	0.053	0.035	24.249	0.012	0.012	0.000	0.000	0.000	0.000
82	D	83	GLY	0	-0.005	-0.011	27.642	-0.008	-0.008	0.000	0.000	0.000	0.000
83	D	84	GLY	0	0.020	-0.002	30.711	0.006	0.006	0.000	0.000	0.000	0.000
84	D	85	ASP	-1	-0.779	-0.904	31.820	-0.032	-0.032	0.000	0.000	0.000	0.000
85	D	86	GLY	0	-0.024	-0.011	32.888	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	87	THR	0	0.031	0.007	28.406	0.001	0.001	0.000	0.000	0.000	0.000
87	D	88	PHE	0	0.073	0.036	28.094	-0.009	-0.009	0.000	0.000	0.000	0.000
88	D	89	LEU	0	0.003	0.003	28.373	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.838	0.907	26.875	0.093	0.093	0.000	0.000	0.000	0.000
90	D	91	ALA	0	0.027	-0.002	24.093	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	92	ALA	0	-0.009	0.000	24.254	-0.004	-0.004	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.914	-0.988	25.170	-0.080	-0.080	0.000	0.000	0.000	0.000
93	D	94	LEU	0	0.073	0.051	21.313	0.004	0.004	0.000	0.000	0.000	0.000
94	D	95	ALA	0	0.041	0.033	20.326	0.007	0.007	0.000	0.000	0.000	0.000
95	D	96	ARG	1	0.942	0.997	21.040	0.054	0.054	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.133	-0.089	20.134	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	98	ALA	0	0.071	0.051	16.388	0.017	0.017	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.045	-0.014	17.675	0.031	0.031	0.000	0.000	0.000	0.000
99	D	100	ILE	0	-0.068	-0.041	16.292	0.029	0.029	0.000	0.000	0.000	0.000
100	D	101	PRO	0	-0.024	-0.022	19.193	-0.008	-0.008	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.039	0.036	21.239	-0.018	-0.018	0.000	0.000	0.000	0.000
102	D	103	LEU	0	0.029	0.012	23.414	0.013	0.013	0.000	0.000	0.000	0.000
103	D	104	GLY	0	0.012	0.013	25.217	-0.011	-0.011	0.000	0.000	0.000	0.000
104	D	105	VAL	0	-0.022	-0.014	26.670	0.008	0.008	0.000	0.000	0.000	0.000
105	D	106	ASN	0	-0.007	-0.041	29.468	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	107	LEU	0	-0.054	-0.012	30.191	0.003	0.003	0.000	0.000	0.000	0.000
107	D	108	GLY	0	0.087	0.058	33.774	0.003	0.003	0.000	0.000	0.000	0.000
108	D	109	ARG	1	0.857	0.922	37.317	0.029	0.029	0.000	0.000	0.000	0.000
109	D	110	ILE	0	0.022	-0.005	37.645	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	111	GLY	0	-0.005	0.021	36.377	0.000	0.000	0.000	0.000	0.000	0.000
111	D	112	PHE	0	-0.049	-0.045	37.285	0.003	0.003	0.000	0.000	0.000	0.000
112	D	113	LEU	0	-0.025	-0.033	32.243	0.004	0.004	0.000	0.000	0.000	0.000
113	D	114	ALA	0	-0.010	0.026	31.246	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	115	GLU	-1	-0.781	-0.859	28.970	0.001	0.001	0.000	0.000	0.000	0.000
115	D	116	ALA	0	-0.013	-0.007	30.289	0.005	0.005	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.890	-0.936	32.257	-0.025	-0.025	0.000	0.000	0.000	0.000
117	D	118	ALA	0	0.061	0.011	30.852	0.001	0.001	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.963	-0.965	31.516	-0.029	-0.029	0.000	0.000	0.000	0.000
119	D	120	ALA	0	0.020	-0.003	31.616	0.004	0.004	0.000	0.000	0.000	0.000
120	D	121	ILE	0	-0.060	-0.036	25.274	0.003	0.003	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.824	-0.907	26.381	-0.033	-0.033	0.000	0.000	0.000	0.000
122	D	123	ALA	0	0.081	0.037	26.619	0.003	0.003	0.000	0.000	0.000	0.000
123	D	124	VAL	0	-0.052	-0.022	24.919	0.004	0.004	0.000	0.000	0.000	0.000
124	D	125	LEU	0	0.008	-0.003	21.186	0.001	0.001	0.000	0.000	0.000	0.000
125	D	126	GLU	-1	-0.928	-0.957	22.048	0.004	0.004	0.000	0.000	0.000	0.000
126	D	127	HIS	1	0.773	0.856	23.179	-0.008	-0.008	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.049	-0.022	18.612	0.009	0.009	0.000	0.000	0.000	0.000
128	D	129	VAL	0	-0.005	0.008	18.034	0.005	0.005	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.013	0.000	17.967	0.020	0.020	0.000	0.000	0.000	0.000
130	D	131	GLN	0	-0.036	-0.023	15.306	0.028	0.028	0.000	0.000	0.000	0.000
131	D	132	ASP	-1	-0.878	-0.910	19.937	0.054	0.054	0.000	0.000	0.000	0.000
132	D	133	TYR	0	-0.029	0.019	18.999	-0.007	-0.007	0.000	0.000	0.000	0.000
133	D	134	ARG	1	0.941	0.968	24.730	-0.038	-0.038	0.000	0.000	0.000	0.000
134	D	135	VAL	0	0.019	-0.001	22.369	-0.009	-0.009	0.000	0.000	0.000	0.000
135	D	136	GLU	-1	-0.926	-0.982	25.726	0.019	0.019	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.849	-0.926	26.663	0.029	0.029	0.000	0.000	0.000	0.000
137	D	138	ARG	1	0.872	0.962	29.022	0.002	0.002	0.000	0.000	0.000	0.000
138	D	139	LEU	0	0.005	-0.001	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	140	THR	0	-0.031	-0.023	29.621	-0.006	-0.006	0.000	0.000	0.000	0.000
140	D	141	LEU	0	-0.002	0.002	32.391	0.004	0.004	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.868	-0.947	31.484	-0.020	-0.020	0.000	0.000	0.000	0.000
142	D	143	VAL	0	0.008	0.013	34.337	0.002	0.002	0.000	0.000	0.000	0.000
143	D	144	VAL	0	-0.009	-0.006	35.820	-0.003	-0.003	0.000	0.000	0.000	0.000
144	D	145	VAL	0	0.056	0.031	37.980	0.001	0.001	0.000	0.000	0.000	0.000
145	D	146	ARG	1	0.808	0.900	39.746	0.009	0.009	0.000	0.000	0.000	0.000
146	D	147	GLN	0	0.093	0.033	42.877	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.002	0.000	45.280	0.000	0.000	0.000	0.000	0.000	0.000
148	D	149	GLY	0	-0.003	-0.007	46.186	0.000	0.000	0.000	0.000	0.000	0.000
149	D	150	ARG	1	0.893	0.949	41.194	0.022	0.022	0.000	0.000	0.000	0.000
150	D	151	ILE	0	-0.003	-0.005	36.109	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.047	-0.036	39.244	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	153	ASN	0	0.054	0.035	35.864	-0.004	-0.004	0.000	0.000	0.000	0.000
153	D	154	ARG	1	0.889	0.938	31.009	0.024	0.024	0.000	0.000	0.000	0.000
154	D	155	GLY	0	0.060	0.035	32.681	-0.005	-0.005	0.000	0.000	0.000	0.000
155	D	156	TRP	0	-0.021	0.021	27.622	0.007	0.007	0.000	0.000	0.000	0.000
156	D	157	ALA	0	-0.012	0.004	32.459	-0.005	-0.005	0.000	0.000	0.000	0.000
157	D	158	LEU	0	0.018	0.016	29.900	0.004	0.004	0.000	0.000	0.000	0.000
158	D	159	ASN	0	-0.063	-0.045	32.796	0.006	0.006	0.000	0.000	0.000	0.000
159	D	160	GLU	-1	-0.855	-0.961	36.267	-0.024	-0.024	0.000	0.000	0.000	0.000
160	D	161	VAL	0	0.001	0.003	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	162	SER	0	-0.073	-0.039	39.643	0.003	0.003	0.000	0.000	0.000	0.000
162	D	163	LEU	0	0.006	0.011	42.675	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	164	GLU	-1	-0.872	-0.947	44.701	-0.026	-0.026	0.000	0.000	0.000	0.000
164	D	165	LYS	1	0.845	0.917	47.145	0.018	0.018	0.000	0.000	0.000	0.000
165	D	166	GLY	0	0.028	0.024	48.968	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	167	PRO	0	0.000	0.010	49.985	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	168	ARG	1	0.955	0.969	51.590	0.025	0.025	0.000	0.000	0.000	0.000
168	D	169	LEU	0	-0.033	-0.016	54.530	0.001	0.001	0.000	0.000	0.000	0.000
169	D	170	GLY	0	0.016	0.021	57.416	0.000	0.000	0.000	0.000	0.000	0.000
170	D	171	VAL	0	-0.056	-0.046	56.092	0.000	0.000	0.000	0.000	0.000	0.000
171	D	172	LEU	0	0.044	0.039	49.965	0.000	0.000	0.000	0.000	0.000	0.000
172	D	173	GLY	0	0.039	0.022	54.170	0.001	0.001	0.000	0.000	0.000	0.000
173	D	174	VAL	0	-0.010	-0.017	50.488	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	175	VAL	0	0.035	0.013	52.319	0.001	0.001	0.000	0.000	0.000	0.000
175	D	176	VAL	0	0.006	0.003	48.826	0.000	0.000	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.865	-0.950	47.627	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	178	ILE	0	0.001	0.000	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	179	ASP	-1	-0.836	-0.910	45.090	0.006	0.006	0.000	0.000	0.000	0.000
179	D	180	GLY	0	-0.038	-0.006	47.188	0.001	0.001	0.000	0.000	0.000	0.000
180	D	181	ARG	1	0.901	0.942	49.261	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	182	PRO	0	0.005	0.017	51.882	0.000	0.000	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.002	-0.020	51.872	0.001	0.001	0.000	0.000	0.000	0.000
183	D	184	SER	0	-0.045	-0.040	54.306	0.000	0.000	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.006	0.025	54.605	0.000	0.000	0.000	0.000	0.000	0.000
185	D	186	PHE	0	-0.018	-0.016	52.589	0.001	0.001	0.000	0.000	0.000	0.000
186	D	187	GLY	0	0.048	0.032	56.136	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	188	CYS	0	-0.114	-0.035	52.715	0.001	0.001	0.000	0.000	0.000	0.000
188	D	189	ASP	-1	-0.781	-0.882	51.739	-0.017	-0.017	0.000	0.000	0.000	0.000
189	D	190	GLY	0	0.040	0.002	48.960	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	191	VAL	0	-0.039	-0.021	46.878	0.002	0.002	0.000	0.000	0.000	0.000
191	D	192	LEU	0	-0.039	0.012	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	193	VAL	0	0.026	0.009	41.117	0.002	0.002	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.007	-0.020	40.183	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	195	THR	0	-0.026	0.022	35.378	0.004	0.004	0.000	0.000	0.000	0.000
195	D	196	PRO	0	0.040	0.006	37.335	-0.002	-0.002	0.000	0.000	0.000	0.000
196	D	197	THR	0	0.026	-0.008	34.258	0.000	0.000	0.000	0.000	0.000	0.000
197	D	198	GLY	0	0.053	0.028	37.419	-0.002	-0.002	0.000	0.000	0.000	0.000
198	D	199	SER	0	-0.068	-0.007	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	200	THR	0	0.000	-0.004	39.907	0.001	0.001	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.016	-0.010	40.296	-0.001	-0.001	0.000	0.000	0.000	0.000
201	D	202	TYR	0	0.034	0.019	42.430	0.002	0.002	0.000	0.000	0.000	0.000
202	D	203	ALA	0	0.060	0.019	43.760	0.001	0.001	0.000	0.000	0.000	0.000
203	D	204	PHE	0	0.006	0.022	45.330	0.001	0.001	0.000	0.000	0.000	0.000
204	D	205	SER	0	-0.055	-0.020	46.851	0.000	0.000	0.000	0.000	0.000	0.000
205	D	206	ALA	0	-0.074	-0.041	48.385	0.001	0.001	0.000	0.000	0.000	0.000
206	D	207	GLY	0	0.014	0.014	50.192	0.001	0.001	0.000	0.000	0.000	0.000
207	D	208	GLY	0	-0.051	-0.022	48.098	0.001	0.001	0.000	0.000	0.000	0.000
208	D	209	PRO	0	-0.034	-0.010	47.693	0.000	0.000	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.016	-0.005	44.338	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	211	LEU	0	-0.047	-0.020	42.190	0.002	0.002	0.000	0.000	0.000	0.000
211	D	212	TRP	0	-0.023	-0.019	41.101	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	213	PRO	0	-0.017	-0.027	36.272	0.001	0.001	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.893	-0.950	35.991	0.013	0.013	0.000	0.000	0.000	0.000
214	D	215	LEU	0	-0.055	-0.004	37.070	0.002	0.002	0.000	0.000	0.000	0.000
215	D	216	GLU	-1	-0.828	-0.914	35.139	0.020	0.020	0.000	0.000	0.000	0.000
216	D	217	ALA	0	-0.037	-0.023	38.709	0.001	0.001	0.000	0.000	0.000	0.000
217	D	218	ILE	0	-0.011	0.003	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
218	D	219	LEU	0	-0.012	-0.001	41.710	0.001	0.001	0.000	0.000	0.000	0.000
219	D	220	VAL	0	0.012	0.011	43.872	-0.002	-0.002	0.000	0.000	0.000	0.000
220	D	221	VAL	0	-0.018	-0.012	46.482	0.001	0.001	0.000	0.000	0.000	0.000
221	D	222	PRO	0	-0.014	-0.004	48.489	-0.002	-0.002	0.000	0.000	0.000	0.000
222	D	223	ASN	0	0.014	0.001	48.621	0.001	0.001	0.000	0.000	0.000	0.000
223	D	224	ASN	0	-0.010	-0.031	51.129	0.001	0.001	0.000	0.000	0.000	0.000
224	D	225	ALA	0	0.024	0.015	54.735	0.000	0.000	0.000	0.000	0.000	0.000
225	D	226	HIS	0	-0.042	-0.012	56.123	0.001	0.001	0.000	0.000	0.000	0.000
226	D	227	ALA	0	-0.003	-0.023	58.711	0.000	0.000	0.000	0.000	0.000	0.000
227	D	228	LEU	0	-0.018	-0.002	60.547	0.000	0.000	0.000	0.000	0.000	0.000
228	D	229	PHE	0	-0.034	-0.021	54.652	0.000	0.000	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.079	0.038	55.388	0.000	0.000	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.886	0.940	54.297	0.002	0.002	0.000	0.000	0.000	0.000
231	D	232	PRO	0	0.038	0.020	49.532	0.000	0.000	0.000	0.000	0.000	0.000
232	D	233	MET	0	-0.058	-0.014	49.357	0.001	0.001	0.000	0.000	0.000	0.000
233	D	234	VAL	0	-0.004	-0.013	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	235	THR	0	-0.021	0.008	43.308	0.001	0.001	0.000	0.000	0.000	0.000
235	D	236	SER	0	0.007	0.006	43.290	0.000	0.000	0.000	0.000	0.000	0.000
236	D	237	PRO	0	0.054	-0.003	38.003	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	238	GLU	-1	-0.983	-1.002	38.556	0.017	0.017	0.000	0.000	0.000	0.000
238	D	239	ALA	0	0.006	0.027	40.231	0.000	0.000	0.000	0.000	0.000	0.000
239	D	240	THR	0	-0.065	-0.040	41.327	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.019	-0.015	42.487	0.000	0.000	0.000	0.000	0.000	0.000
241	D	242	ALA	0	0.041	0.023	43.326	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	243	ILE	0	-0.027	-0.005	44.991	0.001	0.001	0.000	0.000	0.000	0.000
243	D	244	GLU	-1	-0.928	-0.962	47.078	-0.009	-0.009	0.000	0.000	0.000	0.000
244	D	245	ILE	0	-0.042	0.007	47.762	0.001	0.001	0.000	0.000	0.000	0.000
245	D	246	GLU	-1	-0.896	-0.963	50.569	-0.013	-0.013	0.000	0.000	0.000	0.000
246	D	247	ALA	0	-0.014	-0.022	53.502	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	248	ASP	-1	-0.944	-0.975	54.831	-0.013	-0.013	0.000	0.000	0.000	0.000
248	D	249	GLY	0	-0.031	0.013	55.742	0.000	0.000	0.000	0.000	0.000	0.000
249	D	250	HIS	0	-0.035	-0.028	53.000	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	251	ASP	-1	-0.834	-0.913	47.900	-0.024	-0.024	0.000	0.000	0.000	0.000
251	D	252	ALA	0	-0.028	-0.025	47.480	0.001	0.001	0.000	0.000	0.000	0.000
252	D	253	LEU	0	0.007	0.017	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	254	VAL	0	0.000	-0.004	39.434	0.002	0.002	0.000	0.000	0.000	0.000
254	D	255	PHE	0	0.023	0.030	38.805	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	256	CYS	0	-0.032	-0.015	34.744	0.004	0.004	0.000	0.000	0.000	0.000
256	D	257	ASP	-1	-0.692	-0.851	32.753	-0.039	-0.039	0.000	0.000	0.000	0.000
257	D	258	GLY	0	0.006	0.003	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
258	D	259	ARG	1	0.891	0.944	29.946	0.066	0.066	0.000	0.000	0.000	0.000
259	D	260	ARG	1	0.806	0.910	30.017	0.049	0.049	0.000	0.000	0.000	0.000
260	D	261	GLU	-1	-0.875	-0.948	34.429	-0.038	-0.038	0.000	0.000	0.000	0.000
261	D	262	MET	0	-0.065	-0.014	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	263	LEU	0	0.016	0.012	39.125	0.002	0.002	0.000	0.000	0.000	0.000
263	D	264	ILE	0	-0.058	-0.052	41.474	0.000	0.000	0.000	0.000	0.000	0.000
264	D	265	PRO	0	-0.019	0.003	44.068	0.001	0.001	0.000	0.000	0.000	0.000
265	D	266	ALA	0	0.095	0.055	47.327	0.001	0.001	0.000	0.000	0.000	0.000
266	D	267	GLY	0	-0.040	-0.016	50.328	0.000	0.000	0.000	0.000	0.000	0.000
267	D	268	SER	0	-0.187	-0.093	45.520	0.001	0.001	0.000	0.000	0.000	0.000
268	D	269	ARG	1	0.871	0.890	45.116	0.008	0.008	0.000	0.000	0.000	0.000
269	D	270	LEU	0	-0.006	-0.006	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	271	GLU	-1	-0.798	-0.869	40.803	-0.007	-0.007	0.000	0.000	0.000	0.000
271	D	272	VAL	0	-0.027	-0.030	38.161	-0.002	-0.002	0.000	0.000	0.000	0.000
272	D	273	THR	0	0.021	0.021	36.800	0.002	0.002	0.000	0.000	0.000	0.000
273	D	274	ARG	1	0.925	0.964	32.782	-0.020	-0.020	0.000	0.000	0.000	0.000
274	D	275	CYS	0	-0.095	-0.048	29.964	0.002	0.002	0.000	0.000	0.000	0.000
275	D	276	VAL	0	-0.014	-0.017	28.448	0.003	0.003	0.000	0.000	0.000	0.000
276	D	277	THR	0	-0.039	-0.025	23.930	0.008	0.008	0.000	0.000	0.000	0.000
277	D	278	SER	0	-0.010	0.005	27.186	-0.009	-0.009	0.000	0.000	0.000	0.000
278	D	279	VAL	0	0.037	0.028	25.810	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	280	LYS	1	0.925	0.969	20.576	-0.037	-0.037	0.000	0.000	0.000	0.000
280	D	281	TRP	0	-0.001	0.015	25.051	-0.011	-0.011	0.000	0.000	0.000	0.000
281	D	282	ALA	0	-0.026	-0.001	23.567	0.009	0.009	0.000	0.000	0.000	0.000
282	D	283	ARG	1	0.813	0.901	25.560	-0.011	-0.011	0.000	0.000	0.000	0.000
283	D	284	LEU	0	0.030	0.003	26.547	0.006	0.006	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.972	-0.968	29.947	0.024	0.024	0.000	0.000	0.000	0.000
285	D	286	SER	0	-0.055	-0.062	32.579	-0.003	-0.003	0.000	0.000	0.000	0.000
286	D	287	ALA	0	-0.017	-0.008	34.945	0.002	0.002	0.000	0.000	0.000	0.000
287	D	288	PRO	0	0.077	0.038	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.051	0.003	39.056	-0.002	-0.002	0.000	0.000	0.000	0.000
289	D	290	THR	0	0.010	-0.006	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
290	D	291	ASP	-1	-0.849	-0.921	41.957	0.002	0.002	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.783	0.891	34.043	0.006	0.006	0.000	0.000	0.000	0.000
292	D	293	LEU	0	0.012	0.018	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
293	D	294	VAL	0	0.004	0.001	44.516	-0.001	-0.001	0.000	0.000	0.000	0.000
294	D	295	ARG	1	0.954	0.983	41.593	0.013	0.013	0.000	0.000	0.000	0.000
295	D	296	LYS	1	0.913	0.956	41.986	0.019	0.019	0.000	0.000	0.000	0.000
296	D	297	PHE	0	-0.007	-0.006	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	298	ARG	1	0.879	0.944	48.164	0.013	0.013	0.000	0.000	0.000	0.000
298	D	299	LEU	0	0.004	0.010	48.740	0.000	0.000	0.000	0.000	0.000	0.000
299	D	300	PRO	0	-0.025	-0.018	51.657	0.000	0.000	0.000	0.000	0.000	0.000
300	D	301	VAL	0	0.039	0.017	50.455	0.001	0.001	0.000	0.000	0.000	0.000
301	D	302	THR	0	-0.034	-0.017	53.827	0.001	0.001	0.000	0.000	0.000	0.000
302	D	303	GLY	0	-0.009	0.016	56.387	0.000	0.000	0.000	0.000	0.000	0.000
303	D	304	TRP	0	0.056	0.027	49.429	0.000	0.000	0.000	0.000	0.000	0.000
304	D	305	ARG	1	0.943	0.972	53.623	-0.012	-0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:2:THR)