FMO DATABASE

FMODB ID: 5J34Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4015230.982957
FMO2-HF: Nuclear repulsion	3901330.587222
FMO2-HF: Total energy	-113900.395736
FMO2-MP2: Total energy	-114234.167689

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.
-5.22	-2.961	0.003	-1.158	-1.105	0.004

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 : 0.011 / q_NPA : -0.001

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	0.007	0.001	3.680	-3.681	-1.422	0.003	-1.158	-1.105	0.004
4	D	5	ARG	1	0.828	0.901	6.347	1.185	1.185	0.000	0.000	0.000	0.000
5	D	6	SER	0	0.015	-0.002	8.491	0.081	0.081	0.000	0.000	0.000	0.000
6	D	7	VAL	0	0.024	0.005	10.743	0.149	0.149	0.000	0.000	0.000	0.000
7	D	8	LEU	0	-0.010	0.007	14.576	-0.038	-0.038	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.023	0.000	16.784	0.038	0.038	0.000	0.000	0.000	0.000
9	D	10	VAL	0	-0.021	-0.008	20.006	0.010	0.010	0.000	0.000	0.000	0.000
10	D	11	VAL	0	-0.012	-0.009	23.057	0.004	0.004	0.000	0.000	0.000	0.000
11	D	12	HIS	0	0.007	0.009	26.250	0.004	0.004	0.000	0.000	0.000	0.000
12	D	13	THR	0	-0.007	-0.008	27.530	-0.001	-0.001	0.000	0.000	0.000	0.000
13	D	14	GLY	0	0.068	0.037	29.911	0.009	0.009	0.000	0.000	0.000	0.000
14	D	15	ARG	1	0.731	0.867	32.513	0.098	0.098	0.000	0.000	0.000	0.000
15	D	16	ASP	-1	-0.900	-0.944	34.447	-0.072	-0.072	0.000	0.000	0.000	0.000
16	D	17	GLU	-1	-0.915	-0.975	34.113	-0.090	-0.090	0.000	0.000	0.000	0.000
17	D	18	ALA	0	0.028	0.008	32.564	0.002	0.002	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.004	0.021	28.787	-0.007	-0.007	0.000	0.000	0.000	0.000
19	D	20	GLU	-1	-0.811	-0.908	28.028	-0.133	-0.133	0.000	0.000	0.000	0.000
20	D	21	THR	0	-0.017	-0.028	27.685	-0.015	-0.015	0.000	0.000	0.000	0.000
21	D	22	ALA	0	0.026	0.017	24.245	-0.013	-0.013	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.833	0.898	23.134	0.205	0.205	0.000	0.000	0.000	0.000
23	D	24	ARG	1	0.781	0.843	23.725	0.147	0.147	0.000	0.000	0.000	0.000
24	D	25	VAL	0	0.019	-0.002	19.849	-0.012	-0.012	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.745	-0.866	19.089	-0.286	-0.286	0.000	0.000	0.000	0.000
26	D	27	LYS	1	0.871	0.909	18.982	0.238	0.238	0.000	0.000	0.000	0.000
27	D	28	VAL	0	-0.048	-0.016	20.026	-0.023	-0.023	0.000	0.000	0.000	0.000
28	D	29	LEU	0	0.018	0.002	16.269	-0.015	-0.015	0.000	0.000	0.000	0.000
29	D	30	GLY	0	0.062	0.030	15.512	-0.089	-0.089	0.000	0.000	0.000	0.000
30	D	31	ASP	-1	-0.805	-0.886	15.566	-0.370	-0.370	0.000	0.000	0.000	0.000
31	D	32	ASN	0	-0.098	-0.058	16.343	0.000	0.000	0.000	0.000	0.000	0.000
32	D	33	LYS	1	0.806	0.900	11.249	0.553	0.553	0.000	0.000	0.000	0.000
33	D	34	ILE	0	0.008	0.015	11.320	-0.115	-0.115	0.000	0.000	0.000	0.000
34	D	35	ALA	0	0.029	0.010	10.137	-0.175	-0.175	0.000	0.000	0.000	0.000
35	D	36	LEU	0	-0.036	-0.009	11.901	0.054	0.054	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.984	1.001	9.234	0.678	0.678	0.000	0.000	0.000	0.000
37	D	38	VAL	0	0.001	-0.007	14.807	0.042	0.042	0.000	0.000	0.000	0.000
38	D	39	LEU	0	-0.011	0.002	17.478	-0.006	-0.006	0.000	0.000	0.000	0.000
39	D	40	SER	0	0.032	-0.022	19.876	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	41	ALA	0	-0.052	-0.018	21.649	0.006	0.006	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.774	-0.906	21.932	-0.155	-0.155	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.016	0.055	20.299	-0.010	-0.010	0.000	0.000	0.000	0.000
43	D	44	VAL	0	0.002	0.004	22.365	0.008	0.008	0.000	0.000	0.000	0.000
44	D	45	ASP	-1	-0.858	-0.925	25.594	-0.101	-0.101	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.811	0.892	28.057	0.111	0.111	0.000	0.000	0.000	0.000
46	D	47	GLY	0	0.033	0.027	26.086	-0.004	-0.004	0.000	0.000	0.000	0.000
47	D	48	SER	0	0.051	0.006	22.300	-0.005	-0.005	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.093	-0.058	24.001	0.011	0.011	0.000	0.000	0.000	0.000
49	D	50	HIS	0	-0.075	-0.067	23.735	0.029	0.029	0.000	0.000	0.000	0.000
50	D	51	LEU	0	0.008	0.026	21.226	-0.010	-0.010	0.000	0.000	0.000	0.000
51	D	52	ALA	0	-0.024	0.009	21.449	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	53	PRO	0	0.050	0.004	17.417	-0.019	-0.019	0.000	0.000	0.000	0.000
53	D	54	ASP	-1	-0.966	-0.985	19.111	-0.200	-0.200	0.000	0.000	0.000	0.000
54	D	55	ASP	-1	-0.844	-0.894	22.038	-0.212	-0.212	0.000	0.000	0.000	0.000
55	D	56	MET	0	0.016	0.020	17.393	-0.014	-0.014	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.951	0.966	15.041	0.315	0.315	0.000	0.000	0.000	0.000
57	D	58	ALA	0	-0.035	-0.008	18.402	0.000	0.000	0.000	0.000	0.000	0.000
58	D	59	MET	0	-0.077	-0.026	20.569	0.022	0.022	0.000	0.000	0.000	0.000
59	D	60	GLY	0	-0.030	-0.005	18.250	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	61	VAL	0	-0.065	-0.024	15.636	-0.049	-0.049	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.949	-0.959	8.070	-1.644	-1.644	0.000	0.000	0.000	0.000
62	D	63	ILE	0	-0.043	-0.035	11.745	-0.116	-0.116	0.000	0.000	0.000	0.000
63	D	64	GLU	-1	-0.860	-0.943	14.388	-0.228	-0.228	0.000	0.000	0.000	0.000
64	D	65	VAL	0	-0.020	0.005	9.274	0.005	0.005	0.000	0.000	0.000	0.000
65	D	66	VAL	0	-0.016	-0.030	12.734	0.028	0.028	0.000	0.000	0.000	0.000
66	D	67	ASP	-1	-0.940	-0.969	11.229	-0.424	-0.424	0.000	0.000	0.000	0.000
67	D	68	ALA	0	-0.056	-0.014	13.998	0.039	0.039	0.000	0.000	0.000	0.000
68	D	69	ASP	-1	-0.786	-0.871	15.667	-0.077	-0.077	0.000	0.000	0.000	0.000
69	D	70	GLN	0	-0.080	-0.052	18.739	-0.015	-0.015	0.000	0.000	0.000	0.000
70	D	71	HIS	0	-0.062	-0.057	21.274	0.014	0.014	0.000	0.000	0.000	0.000
71	D	72	ALA	0	-0.005	0.007	19.690	-0.017	-0.017	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.009	0.000	15.987	0.026	0.026	0.000	0.000	0.000	0.000
73	D	74	ASP	-1	-0.852	-0.935	13.172	-0.346	-0.346	0.000	0.000	0.000	0.000
74	D	75	GLY	0	0.000	-0.001	11.572	0.088	0.088	0.000	0.000	0.000	0.000
75	D	76	CYS	0	-0.151	-0.065	11.153	-0.156	-0.156	0.000	0.000	0.000	0.000
76	D	77	GLU	-1	-0.825	-0.905	13.092	-0.307	-0.307	0.000	0.000	0.000	0.000
77	D	78	LEU	0	-0.068	-0.036	14.725	0.065	0.065	0.000	0.000	0.000	0.000
78	D	79	VAL	0	0.034	0.021	16.952	-0.047	-0.047	0.000	0.000	0.000	0.000
79	D	80	LEU	0	-0.011	-0.011	19.647	0.026	0.026	0.000	0.000	0.000	0.000
80	D	81	VAL	0	-0.003	-0.011	21.907	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	82	LEU	0	0.000	0.008	24.952	0.007	0.007	0.000	0.000	0.000	0.000
82	D	83	GLY	0	0.052	0.005	27.541	0.002	0.002	0.000	0.000	0.000	0.000
83	D	84	GLY	0	0.044	0.023	30.861	0.004	0.004	0.000	0.000	0.000	0.000
84	D	85	ASP	-1	-0.771	-0.875	31.701	-0.070	-0.070	0.000	0.000	0.000	0.000
85	D	86	GLY	0	0.028	0.010	32.298	0.000	0.000	0.000	0.000	0.000	0.000
86	D	87	THR	0	-0.002	-0.015	27.783	0.002	0.002	0.000	0.000	0.000	0.000
87	D	88	PHE	0	0.026	0.014	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
88	D	89	LEU	0	0.016	0.003	27.813	-0.002	-0.002	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.800	0.893	25.430	0.130	0.130	0.000	0.000	0.000	0.000
90	D	91	ALA	0	0.020	0.004	23.798	-0.003	-0.003	0.000	0.000	0.000	0.000
91	D	92	ALA	0	0.018	0.002	23.557	-0.005	-0.005	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.884	-0.923	25.155	-0.042	-0.042	0.000	0.000	0.000	0.000
93	D	94	LEU	0	0.038	0.030	20.518	0.010	0.010	0.000	0.000	0.000	0.000
94	D	95	ALA	0	0.057	0.029	20.356	0.009	0.009	0.000	0.000	0.000	0.000
95	D	96	ARG	1	0.873	0.935	21.102	0.019	0.019	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.092	-0.048	20.257	0.030	0.030	0.000	0.000	0.000	0.000
97	D	98	ALA	0	0.061	0.042	16.212	0.022	0.022	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.079	-0.030	17.631	0.027	0.027	0.000	0.000	0.000	0.000
99	D	100	ILE	0	-0.008	0.001	15.958	0.016	0.016	0.000	0.000	0.000	0.000
100	D	101	PRO	0	-0.016	-0.022	18.825	0.007	0.007	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.017	0.018	20.722	-0.026	-0.026	0.000	0.000	0.000	0.000
102	D	103	LEU	0	0.038	0.026	23.349	0.017	0.017	0.000	0.000	0.000	0.000
103	D	104	GLY	0	0.029	0.013	24.931	-0.010	-0.010	0.000	0.000	0.000	0.000
104	D	105	VAL	0	-0.034	-0.009	26.898	0.007	0.007	0.000	0.000	0.000	0.000
105	D	106	ASN	0	-0.003	-0.029	29.507	0.002	0.002	0.000	0.000	0.000	0.000
106	D	107	LEU	0	-0.022	-0.014	29.975	0.000	0.000	0.000	0.000	0.000	0.000
107	D	108	GLY	0	0.098	0.064	33.850	0.002	0.002	0.000	0.000	0.000	0.000
108	D	109	ARG	1	0.832	0.903	37.224	0.065	0.065	0.000	0.000	0.000	0.000
109	D	110	ILE	0	-0.019	0.004	37.466	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	111	GLY	0	0.012	0.018	36.236	0.005	0.005	0.000	0.000	0.000	0.000
111	D	112	PHE	0	-0.054	-0.056	36.934	0.001	0.001	0.000	0.000	0.000	0.000
112	D	113	LEU	0	-0.044	-0.026	31.829	0.001	0.001	0.000	0.000	0.000	0.000
113	D	114	ALA	0	-0.021	0.017	30.709	-0.006	-0.006	0.000	0.000	0.000	0.000
114	D	115	GLU	-1	-0.756	-0.843	28.912	-0.074	-0.074	0.000	0.000	0.000	0.000
115	D	116	ALA	0	-0.011	0.000	30.409	0.002	0.002	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.799	-0.868	32.319	-0.074	-0.074	0.000	0.000	0.000	0.000
117	D	118	ALA	0	0.066	0.024	31.472	-0.006	-0.006	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.929	-0.967	31.825	-0.102	-0.102	0.000	0.000	0.000	0.000
119	D	120	ALA	0	-0.026	-0.009	32.126	0.001	0.001	0.000	0.000	0.000	0.000
120	D	121	ILE	0	-0.006	-0.008	25.548	-0.007	-0.007	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.788	-0.854	26.748	-0.175	-0.175	0.000	0.000	0.000	0.000
122	D	123	ALA	0	0.066	0.031	26.560	-0.011	-0.011	0.000	0.000	0.000	0.000
123	D	124	VAL	0	-0.037	-0.019	25.024	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	125	LEU	0	-0.006	-0.005	21.435	-0.011	-0.011	0.000	0.000	0.000	0.000
125	D	126	GLU	-1	-0.957	-0.966	22.024	-0.190	-0.190	0.000	0.000	0.000	0.000
126	D	127	HIS	1	0.843	0.884	22.463	0.131	0.131	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.038	-0.015	18.645	0.001	0.001	0.000	0.000	0.000	0.000
128	D	129	VAL	0	-0.022	-0.007	17.838	-0.025	-0.025	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.025	-0.012	17.765	-0.019	-0.019	0.000	0.000	0.000	0.000
130	D	131	GLN	0	-0.071	-0.021	14.690	0.005	0.005	0.000	0.000	0.000	0.000
131	D	132	ASP	-1	-0.837	-0.891	19.504	-0.117	-0.117	0.000	0.000	0.000	0.000
132	D	133	TYR	0	-0.038	-0.002	18.695	0.009	0.009	0.000	0.000	0.000	0.000
133	D	134	ARG	1	0.955	0.978	23.971	0.067	0.067	0.000	0.000	0.000	0.000
134	D	135	VAL	0	0.021	-0.010	22.378	-0.010	-0.010	0.000	0.000	0.000	0.000
135	D	136	GLU	-1	-0.801	-0.860	25.867	-0.039	-0.039	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.811	-0.886	26.074	-0.021	-0.021	0.000	0.000	0.000	0.000
137	D	138	ARG	1	0.765	0.877	28.240	0.051	0.051	0.000	0.000	0.000	0.000
138	D	139	LEU	0	0.009	0.012	30.606	0.002	0.002	0.000	0.000	0.000	0.000
139	D	140	THR	0	0.000	0.007	29.043	-0.007	-0.007	0.000	0.000	0.000	0.000
140	D	141	LEU	0	0.014	0.015	32.078	0.006	0.006	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.770	-0.877	30.686	0.007	0.007	0.000	0.000	0.000	0.000
142	D	143	VAL	0	0.011	0.010	33.715	0.001	0.001	0.000	0.000	0.000	0.000
143	D	144	VAL	0	-0.031	-0.015	35.633	0.001	0.001	0.000	0.000	0.000	0.000
144	D	145	VAL	0	0.065	0.034	37.830	-0.002	-0.002	0.000	0.000	0.000	0.000
145	D	146	ARG	1	0.771	0.832	40.408	-0.017	-0.017	0.000	0.000	0.000	0.000
146	D	147	GLN	0	0.070	0.035	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.021	0.024	45.430	0.002	0.002	0.000	0.000	0.000	0.000
148	D	149	GLY	0	0.002	0.011	46.136	0.002	0.002	0.000	0.000	0.000	0.000
149	D	150	ARG	1	0.861	0.920	40.971	-0.020	-0.020	0.000	0.000	0.000	0.000
150	D	151	ILE	0	0.011	-0.004	36.426	-0.002	-0.002	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.062	-0.037	39.333	0.002	0.002	0.000	0.000	0.000	0.000
152	D	153	ASN	0	0.041	0.025	35.566	0.000	0.000	0.000	0.000	0.000	0.000
153	D	154	ARG	1	0.840	0.901	30.809	-0.018	-0.018	0.000	0.000	0.000	0.000
154	D	155	GLY	0	0.058	0.032	32.710	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	156	TRP	0	-0.060	-0.021	26.767	0.006	0.006	0.000	0.000	0.000	0.000
156	D	157	ALA	0	0.001	0.005	32.425	-0.004	-0.004	0.000	0.000	0.000	0.000
157	D	158	LEU	0	-0.010	0.001	29.019	0.003	0.003	0.000	0.000	0.000	0.000
158	D	159	ASN	0	-0.093	-0.063	32.453	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	160	GLU	-1	-0.838	-0.942	35.912	-0.032	-0.032	0.000	0.000	0.000	0.000
160	D	161	VAL	0	0.012	0.009	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	162	SER	0	-0.040	-0.043	39.331	0.002	0.002	0.000	0.000	0.000	0.000
162	D	163	LEU	0	0.006	0.017	42.343	0.000	0.000	0.000	0.000	0.000	0.000
163	D	164	GLU	-1	-0.796	-0.862	44.097	-0.021	-0.021	0.000	0.000	0.000	0.000
164	D	165	LYS	1	0.817	0.897	47.023	0.012	0.012	0.000	0.000	0.000	0.000
165	D	166	GLY	0	0.046	0.043	48.507	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	167	PRO	0	-0.024	-0.013	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	168	ARG	1	0.947	0.965	50.434	0.017	0.017	0.000	0.000	0.000	0.000
168	D	169	LEU	0	-0.028	-0.007	53.801	-0.001	-0.001	0.000	0.000	0.000	0.000
169	D	170	GLY	0	0.040	0.021	56.829	0.001	0.001	0.000	0.000	0.000	0.000
170	D	171	VAL	0	-0.050	-0.022	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	172	LEU	0	0.024	0.023	50.355	0.001	0.001	0.000	0.000	0.000	0.000
172	D	173	GLY	0	0.057	0.036	54.147	0.000	0.000	0.000	0.000	0.000	0.000
173	D	174	VAL	0	-0.015	-0.018	50.092	0.000	0.000	0.000	0.000	0.000	0.000
174	D	175	VAL	0	0.008	0.007	52.209	0.000	0.000	0.000	0.000	0.000	0.000
175	D	176	VAL	0	0.021	0.011	48.645	0.000	0.000	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.837	-0.900	48.003	0.011	0.011	0.000	0.000	0.000	0.000
177	D	178	ILE	0	0.023	0.011	46.379	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	179	ASP	-1	-0.831	-0.902	44.406	0.011	0.011	0.000	0.000	0.000	0.000
179	D	180	GLY	0	0.024	0.028	46.923	0.001	0.001	0.000	0.000	0.000	0.000
180	D	181	ARG	1	0.834	0.904	49.228	-0.010	-0.010	0.000	0.000	0.000	0.000
181	D	182	PRO	0	0.015	0.015	51.675	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.002	-0.007	51.192	0.000	0.000	0.000	0.000	0.000	0.000
183	D	184	SER	0	-0.060	-0.046	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.008	0.017	54.454	0.001	0.001	0.000	0.000	0.000	0.000
185	D	186	PHE	0	-0.009	-0.010	52.401	0.000	0.000	0.000	0.000	0.000	0.000
186	D	187	GLY	0	0.055	0.036	56.080	0.000	0.000	0.000	0.000	0.000	0.000
187	D	188	CYS	0	-0.100	-0.035	52.634	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	189	ASP	-1	-0.755	-0.866	51.542	-0.012	-0.012	0.000	0.000	0.000	0.000
189	D	190	GLY	0	0.029	0.000	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	191	VAL	0	-0.075	-0.035	46.555	0.001	0.001	0.000	0.000	0.000	0.000
191	D	192	LEU	0	0.007	0.025	43.008	0.000	0.000	0.000	0.000	0.000	0.000
192	D	193	VAL	0	0.031	0.014	40.726	0.002	0.002	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.022	-0.025	39.867	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	195	THR	0	0.027	0.012	34.806	0.004	0.004	0.000	0.000	0.000	0.000
195	D	196	PRO	0	0.014	0.004	37.611	-0.003	-0.003	0.000	0.000	0.000	0.000
196	D	197	THR	0	0.012	0.031	34.374	-0.003	-0.003	0.000	0.000	0.000	0.000
197	D	198	GLY	0	0.071	0.035	37.491	-0.003	-0.003	0.000	0.000	0.000	0.000
198	D	199	SER	0	-0.069	-0.034	39.124	0.000	0.000	0.000	0.000	0.000	0.000
199	D	200	THR	0	-0.005	-0.007	39.727	0.002	0.002	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.015	-0.007	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	202	TYR	0	-0.058	-0.051	41.788	0.002	0.002	0.000	0.000	0.000	0.000
202	D	203	ALA	0	0.054	0.017	43.094	0.002	0.002	0.000	0.000	0.000	0.000
203	D	204	PHE	0	-0.006	0.007	44.698	0.002	0.002	0.000	0.000	0.000	0.000
204	D	205	SER	0	-0.050	-0.033	45.831	0.001	0.001	0.000	0.000	0.000	0.000
205	D	206	ALA	0	-0.023	-0.002	47.772	0.001	0.001	0.000	0.000	0.000	0.000
206	D	207	GLY	0	-0.005	0.003	49.596	0.002	0.002	0.000	0.000	0.000	0.000
207	D	208	GLY	0	-0.029	-0.016	47.948	0.001	0.001	0.000	0.000	0.000	0.000
208	D	209	PRO	0	-0.056	-0.024	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.035	0.005	43.808	0.000	0.000	0.000	0.000	0.000	0.000
210	D	211	LEU	0	-0.051	-0.033	42.357	0.002	0.002	0.000	0.000	0.000	0.000
211	D	212	TRP	0	-0.008	-0.009	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	213	PRO	0	-0.045	-0.028	35.947	0.002	0.002	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.884	-0.948	35.696	-0.027	-0.027	0.000	0.000	0.000	0.000
214	D	215	LEU	0	-0.023	0.002	36.773	0.004	0.004	0.000	0.000	0.000	0.000
215	D	216	GLU	-1	-0.786	-0.871	34.220	0.000	0.000	0.000	0.000	0.000	0.000
216	D	217	ALA	0	-0.027	-0.022	38.049	0.002	0.002	0.000	0.000	0.000	0.000
217	D	218	ILE	0	0.006	0.007	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
218	D	219	LEU	0	-0.034	0.000	41.335	0.001	0.001	0.000	0.000	0.000	0.000
219	D	220	VAL	0	0.013	0.000	43.385	0.000	0.000	0.000	0.000	0.000	0.000
220	D	221	VAL	0	-0.005	-0.008	46.114	0.000	0.000	0.000	0.000	0.000	0.000
221	D	222	PRO	0	-0.011	0.008	48.309	0.000	0.000	0.000	0.000	0.000	0.000
222	D	223	ASN	0	0.028	0.012	48.096	-0.001	-0.001	0.000	0.000	0.000	0.000
223	D	224	ASN	0	-0.011	-0.031	50.825	0.001	0.001	0.000	0.000	0.000	0.000
224	D	225	ALA	0	0.006	0.008	54.376	0.001	0.001	0.000	0.000	0.000	0.000
225	D	226	HIS	0	-0.027	-0.004	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	227	ALA	0	-0.023	-0.029	58.580	0.001	0.001	0.000	0.000	0.000	0.000
227	D	228	LEU	0	-0.009	-0.010	60.015	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	229	PHE	0	-0.055	-0.029	54.529	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.065	0.042	55.429	0.000	0.000	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.894	0.947	54.475	0.007	0.007	0.000	0.000	0.000	0.000
231	D	232	PRO	0	0.044	0.025	49.505	0.001	0.001	0.000	0.000	0.000	0.000
232	D	233	MET	0	-0.056	-0.014	49.080	0.001	0.001	0.000	0.000	0.000	0.000
233	D	234	VAL	0	0.001	-0.008	44.718	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	235	THR	0	-0.007	0.001	43.999	0.002	0.002	0.000	0.000	0.000	0.000
235	D	236	SER	0	0.050	0.016	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	237	PRO	0	-0.005	-0.001	37.340	0.000	0.000	0.000	0.000	0.000	0.000
237	D	238	GLU	-1	-0.838	-0.928	37.510	0.012	0.012	0.000	0.000	0.000	0.000
238	D	239	ALA	0	-0.053	0.001	39.561	0.002	0.002	0.000	0.000	0.000	0.000
239	D	240	THR	0	-0.014	-0.028	41.059	0.000	0.000	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.022	-0.004	42.174	0.000	0.000	0.000	0.000	0.000	0.000
241	D	242	ALA	0	-0.002	-0.009	43.006	0.001	0.001	0.000	0.000	0.000	0.000
242	D	243	ILE	0	-0.012	-0.014	45.175	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	244	GLU	-1	-0.881	-0.919	46.872	0.009	0.009	0.000	0.000	0.000	0.000
244	D	245	ILE	0	0.004	-0.002	47.394	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	246	GLU	-1	-0.923	-0.968	50.618	0.001	0.001	0.000	0.000	0.000	0.000
246	D	247	ALA	0	-0.009	-0.019	53.534	0.000	0.000	0.000	0.000	0.000	0.000
247	D	248	ASP	-1	-0.940	-0.971	54.939	0.004	0.004	0.000	0.000	0.000	0.000
248	D	249	GLY	0	-0.016	0.012	55.720	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	250	HIS	0	-0.050	-0.043	52.933	0.000	0.000	0.000	0.000	0.000	0.000
250	D	251	ASP	-1	-0.846	-0.917	47.869	0.000	0.000	0.000	0.000	0.000	0.000
251	D	252	ALA	0	-0.048	-0.032	47.523	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	253	LEU	0	-0.007	0.002	42.953	0.001	0.001	0.000	0.000	0.000	0.000
253	D	254	VAL	0	0.013	-0.006	38.935	0.001	0.001	0.000	0.000	0.000	0.000
254	D	255	PHE	0	-0.006	0.009	38.557	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	256	CYS	0	-0.036	-0.022	34.492	0.002	0.002	0.000	0.000	0.000	0.000
256	D	257	ASP	-1	-0.731	-0.851	32.060	-0.043	-0.043	0.000	0.000	0.000	0.000
257	D	258	GLY	0	-0.008	-0.006	34.878	-0.005	-0.005	0.000	0.000	0.000	0.000
258	D	259	ARG	1	0.882	0.943	29.172	0.061	0.061	0.000	0.000	0.000	0.000
259	D	260	ARG	1	0.759	0.858	29.080	0.037	0.037	0.000	0.000	0.000	0.000
260	D	261	GLU	-1	-0.870	-0.935	34.174	-0.017	-0.017	0.000	0.000	0.000	0.000
261	D	262	MET	0	-0.066	-0.027	36.643	0.003	0.003	0.000	0.000	0.000	0.000
262	D	263	LEU	0	0.029	0.021	39.038	-0.001	-0.001	0.000	0.000	0.000	0.000
263	D	264	ILE	0	-0.039	-0.024	41.343	0.002	0.002	0.000	0.000	0.000	0.000
264	D	265	PRO	0	0.005	0.004	44.156	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	266	ALA	0	0.067	0.051	47.355	0.000	0.000	0.000	0.000	0.000	0.000
266	D	267	GLY	0	-0.012	-0.008	50.341	0.001	0.001	0.000	0.000	0.000	0.000
267	D	268	SER	0	-0.142	-0.077	45.813	0.002	0.002	0.000	0.000	0.000	0.000
268	D	269	ARG	1	0.751	0.832	44.850	-0.011	-0.011	0.000	0.000	0.000	0.000
269	D	270	LEU	0	0.011	0.013	41.100	0.001	0.001	0.000	0.000	0.000	0.000
270	D	271	GLU	-1	-0.795	-0.869	40.734	0.017	0.017	0.000	0.000	0.000	0.000
271	D	272	VAL	0	-0.015	-0.016	38.019	0.000	0.000	0.000	0.000	0.000	0.000
272	D	273	THR	0	0.007	0.013	36.614	0.002	0.002	0.000	0.000	0.000	0.000
273	D	274	ARG	1	0.770	0.844	33.199	-0.011	-0.011	0.000	0.000	0.000	0.000
274	D	275	CYS	0	-0.110	-0.052	29.312	0.005	0.005	0.000	0.000	0.000	0.000
275	D	276	VAL	0	-0.013	-0.013	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	277	THR	0	-0.017	-0.017	23.416	0.007	0.007	0.000	0.000	0.000	0.000
277	D	278	SER	0	-0.028	-0.040	26.609	-0.004	-0.004	0.000	0.000	0.000	0.000
278	D	279	VAL	0	-0.004	-0.004	25.330	-0.002	-0.002	0.000	0.000	0.000	0.000
279	D	280	LYS	1	0.881	0.962	20.969	0.019	0.019	0.000	0.000	0.000	0.000
280	D	281	TRP	0	0.056	0.031	24.700	-0.015	-0.015	0.000	0.000	0.000	0.000
281	D	282	ALA	0	0.018	0.002	23.148	0.007	0.007	0.000	0.000	0.000	0.000
282	D	283	ARG	1	0.710	0.819	25.264	0.067	0.067	0.000	0.000	0.000	0.000
283	D	284	LEU	0	0.017	-0.004	26.506	-0.007	-0.007	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.951	-0.964	29.829	-0.065	-0.065	0.000	0.000	0.000	0.000
285	D	286	SER	0	-0.050	-0.039	32.637	0.000	0.000	0.000	0.000	0.000	0.000
286	D	287	ALA	0	0.008	0.002	34.729	0.005	0.005	0.000	0.000	0.000	0.000
287	D	288	PRO	0	0.039	0.031	37.276	-0.001	-0.001	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.046	0.004	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	290	THR	0	0.028	0.007	40.062	0.001	0.001	0.000	0.000	0.000	0.000
290	D	291	ASP	-1	-0.832	-0.918	41.656	-0.044	-0.044	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.739	0.855	33.649	0.068	0.068	0.000	0.000	0.000	0.000
292	D	293	LEU	0	-0.002	0.007	41.356	0.000	0.000	0.000	0.000	0.000	0.000
293	D	294	VAL	0	-0.009	-0.011	44.194	0.001	0.001	0.000	0.000	0.000	0.000
294	D	295	ARG	1	0.791	0.866	39.223	0.065	0.065	0.000	0.000	0.000	0.000
295	D	296	LYS	1	0.895	0.956	41.320	0.046	0.046	0.000	0.000	0.000	0.000
296	D	297	PHE	0	-0.005	-0.011	44.465	0.000	0.000	0.000	0.000	0.000	0.000
297	D	298	ARG	1	0.897	0.956	47.874	0.041	0.041	0.000	0.000	0.000	0.000
298	D	299	LEU	0	0.024	0.025	48.689	0.002	0.002	0.000	0.000	0.000	0.000
299	D	300	PRO	0	-0.019	-0.013	51.511	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	301	VAL	0	0.031	0.016	50.506	0.001	0.001	0.000	0.000	0.000	0.000
301	D	302	THR	0	-0.057	-0.022	53.707	0.000	0.000	0.000	0.000	0.000	0.000
302	D	303	GLY	0	0.018	-0.001	56.284	0.001	0.001	0.000	0.000	0.000	0.000
303	D	304	TRP	0	0.006	0.010	49.059	0.001	0.001	0.000	0.000	0.000	0.000
304	D	305	ARG	1	0.985	1.002	52.610	0.022	0.022	0.000	0.000	0.000	0.000

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