FMO DATABASE

FMODB ID: 4J35N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4014130.830211
FMO2-HF: Nuclear repulsion	3900232.622613
FMO2-HF: Total energy	-113898.207597
FMO2-MP2: Total energy	-114232.062754

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.
-5.08	-2.662	-0.003	-1.256	-1.159	0.006

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 : -0.005 / q_NPA : -0.010

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	0.018	0.009	3.835	-3.661	-1.243	-0.003	-1.256	-1.159	0.006
4	D	5	ARG	1	0.826	0.904	6.424	0.960	0.960	0.000	0.000	0.000	0.000
5	D	6	SER	0	0.067	-0.025	9.050	-0.058	-0.058	0.000	0.000	0.000	0.000
6	D	7	VAL	0	0.002	-0.016	11.371	0.109	0.109	0.000	0.000	0.000	0.000
7	D	8	LEU	0	-0.003	0.019	15.121	-0.013	-0.013	0.000	0.000	0.000	0.000
8	D	9	LEU	0	0.014	0.028	17.201	0.032	0.032	0.000	0.000	0.000	0.000
9	D	10	VAL	0	-0.038	-0.020	20.222	0.006	0.006	0.000	0.000	0.000	0.000
10	D	11	VAL	0	-0.008	-0.016	23.212	0.005	0.005	0.000	0.000	0.000	0.000
11	D	12	HIS	0	0.002	-0.001	26.352	0.002	0.002	0.000	0.000	0.000	0.000
12	D	13	THR	0	0.029	0.017	27.978	-0.001	-0.001	0.000	0.000	0.000	0.000
13	D	14	GLY	0	-0.002	0.011	30.120	0.007	0.007	0.000	0.000	0.000	0.000
14	D	15	ARG	1	0.776	0.883	32.239	0.072	0.072	0.000	0.000	0.000	0.000
15	D	16	ASP	-1	-0.895	-0.948	34.618	-0.051	-0.051	0.000	0.000	0.000	0.000
16	D	17	GLU	-1	-0.909	-0.978	34.120	-0.066	-0.066	0.000	0.000	0.000	0.000
17	D	18	ALA	0	0.017	0.001	32.665	0.001	0.001	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.005	0.012	28.520	-0.004	-0.004	0.000	0.000	0.000	0.000
19	D	20	GLU	-1	-0.772	-0.888	27.644	-0.093	-0.093	0.000	0.000	0.000	0.000
20	D	21	THR	0	-0.034	-0.021	27.580	-0.011	-0.011	0.000	0.000	0.000	0.000
21	D	22	ALA	0	0.036	0.004	24.394	-0.008	-0.008	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.813	0.898	22.998	0.146	0.146	0.000	0.000	0.000	0.000
23	D	24	ARG	1	0.759	0.845	23.197	0.100	0.100	0.000	0.000	0.000	0.000
24	D	25	VAL	0	0.025	-0.001	19.987	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.720	-0.873	19.286	-0.211	-0.211	0.000	0.000	0.000	0.000
26	D	27	LYS	1	0.809	0.882	19.180	0.168	0.168	0.000	0.000	0.000	0.000
27	D	28	VAL	0	-0.003	0.010	19.758	-0.024	-0.024	0.000	0.000	0.000	0.000
28	D	29	LEU	0	0.019	0.012	16.420	-0.014	-0.014	0.000	0.000	0.000	0.000
29	D	30	GLY	0	0.052	0.011	15.542	-0.070	-0.070	0.000	0.000	0.000	0.000
30	D	31	ASP	-1	-0.842	-0.897	15.559	-0.265	-0.265	0.000	0.000	0.000	0.000
31	D	32	ASN	0	-0.086	-0.067	16.226	0.021	0.021	0.000	0.000	0.000	0.000
32	D	33	LYS	1	0.823	0.912	10.924	0.410	0.410	0.000	0.000	0.000	0.000
33	D	34	ILE	0	-0.025	-0.001	11.050	-0.114	-0.114	0.000	0.000	0.000	0.000
34	D	35	ALA	0	0.042	0.051	10.662	-0.148	-0.148	0.000	0.000	0.000	0.000
35	D	36	LEU	0	-0.051	0.015	12.062	0.018	0.018	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.977	0.991	10.178	0.481	0.481	0.000	0.000	0.000	0.000
37	D	38	VAL	0	0.023	-0.006	15.201	0.035	0.035	0.000	0.000	0.000	0.000
38	D	39	LEU	0	-0.044	-0.007	17.499	-0.007	-0.007	0.000	0.000	0.000	0.000
39	D	40	SER	0	0.081	0.002	20.035	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	41	ALA	0	-0.062	-0.029	21.957	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.764	-0.890	22.021	-0.115	-0.115	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.022	0.032	20.760	-0.005	-0.005	0.000	0.000	0.000	0.000
43	D	44	VAL	0	-0.037	-0.009	22.782	0.006	0.006	0.000	0.000	0.000	0.000
44	D	45	ASP	-1	-0.886	-0.951	25.778	-0.072	-0.072	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.892	0.940	26.739	0.071	0.071	0.000	0.000	0.000	0.000
46	D	47	GLY	0	0.016	0.034	26.165	-0.003	-0.003	0.000	0.000	0.000	0.000
47	D	48	SER	0	0.043	-0.010	22.570	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.050	-0.041	24.356	0.009	0.009	0.000	0.000	0.000	0.000
49	D	50	HIS	0	-0.098	-0.061	23.469	0.023	0.023	0.000	0.000	0.000	0.000
50	D	51	LEU	0	-0.010	0.000	21.437	-0.012	-0.012	0.000	0.000	0.000	0.000
51	D	52	ALA	0	0.032	0.053	20.946	-0.007	-0.007	0.000	0.000	0.000	0.000
52	D	53	PRO	0	0.098	0.019	17.249	-0.014	-0.014	0.000	0.000	0.000	0.000
53	D	54	ASP	-1	-0.995	-0.998	19.071	-0.131	-0.131	0.000	0.000	0.000	0.000
54	D	55	ASP	-1	-0.877	-0.927	21.411	-0.146	-0.146	0.000	0.000	0.000	0.000
55	D	56	MET	0	0.012	0.018	16.839	-0.011	-0.011	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.936	0.968	14.229	0.233	0.233	0.000	0.000	0.000	0.000
57	D	58	ALA	0	-0.039	-0.007	17.962	0.002	0.002	0.000	0.000	0.000	0.000
58	D	59	MET	0	-0.042	-0.004	20.202	0.021	0.021	0.000	0.000	0.000	0.000
59	D	60	GLY	0	-0.064	-0.025	17.605	0.001	0.001	0.000	0.000	0.000	0.000
60	D	61	VAL	0	-0.068	-0.048	15.458	-0.033	-0.033	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.927	-0.954	7.974	-1.420	-1.420	0.000	0.000	0.000	0.000
62	D	63	ILE	0	-0.023	-0.008	11.320	-0.083	-0.083	0.000	0.000	0.000	0.000
63	D	64	GLU	-1	-0.897	-0.954	14.059	-0.173	-0.173	0.000	0.000	0.000	0.000
64	D	65	VAL	0	-0.020	-0.012	9.436	-0.045	-0.045	0.000	0.000	0.000	0.000
65	D	66	VAL	0	-0.022	-0.028	12.875	0.021	0.021	0.000	0.000	0.000	0.000
66	D	67	ASP	-1	-0.942	-0.963	11.136	-0.358	-0.358	0.000	0.000	0.000	0.000
67	D	68	ALA	0	-0.088	-0.029	14.569	0.036	0.036	0.000	0.000	0.000	0.000
68	D	69	ASP	-1	-0.787	-0.875	16.061	-0.065	-0.065	0.000	0.000	0.000	0.000
69	D	70	GLN	0	-0.086	-0.048	19.185	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	71	HIS	0	-0.067	-0.061	21.849	0.010	0.010	0.000	0.000	0.000	0.000
71	D	72	ALA	0	0.018	0.022	19.891	-0.011	-0.011	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.041	-0.028	16.181	0.016	0.016	0.000	0.000	0.000	0.000
73	D	74	ASP	-1	-0.855	-0.906	13.261	-0.231	-0.231	0.000	0.000	0.000	0.000
74	D	75	GLY	0	-0.008	-0.008	11.107	0.059	0.059	0.000	0.000	0.000	0.000
75	D	76	CYS	0	-0.160	-0.089	10.798	-0.102	-0.102	0.000	0.000	0.000	0.000
76	D	77	GLU	-1	-0.819	-0.897	13.032	-0.185	-0.185	0.000	0.000	0.000	0.000
77	D	78	LEU	0	-0.060	-0.027	15.165	0.046	0.046	0.000	0.000	0.000	0.000
78	D	79	VAL	0	0.026	0.014	17.466	-0.031	-0.031	0.000	0.000	0.000	0.000
79	D	80	LEU	0	-0.030	-0.023	20.148	0.018	0.018	0.000	0.000	0.000	0.000
80	D	81	VAL	0	-0.005	-0.002	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	82	LEU	0	0.041	0.034	24.613	0.006	0.006	0.000	0.000	0.000	0.000
82	D	83	GLY	0	0.010	-0.002	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	84	GLY	0	0.033	0.008	30.799	0.002	0.002	0.000	0.000	0.000	0.000
84	D	85	ASP	-1	-0.770	-0.894	31.891	-0.049	-0.049	0.000	0.000	0.000	0.000
85	D	86	GLY	0	-0.020	-0.010	32.928	0.000	0.000	0.000	0.000	0.000	0.000
86	D	87	THR	0	0.019	-0.004	27.978	0.003	0.003	0.000	0.000	0.000	0.000
87	D	88	PHE	0	0.060	0.028	27.990	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	89	LEU	0	0.004	0.005	28.405	0.000	0.000	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.788	0.893	25.751	0.093	0.093	0.000	0.000	0.000	0.000
90	D	91	ALA	0	0.008	-0.008	24.174	0.000	0.000	0.000	0.000	0.000	0.000
91	D	92	ALA	0	0.008	0.004	24.230	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.910	-0.963	25.129	-0.034	-0.034	0.000	0.000	0.000	0.000
93	D	94	LEU	0	0.073	0.050	21.194	0.006	0.006	0.000	0.000	0.000	0.000
94	D	95	ALA	0	0.059	0.040	20.288	0.011	0.011	0.000	0.000	0.000	0.000
95	D	96	ARG	1	0.934	1.007	21.009	0.017	0.017	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.153	-0.108	20.134	0.020	0.020	0.000	0.000	0.000	0.000
97	D	98	ALA	0	0.058	0.036	16.420	0.018	0.018	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.050	-0.012	17.657	0.018	0.018	0.000	0.000	0.000	0.000
99	D	100	ILE	0	-0.022	-0.008	16.130	0.015	0.015	0.000	0.000	0.000	0.000
100	D	101	PRO	0	-0.036	-0.026	19.272	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.033	0.029	21.263	-0.017	-0.017	0.000	0.000	0.000	0.000
102	D	103	LEU	0	0.040	0.021	23.718	0.012	0.012	0.000	0.000	0.000	0.000
103	D	104	GLY	0	0.005	0.009	25.354	-0.009	-0.009	0.000	0.000	0.000	0.000
104	D	105	VAL	0	-0.035	-0.017	26.983	0.006	0.006	0.000	0.000	0.000	0.000
105	D	106	ASN	0	-0.025	-0.053	29.629	0.001	0.001	0.000	0.000	0.000	0.000
106	D	107	LEU	0	-0.047	-0.012	30.203	0.000	0.000	0.000	0.000	0.000	0.000
107	D	108	GLY	0	0.102	0.064	33.909	0.003	0.003	0.000	0.000	0.000	0.000
108	D	109	ARG	1	0.859	0.917	37.439	0.042	0.042	0.000	0.000	0.000	0.000
109	D	110	ILE	0	0.020	0.013	37.767	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	111	GLY	0	0.004	0.024	36.491	0.003	0.003	0.000	0.000	0.000	0.000
111	D	112	PHE	0	-0.055	-0.054	37.423	0.000	0.000	0.000	0.000	0.000	0.000
112	D	113	LEU	0	-0.025	-0.022	32.419	0.002	0.002	0.000	0.000	0.000	0.000
113	D	114	ALA	0	-0.016	0.021	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	115	GLU	-1	-0.762	-0.851	29.306	-0.048	-0.048	0.000	0.000	0.000	0.000
115	D	116	ALA	0	-0.017	-0.005	30.475	0.001	0.001	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.829	-0.902	32.454	-0.053	-0.053	0.000	0.000	0.000	0.000
117	D	118	ALA	0	0.072	0.022	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.936	-0.956	31.732	-0.071	-0.071	0.000	0.000	0.000	0.000
119	D	120	ALA	0	0.015	-0.004	31.964	0.002	0.002	0.000	0.000	0.000	0.000
120	D	121	ILE	0	-0.057	-0.028	25.480	-0.004	-0.004	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.767	-0.840	26.630	-0.121	-0.121	0.000	0.000	0.000	0.000
122	D	123	ALA	0	0.079	0.036	26.905	-0.007	-0.007	0.000	0.000	0.000	0.000
123	D	124	VAL	0	-0.046	-0.027	25.260	-0.004	-0.004	0.000	0.000	0.000	0.000
124	D	125	LEU	0	0.005	0.001	21.462	-0.007	-0.007	0.000	0.000	0.000	0.000
125	D	126	GLU	-1	-0.963	-0.975	22.333	-0.131	-0.131	0.000	0.000	0.000	0.000
126	D	127	HIS	1	0.815	0.873	23.407	0.088	0.088	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.059	-0.024	18.983	0.002	0.002	0.000	0.000	0.000	0.000
128	D	129	VAL	0	-0.008	0.003	18.283	-0.013	-0.013	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.020	-0.001	18.218	-0.013	-0.013	0.000	0.000	0.000	0.000
130	D	131	GLN	0	-0.058	-0.019	15.267	0.008	0.008	0.000	0.000	0.000	0.000
131	D	132	ASP	-1	-0.848	-0.901	20.148	-0.070	-0.070	0.000	0.000	0.000	0.000
132	D	133	TYR	0	-0.043	0.003	19.264	0.004	0.004	0.000	0.000	0.000	0.000
133	D	134	ARG	1	0.940	0.971	24.835	0.039	0.039	0.000	0.000	0.000	0.000
134	D	135	VAL	0	0.046	0.012	22.302	-0.007	-0.007	0.000	0.000	0.000	0.000
135	D	136	GLU	-1	-0.816	-0.890	25.726	-0.025	-0.025	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.829	-0.886	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
137	D	138	ARG	1	0.765	0.890	29.013	0.033	0.033	0.000	0.000	0.000	0.000
138	D	139	LEU	0	0.011	0.004	30.859	0.002	0.002	0.000	0.000	0.000	0.000
139	D	140	THR	0	-0.024	-0.019	29.318	-0.005	-0.005	0.000	0.000	0.000	0.000
140	D	141	LEU	0	0.010	0.002	32.372	0.004	0.004	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.825	-0.910	31.378	0.004	0.004	0.000	0.000	0.000	0.000
142	D	143	VAL	0	0.020	0.020	34.321	0.001	0.001	0.000	0.000	0.000	0.000
143	D	144	VAL	0	-0.019	-0.010	35.697	0.001	0.001	0.000	0.000	0.000	0.000
144	D	145	VAL	0	0.055	0.033	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	146	ARG	1	0.777	0.859	40.388	-0.009	-0.009	0.000	0.000	0.000	0.000
146	D	147	GLN	0	0.068	0.022	42.862	0.000	0.000	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.019	0.019	45.265	0.001	0.001	0.000	0.000	0.000	0.000
148	D	149	GLY	0	0.000	-0.004	46.180	0.001	0.001	0.000	0.000	0.000	0.000
149	D	150	ARG	1	0.865	0.921	41.170	-0.010	-0.010	0.000	0.000	0.000	0.000
150	D	151	ILE	0	0.000	-0.001	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.050	-0.038	39.223	0.001	0.001	0.000	0.000	0.000	0.000
152	D	153	ASN	0	0.057	0.034	35.758	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	154	ARG	1	0.851	0.907	31.081	-0.010	-0.010	0.000	0.000	0.000	0.000
154	D	155	GLY	0	0.058	0.030	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	156	TRP	0	-0.041	0.003	27.039	0.005	0.005	0.000	0.000	0.000	0.000
156	D	157	ALA	0	-0.004	0.007	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
157	D	158	LEU	0	0.007	0.014	29.530	0.002	0.002	0.000	0.000	0.000	0.000
158	D	159	ASN	0	-0.099	-0.074	32.764	0.000	0.000	0.000	0.000	0.000	0.000
159	D	160	GLU	-1	-0.825	-0.939	36.231	-0.022	-0.022	0.000	0.000	0.000	0.000
160	D	161	VAL	0	0.006	0.011	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	162	SER	0	-0.072	-0.059	39.609	0.001	0.001	0.000	0.000	0.000	0.000
162	D	163	LEU	0	0.010	0.009	42.637	0.000	0.000	0.000	0.000	0.000	0.000
163	D	164	GLU	-1	-0.806	-0.893	44.289	-0.016	-0.016	0.000	0.000	0.000	0.000
164	D	165	LYS	1	0.828	0.898	47.103	0.010	0.010	0.000	0.000	0.000	0.000
165	D	166	GLY	0	0.021	0.022	48.919	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	167	PRO	0	0.002	0.009	49.939	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	168	ARG	1	0.930	0.962	51.209	0.013	0.013	0.000	0.000	0.000	0.000
168	D	169	LEU	0	-0.015	-0.009	54.478	0.000	0.000	0.000	0.000	0.000	0.000
169	D	170	GLY	0	0.027	0.025	57.369	0.000	0.000	0.000	0.000	0.000	0.000
170	D	171	VAL	0	-0.046	-0.038	56.052	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	172	LEU	0	0.032	0.036	50.250	0.000	0.000	0.000	0.000	0.000	0.000
172	D	173	GLY	0	0.053	0.035	54.133	0.000	0.000	0.000	0.000	0.000	0.000
173	D	174	VAL	0	-0.010	-0.019	50.214	0.000	0.000	0.000	0.000	0.000	0.000
174	D	175	VAL	0	0.022	0.009	52.302	0.000	0.000	0.000	0.000	0.000	0.000
175	D	176	VAL	0	0.006	0.003	48.697	0.000	0.000	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.827	-0.892	47.890	0.005	0.005	0.000	0.000	0.000	0.000
177	D	178	ILE	0	-0.001	-0.008	46.767	0.000	0.000	0.000	0.000	0.000	0.000
178	D	179	ASP	-1	-0.828	-0.907	44.926	0.006	0.006	0.000	0.000	0.000	0.000
179	D	180	GLY	0	-0.026	-0.002	47.189	0.000	0.000	0.000	0.000	0.000	0.000
180	D	181	ARG	1	0.910	0.950	49.262	-0.005	-0.005	0.000	0.000	0.000	0.000
181	D	182	PRO	0	0.005	0.010	51.876	0.000	0.000	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.008	-0.010	51.719	0.000	0.000	0.000	0.000	0.000	0.000
183	D	184	SER	0	-0.057	-0.043	54.285	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.005	0.024	54.586	0.000	0.000	0.000	0.000	0.000	0.000
185	D	186	PHE	0	-0.013	-0.018	52.577	0.000	0.000	0.000	0.000	0.000	0.000
186	D	187	GLY	0	0.054	0.035	56.108	0.000	0.000	0.000	0.000	0.000	0.000
187	D	188	CYS	0	-0.111	-0.038	52.684	0.000	0.000	0.000	0.000	0.000	0.000
188	D	189	ASP	-1	-0.762	-0.879	51.757	-0.010	-0.010	0.000	0.000	0.000	0.000
189	D	190	GLY	0	0.042	0.008	48.923	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	191	VAL	0	-0.049	-0.025	46.725	0.000	0.000	0.000	0.000	0.000	0.000
191	D	192	LEU	0	-0.020	0.021	43.306	0.000	0.000	0.000	0.000	0.000	0.000
192	D	193	VAL	0	0.018	0.004	40.892	0.001	0.001	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.007	-0.017	40.164	-0.002	-0.002	0.000	0.000	0.000	0.000
194	D	195	THR	0	0.018	0.027	35.201	0.003	0.003	0.000	0.000	0.000	0.000
195	D	196	PRO	0	0.023	0.003	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	197	THR	0	0.017	0.007	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	198	GLY	0	0.063	0.037	37.388	-0.002	-0.002	0.000	0.000	0.000	0.000
198	D	199	SER	0	-0.074	-0.026	39.109	0.000	0.000	0.000	0.000	0.000	0.000
199	D	200	THR	0	-0.005	-0.013	39.835	0.001	0.001	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.021	-0.008	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
201	D	202	TYR	0	-0.035	-0.018	42.408	0.001	0.001	0.000	0.000	0.000	0.000
202	D	203	ALA	0	0.046	0.016	43.720	0.001	0.001	0.000	0.000	0.000	0.000
203	D	204	PHE	0	0.011	0.022	45.286	0.001	0.001	0.000	0.000	0.000	0.000
204	D	205	SER	0	-0.048	-0.022	46.803	0.000	0.000	0.000	0.000	0.000	0.000
205	D	206	ALA	0	-0.062	-0.029	48.344	0.001	0.001	0.000	0.000	0.000	0.000
206	D	207	GLY	0	0.011	0.008	50.152	0.001	0.001	0.000	0.000	0.000	0.000
207	D	208	GLY	0	-0.048	-0.020	48.067	0.001	0.001	0.000	0.000	0.000	0.000
208	D	209	PRO	0	-0.042	-0.015	47.815	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.021	-0.001	44.224	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	211	LEU	0	-0.041	-0.018	42.342	0.001	0.001	0.000	0.000	0.000	0.000
211	D	212	TRP	0	-0.012	-0.015	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	213	PRO	0	-0.021	-0.023	36.181	0.001	0.001	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.908	-0.961	35.970	-0.016	-0.016	0.000	0.000	0.000	0.000
214	D	215	LEU	0	-0.043	-0.003	37.056	0.002	0.002	0.000	0.000	0.000	0.000
215	D	216	GLU	-1	-0.807	-0.900	35.311	0.001	0.001	0.000	0.000	0.000	0.000
216	D	217	ALA	0	-0.033	-0.023	38.703	0.001	0.001	0.000	0.000	0.000	0.000
217	D	218	ILE	0	0.006	0.008	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	219	LEU	0	-0.022	-0.003	41.696	0.001	0.001	0.000	0.000	0.000	0.000
219	D	220	VAL	0	0.012	0.009	43.849	0.000	0.000	0.000	0.000	0.000	0.000
220	D	221	VAL	0	-0.010	-0.008	46.445	0.000	0.000	0.000	0.000	0.000	0.000
221	D	222	PRO	0	-0.017	-0.001	48.457	0.000	0.000	0.000	0.000	0.000	0.000
222	D	223	ASN	0	0.019	0.002	48.666	-0.001	-0.001	0.000	0.000	0.000	0.000
223	D	224	ASN	0	-0.020	-0.032	51.092	0.001	0.001	0.000	0.000	0.000	0.000
224	D	225	ALA	0	0.033	0.019	54.720	0.000	0.000	0.000	0.000	0.000	0.000
225	D	226	HIS	0	-0.045	-0.015	56.089	0.000	0.000	0.000	0.000	0.000	0.000
226	D	227	ALA	0	-0.005	-0.022	58.660	0.001	0.001	0.000	0.000	0.000	0.000
227	D	228	LEU	0	-0.016	0.000	60.517	0.000	0.000	0.000	0.000	0.000	0.000
228	D	229	PHE	0	-0.038	-0.024	54.675	0.000	0.000	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.082	0.036	55.361	0.000	0.000	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.882	0.939	54.269	0.005	0.005	0.000	0.000	0.000	0.000
231	D	232	PRO	0	0.050	0.026	49.480	0.000	0.000	0.000	0.000	0.000	0.000
232	D	233	MET	0	-0.061	-0.014	49.476	0.001	0.001	0.000	0.000	0.000	0.000
233	D	234	VAL	0	-0.007	-0.009	44.934	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	235	THR	0	-0.017	0.000	44.412	0.001	0.001	0.000	0.000	0.000	0.000
235	D	236	SER	0	0.024	0.011	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	237	PRO	0	0.024	-0.003	37.982	0.000	0.000	0.000	0.000	0.000	0.000
237	D	238	GLU	-1	-0.857	-0.938	37.979	0.008	0.008	0.000	0.000	0.000	0.000
238	D	239	ALA	0	-0.003	0.018	40.235	0.001	0.001	0.000	0.000	0.000	0.000
239	D	240	THR	0	-0.053	-0.035	41.325	0.000	0.000	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.033	-0.017	42.483	0.000	0.000	0.000	0.000	0.000	0.000
241	D	242	ALA	0	0.037	0.018	43.313	0.000	0.000	0.000	0.000	0.000	0.000
242	D	243	ILE	0	-0.020	0.000	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	244	GLU	-1	-0.849	-0.898	47.057	0.004	0.004	0.000	0.000	0.000	0.000
244	D	245	ILE	0	-0.014	-0.003	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	246	GLU	-1	-0.911	-0.962	50.542	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	247	ALA	0	-0.015	-0.025	53.473	0.000	0.000	0.000	0.000	0.000	0.000
247	D	248	ASP	-1	-0.939	-0.972	54.805	0.001	0.001	0.000	0.000	0.000	0.000
248	D	249	GLY	0	-0.029	0.012	55.708	0.000	0.000	0.000	0.000	0.000	0.000
249	D	250	HIS	0	-0.039	-0.031	52.934	0.000	0.000	0.000	0.000	0.000	0.000
250	D	251	ASP	-1	-0.828	-0.909	47.845	-0.002	-0.002	0.000	0.000	0.000	0.000
251	D	252	ALA	0	-0.032	-0.029	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	253	LEU	0	0.000	0.023	43.377	0.001	0.001	0.000	0.000	0.000	0.000
253	D	254	VAL	0	0.011	0.007	39.224	0.000	0.000	0.000	0.000	0.000	0.000
254	D	255	PHE	0	-0.012	0.014	38.751	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	256	CYS	0	-0.028	-0.015	34.552	0.002	0.002	0.000	0.000	0.000	0.000
256	D	257	ASP	-1	-0.707	-0.834	32.630	-0.030	-0.030	0.000	0.000	0.000	0.000
257	D	258	GLY	0	0.006	-0.001	35.429	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	259	ARG	1	0.883	0.937	30.128	0.043	0.043	0.000	0.000	0.000	0.000
259	D	260	ARG	1	0.814	0.889	29.951	0.029	0.029	0.000	0.000	0.000	0.000
260	D	261	GLU	-1	-0.880	-0.949	34.381	-0.014	-0.014	0.000	0.000	0.000	0.000
261	D	262	MET	0	-0.046	-0.015	36.616	0.002	0.002	0.000	0.000	0.000	0.000
262	D	263	LEU	0	0.009	0.010	39.084	0.000	0.000	0.000	0.000	0.000	0.000
263	D	264	ILE	0	-0.048	-0.052	41.384	0.001	0.001	0.000	0.000	0.000	0.000
264	D	265	PRO	0	-0.011	0.000	44.096	0.000	0.000	0.000	0.000	0.000	0.000
265	D	266	ALA	0	0.089	0.055	47.295	0.000	0.000	0.000	0.000	0.000	0.000
266	D	267	GLY	0	-0.027	-0.013	50.301	0.001	0.001	0.000	0.000	0.000	0.000
267	D	268	SER	0	-0.183	-0.086	45.520	0.001	0.001	0.000	0.000	0.000	0.000
268	D	269	ARG	1	0.749	0.815	45.166	-0.006	-0.006	0.000	0.000	0.000	0.000
269	D	270	LEU	0	-0.012	0.000	41.287	0.001	0.001	0.000	0.000	0.000	0.000
270	D	271	GLU	-1	-0.796	-0.869	40.858	0.009	0.009	0.000	0.000	0.000	0.000
271	D	272	VAL	0	-0.026	-0.030	38.095	0.000	0.000	0.000	0.000	0.000	0.000
272	D	273	THR	0	0.023	0.022	36.324	0.001	0.001	0.000	0.000	0.000	0.000
273	D	274	ARG	1	0.806	0.897	33.403	-0.007	-0.007	0.000	0.000	0.000	0.000
274	D	275	CYS	0	-0.099	-0.057	30.050	0.003	0.003	0.000	0.000	0.000	0.000
275	D	276	VAL	0	-0.026	-0.021	28.007	0.000	0.000	0.000	0.000	0.000	0.000
276	D	277	THR	0	-0.011	-0.009	23.836	0.004	0.004	0.000	0.000	0.000	0.000
277	D	278	SER	0	-0.042	-0.037	27.183	-0.003	-0.003	0.000	0.000	0.000	0.000
278	D	279	VAL	0	0.002	0.010	25.888	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	280	LYS	1	0.898	0.941	20.665	0.004	0.004	0.000	0.000	0.000	0.000
280	D	281	TRP	0	0.053	0.029	25.023	-0.011	-0.011	0.000	0.000	0.000	0.000
281	D	282	ALA	0	-0.025	-0.003	23.655	0.005	0.005	0.000	0.000	0.000	0.000
282	D	283	ARG	1	0.738	0.839	25.623	0.041	0.041	0.000	0.000	0.000	0.000
283	D	284	LEU	0	0.035	0.005	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.959	-0.965	30.132	-0.040	-0.040	0.000	0.000	0.000	0.000
285	D	286	SER	0	-0.046	-0.040	33.110	0.000	0.000	0.000	0.000	0.000	0.000
286	D	287	ALA	0	-0.009	0.000	35.164	0.003	0.003	0.000	0.000	0.000	0.000
287	D	288	PRO	0	0.071	0.035	37.641	0.000	0.000	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.058	0.001	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	290	THR	0	0.000	-0.008	40.313	0.000	0.000	0.000	0.000	0.000	0.000
290	D	291	ASP	-1	-0.842	-0.923	42.155	-0.028	-0.028	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.759	0.871	34.082	0.045	0.045	0.000	0.000	0.000	0.000
292	D	293	LEU	0	-0.008	0.018	41.903	0.000	0.000	0.000	0.000	0.000	0.000
293	D	294	VAL	0	0.009	0.000	44.652	0.001	0.001	0.000	0.000	0.000	0.000
294	D	295	ARG	1	0.865	0.928	39.921	0.043	0.043	0.000	0.000	0.000	0.000
295	D	296	LYS	1	0.910	0.956	42.125	0.032	0.032	0.000	0.000	0.000	0.000
296	D	297	PHE	0	0.010	-0.001	45.088	0.000	0.000	0.000	0.000	0.000	0.000
297	D	298	ARG	1	0.871	0.945	48.302	0.028	0.028	0.000	0.000	0.000	0.000
298	D	299	LEU	0	0.025	0.016	49.305	0.001	0.001	0.000	0.000	0.000	0.000
299	D	300	PRO	0	-0.041	-0.029	51.805	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	301	VAL	0	0.032	0.014	50.668	0.001	0.001	0.000	0.000	0.000	0.000
301	D	302	THR	0	-0.043	-0.017	54.010	0.000	0.000	0.000	0.000	0.000	0.000
302	D	303	GLY	0	0.005	0.019	56.587	0.001	0.001	0.000	0.000	0.000	0.000
303	D	304	TRP	0	0.044	0.016	49.536	0.001	0.001	0.000	0.000	0.000	0.000
304	D	305	ARG	1	0.955	0.983	53.425	0.014	0.014	0.000	0.000	0.000	0.000

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