FMO DATABASE

FMODB ID: K3RJ3

Calculation Name: 5DSE-D-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DSE

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BYI3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3774893.019581
FMO2-HF: Nuclear repulsion	3663300.044161
FMO2-HF: Total energy	-111592.97542
FMO2-MP2: Total energy	-111915.653818

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:6:ACE )

Summations of interaction energy for fragment #1(D:6:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.129	1.396	5.351	-4.456	-3.42	-0.024

Interaction energy analysis for fragmet #1(D:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.005

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	8	VAL	0	0.024	0.016	3.772	0.819	1.788	-0.007	-0.431	-0.531	-0.001
4	D	9	VAL	0	0.012	0.004	3.938	0.078	0.249	0.003	-0.040	-0.134	0.000
5	D	10	GLU	-1	-0.884	-0.953	2.519	-2.865	-0.595	2.047	-2.480	-1.838	-0.021
6	D	11	GLU	-1	-0.907	-0.951	5.152	-0.721	-0.699	0.000	-0.005	-0.017	0.000
7	D	12	TRP	0	0.007	0.009	8.023	0.168	0.168	0.000	0.000	0.000	0.000
8	D	13	LEU	0	-0.025	-0.004	5.985	0.055	0.055	0.000	0.000	0.000	0.000
9	D	14	SER	0	-0.085	-0.050	9.272	0.004	0.004	0.000	0.000	0.000	0.000
10	D	15	GLU	-1	-0.819	-0.912	11.221	-0.219	-0.219	0.000	0.000	0.000	0.000
11	D	16	PHE	0	-0.008	-0.004	12.998	0.024	0.024	0.000	0.000	0.000	0.000
12	D	17	LYS	1	0.889	0.955	10.511	-0.075	-0.075	0.000	0.000	0.000	0.000
13	D	18	THR	0	-0.038	-0.044	15.167	0.011	0.011	0.000	0.000	0.000	0.000
14	D	19	LEU	0	-0.019	0.020	12.855	-0.005	-0.005	0.000	0.000	0.000	0.000
15	D	20	PRO	0	-0.030	0.001	16.118	-0.007	-0.007	0.000	0.000	0.000	0.000
16	D	21	GLU	-1	-0.821	-0.912	19.060	-0.037	-0.037	0.000	0.000	0.000	0.000
17	D	22	THR	0	-0.041	-0.013	21.437	0.000	0.000	0.000	0.000	0.000	0.000
18	D	23	SER	0	-0.021	-0.026	22.605	0.009	0.009	0.000	0.000	0.000	0.000
19	D	24	LEU	0	-0.014	-0.015	22.415	-0.002	-0.002	0.000	0.000	0.000	0.000
20	D	25	PRO	0	0.080	0.034	23.386	0.001	0.001	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.038	-0.029	23.753	0.003	0.003	0.000	0.000	0.000	0.000
22	D	27	TYR	0	-0.049	-0.009	14.060	0.003	0.003	0.000	0.000	0.000	0.000
23	D	28	ALA	0	0.040	0.016	19.897	0.000	0.000	0.000	0.000	0.000	0.000
24	D	29	THR	0	-0.052	0.005	22.111	0.001	0.001	0.000	0.000	0.000	0.000
25	D	30	ASN	0	-0.051	-0.079	21.477	-0.021	-0.021	0.000	0.000	0.000	0.000
26	D	31	LEU	0	-0.027	-0.010	20.367	0.000	0.000	0.000	0.000	0.000	0.000
27	D	32	LYS	1	0.798	0.885	13.231	0.249	0.249	0.000	0.000	0.000	0.000
28	D	33	ASP	-1	-0.832	-0.906	17.149	-0.067	-0.067	0.000	0.000	0.000	0.000
29	D	34	LYS	1	0.969	1.011	14.624	0.052	0.052	0.000	0.000	0.000	0.000
30	D	35	SER	0	0.042	0.017	14.260	0.010	0.010	0.000	0.000	0.000	0.000
31	D	36	SER	0	0.018	0.001	10.638	0.048	0.048	0.000	0.000	0.000	0.000
32	D	37	LEU	0	0.046	0.034	8.889	0.018	0.018	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.049	0.032	9.896	0.113	0.113	0.000	0.000	0.000	0.000
34	D	39	SER	0	-0.028	-0.018	11.405	0.062	0.062	0.000	0.000	0.000	0.000
35	D	40	SER	0	-0.080	-0.051	5.889	0.062	0.062	0.000	0.000	0.000	0.000
36	D	41	LEU	0	0.051	0.024	7.351	0.279	0.279	0.000	0.000	0.000	0.000
37	D	42	TYR	0	0.029	0.009	9.160	0.061	0.061	0.000	0.000	0.000	0.000
38	D	43	LYS	1	0.905	0.946	7.824	-0.121	-0.121	0.000	0.000	0.000	0.000
39	D	44	VAL	0	-0.003	0.008	5.424	0.106	0.106	0.000	0.000	0.000	0.000
40	D	45	ILE	0	-0.018	0.002	8.035	-0.053	-0.053	0.000	0.000	0.000	0.000
41	D	46	GLN	0	-0.077	-0.038	11.734	-0.081	-0.081	0.000	0.000	0.000	0.000
42	D	47	GLU	-1	-0.978	-0.976	8.287	0.831	0.831	0.000	0.000	0.000	0.000
43	D	48	PRO	0	0.026	0.007	11.276	0.048	0.048	0.000	0.000	0.000	0.000
44	D	49	GLN	0	-0.067	-0.040	11.938	-0.024	-0.024	0.000	0.000	0.000	0.000
45	D	50	SER	0	0.059	0.024	6.599	0.016	0.016	0.000	0.000	0.000	0.000
46	D	51	GLU	-1	-0.927	-0.961	5.760	0.936	0.936	0.000	0.000	0.000	0.000
47	D	52	LEU	0	-0.008	-0.007	2.285	0.000	-0.907	3.308	-1.500	-0.900	-0.002
48	D	53	LEU	0	0.007	0.003	6.297	-0.344	-0.344	0.000	0.000	0.000	0.000
49	D	54	GLU	-1	-0.867	-0.939	9.854	0.222	0.222	0.000	0.000	0.000	0.000
50	D	55	PRO	0	-0.020	-0.002	8.000	-0.104	-0.104	0.000	0.000	0.000	0.000
51	D	56	VAL	0	0.044	0.020	7.832	-0.105	-0.105	0.000	0.000	0.000	0.000
52	D	57	CYS	0	-0.049	-0.026	10.514	-0.110	-0.110	0.000	0.000	0.000	0.000
53	D	58	HIS	0	-0.024	-0.021	13.600	-0.086	-0.086	0.000	0.000	0.000	0.000
54	D	59	GLN	0	0.020	0.015	11.401	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	60	LEU	0	-0.018	-0.004	13.687	-0.038	-0.038	0.000	0.000	0.000	0.000
56	D	61	PHE	0	0.002	-0.013	16.077	-0.032	-0.032	0.000	0.000	0.000	0.000
57	D	62	GLU	-1	-0.897	-0.953	17.642	0.072	0.072	0.000	0.000	0.000	0.000
58	D	63	PHE	0	-0.045	-0.033	15.525	-0.019	-0.019	0.000	0.000	0.000	0.000
59	D	64	TYR	0	-0.099	-0.136	19.472	-0.010	-0.010	0.000	0.000	0.000	0.000
60	D	65	ARG	1	0.888	0.962	21.915	-0.082	-0.082	0.000	0.000	0.000	0.000
61	D	66	SER	0	-0.072	-0.027	22.638	-0.013	-0.013	0.000	0.000	0.000	0.000
62	D	67	GLY	0	0.053	0.013	24.489	0.002	0.002	0.000	0.000	0.000	0.000
63	D	68	GLU	-1	-0.929	-0.974	23.964	0.002	0.002	0.000	0.000	0.000	0.000
64	D	69	GLU	-1	-0.884	-0.953	24.724	0.030	0.030	0.000	0.000	0.000	0.000
65	D	70	GLN	0	-0.015	-0.007	23.336	0.006	0.006	0.000	0.000	0.000	0.000
66	D	71	LEU	0	0.010	0.013	18.907	0.006	0.006	0.000	0.000	0.000	0.000
67	D	72	LEU	0	0.035	0.032	20.387	0.017	0.017	0.000	0.000	0.000	0.000
68	D	73	GLN	0	0.003	-0.005	22.319	0.009	0.009	0.000	0.000	0.000	0.000
69	D	74	PHE	0	-0.028	-0.006	13.566	0.007	0.007	0.000	0.000	0.000	0.000
70	D	75	THR	0	0.007	-0.019	17.514	0.021	0.021	0.000	0.000	0.000	0.000
71	D	76	LEU	0	-0.012	-0.003	18.593	0.021	0.021	0.000	0.000	0.000	0.000
72	D	77	GLN	0	0.030	0.010	16.824	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	78	PHE	0	-0.019	-0.007	13.533	0.011	0.011	0.000	0.000	0.000	0.000
74	D	79	LEU	0	-0.006	0.017	17.431	0.022	0.022	0.000	0.000	0.000	0.000
75	D	80	PRO	0	0.013	0.011	20.367	0.009	0.009	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.844	-0.950	15.320	0.208	0.208	0.000	0.000	0.000	0.000
77	D	82	LEU	0	0.006	0.006	15.101	0.022	0.022	0.000	0.000	0.000	0.000
78	D	83	ILE	0	-0.010	0.000	18.075	0.002	0.002	0.000	0.000	0.000	0.000
79	D	84	TRP	0	-0.012	-0.021	18.763	-0.017	-0.017	0.000	0.000	0.000	0.000
80	D	85	CYS	0	-0.007	0.000	14.858	-0.011	-0.011	0.000	0.000	0.000	0.000
81	D	86	TYR	0	0.026	0.013	18.509	-0.014	-0.014	0.000	0.000	0.000	0.000
82	D	87	LEU	0	-0.052	-0.037	20.830	-0.012	-0.012	0.000	0.000	0.000	0.000
83	D	88	ALA	0	-0.050	-0.018	20.306	-0.011	-0.011	0.000	0.000	0.000	0.000
84	D	89	VAL	0	0.032	0.017	18.088	-0.008	-0.008	0.000	0.000	0.000	0.000
85	D	90	SER	0	-0.033	-0.005	21.262	-0.018	-0.018	0.000	0.000	0.000	0.000
86	D	91	ALA	0	-0.053	-0.015	24.658	-0.014	-0.014	0.000	0.000	0.000	0.000
87	D	92	SER	0	0.031	0.050	23.558	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	93	ARG	1	0.851	0.878	25.697	-0.107	-0.107	0.000	0.000	0.000	0.000
89	D	94	ASN	0	-0.020	-0.014	23.989	0.001	0.001	0.000	0.000	0.000	0.000
90	D	95	VAL	0	0.004	-0.005	18.942	0.007	0.007	0.000	0.000	0.000	0.000
91	D	96	HIS	0	0.044	0.033	20.267	-0.013	-0.013	0.000	0.000	0.000	0.000
92	D	97	SER	0	-0.008	-0.008	19.237	0.035	0.035	0.000	0.000	0.000	0.000
93	D	98	SER	0	0.030	0.014	15.351	-0.022	-0.022	0.000	0.000	0.000	0.000
94	D	99	GLY	0	0.018	0.011	17.430	-0.013	-0.013	0.000	0.000	0.000	0.000
95	D	100	CYS	0	-0.002	0.002	15.171	-0.007	-0.007	0.000	0.000	0.000	0.000
96	D	101	ILE	0	0.070	0.025	14.832	-0.024	-0.024	0.000	0.000	0.000	0.000
97	D	102	GLU	-1	-0.887	-0.956	17.735	0.206	0.206	0.000	0.000	0.000	0.000
98	D	103	ALA	0	0.018	0.017	19.565	-0.022	-0.022	0.000	0.000	0.000	0.000
99	D	104	LEU	0	-0.003	0.012	16.376	-0.019	-0.019	0.000	0.000	0.000	0.000
100	D	105	LEU	0	-0.029	-0.021	19.906	-0.025	-0.025	0.000	0.000	0.000	0.000
101	D	106	LEU	0	-0.017	-0.003	22.506	-0.017	-0.017	0.000	0.000	0.000	0.000
102	D	107	GLY	0	0.025	0.026	23.402	-0.014	-0.014	0.000	0.000	0.000	0.000
103	D	108	VAL	0	0.026	0.007	21.698	-0.012	-0.012	0.000	0.000	0.000	0.000
104	D	109	TYR	0	-0.031	-0.012	24.577	-0.012	-0.012	0.000	0.000	0.000	0.000
105	D	110	ASN	0	-0.006	-0.045	27.173	-0.015	-0.015	0.000	0.000	0.000	0.000
106	D	111	LEU	0	0.032	0.011	24.545	-0.007	-0.007	0.000	0.000	0.000	0.000
107	D	112	GLU	-1	-0.801	-0.823	27.756	0.057	0.057	0.000	0.000	0.000	0.000
108	D	113	ILE	0	-0.134	-0.057	30.142	-0.007	-0.007	0.000	0.000	0.000	0.000
109	D	114	VAL	0	-0.044	-0.024	32.266	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	115	ASP	-1	-0.920	-0.939	31.779	0.038	0.038	0.000	0.000	0.000	0.000
111	D	116	LYS	1	0.807	0.930	33.771	-0.035	-0.035	0.000	0.000	0.000	0.000
112	D	117	GLN	0	0.007	-0.012	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	118	GLY	0	0.037	0.035	37.172	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	119	HIS	0	-0.061	-0.032	38.151	0.002	0.002	0.000	0.000	0.000	0.000
115	D	120	THR	0	0.086	0.035	37.986	0.001	0.001	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.925	0.973	32.715	-0.055	-0.055	0.000	0.000	0.000	0.000
117	D	122	VAL	0	-0.050	-0.039	38.135	0.001	0.001	0.000	0.000	0.000	0.000
118	D	123	LEU	0	-0.022	0.002	35.638	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	124	SER	0	-0.011	-0.014	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	125	PHE	0	0.020	0.014	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	126	THR	0	-0.023	-0.027	45.130	0.000	0.000	0.000	0.000	0.000	0.000
122	D	127	ILE	0	0.045	0.042	48.321	0.000	0.000	0.000	0.000	0.000	0.000
123	D	128	PRO	0	0.010	0.002	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	129	SER	0	0.026	0.007	52.766	0.000	0.000	0.000	0.000	0.000	0.000
125	D	130	LEU	0	0.055	0.029	56.085	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	131	SER	0	0.038	0.019	58.563	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	132	LYS	1	0.901	0.953	55.782	-0.014	-0.014	0.000	0.000	0.000	0.000
128	D	133	PRO	0	0.016	0.005	58.457	0.000	0.000	0.000	0.000	0.000	0.000
129	D	134	SER	0	-0.080	-0.112	54.454	0.001	0.001	0.000	0.000	0.000	0.000
130	D	135	VAL	0	-0.004	-0.006	51.273	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	136	TYR	0	-0.009	-0.011	48.961	0.000	0.000	0.000	0.000	0.000	0.000
132	D	137	HIS	0	0.001	0.091	55.212	0.000	0.000	0.000	0.000	0.000	0.000
133	D	138	GLU	-1	-0.849	-0.925	58.526	0.009	0.009	0.000	0.000	0.000	0.000
134	D	139	PRO	0	-0.033	-0.021	61.447	0.000	0.000	0.000	0.000	0.000	0.000
135	D	140	SER	0	0.039	0.004	63.095	0.000	0.000	0.000	0.000	0.000	0.000
136	D	141	SER	0	-0.041	-0.007	63.323	0.000	0.000	0.000	0.000	0.000	0.000
137	D	142	ILE	0	-0.047	-0.010	60.256	0.000	0.000	0.000	0.000	0.000	0.000
138	D	143	GLY	0	0.050	0.028	64.290	0.000	0.000	0.000	0.000	0.000	0.000
139	D	144	SER	0	0.050	-0.004	66.300	0.000	0.000	0.000	0.000	0.000	0.000
140	D	145	MET	0	0.006	0.004	67.342	0.001	0.001	0.000	0.000	0.000	0.000
141	D	146	ALA	0	0.048	0.022	63.304	0.000	0.000	0.000	0.000	0.000	0.000
142	D	147	LEU	0	-0.076	-0.025	61.865	0.001	0.001	0.000	0.000	0.000	0.000
143	D	148	THR	0	-0.071	-0.009	63.027	0.001	0.001	0.000	0.000	0.000	0.000
144	D	149	GLU	-1	-0.937	-0.985	63.464	0.015	0.015	0.000	0.000	0.000	0.000
145	D	150	SER	0	-0.024	-0.017	65.289	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	151	ALA	0	-0.026	-0.014	65.504	0.001	0.001	0.000	0.000	0.000	0.000
147	D	152	LEU	0	-0.058	-0.011	60.971	0.000	0.000	0.000	0.000	0.000	0.000
148	D	153	SER	0	0.026	0.014	62.029	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	154	GLN	0	0.007	-0.001	55.595	0.001	0.001	0.000	0.000	0.000	0.000
150	D	155	HIS	0	0.065	0.022	54.163	0.000	0.000	0.000	0.000	0.000	0.000
151	D	156	GLY	0	0.012	0.027	54.556	0.001	0.001	0.000	0.000	0.000	0.000
152	D	157	LEU	0	-0.045	-0.039	54.030	0.000	0.000	0.000	0.000	0.000	0.000
153	D	158	SER	0	-0.049	-0.039	53.023	0.001	0.001	0.000	0.000	0.000	0.000
154	D	159	LYS	1	0.944	0.968	48.442	-0.020	-0.020	0.000	0.000	0.000	0.000
155	D	160	VAL	0	0.021	0.024	45.948	0.000	0.000	0.000	0.000	0.000	0.000
156	D	161	VAL	0	-0.004	-0.017	42.536	0.000	0.000	0.000	0.000	0.000	0.000
157	D	162	TYR	0	0.009	0.006	37.385	0.000	0.000	0.000	0.000	0.000	0.000
158	D	163	SER	0	0.002	-0.001	35.719	0.003	0.003	0.000	0.000	0.000	0.000
159	D	164	GLY	0	0.026	0.047	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	165	PRO	0	-0.034	-0.020	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	166	HIS	0	0.041	-0.005	35.026	0.002	0.002	0.000	0.000	0.000	0.000
162	D	167	PRO	0	-0.003	0.009	36.408	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	168	GLN	0	0.046	0.000	31.867	0.000	0.000	0.000	0.000	0.000	0.000
164	D	169	ARG	1	0.827	0.921	31.064	-0.072	-0.072	0.000	0.000	0.000	0.000
165	D	170	GLU	-1	-0.793	-0.887	29.773	0.085	0.085	0.000	0.000	0.000	0.000
166	D	171	MET	0	-0.016	-0.005	28.168	0.007	0.007	0.000	0.000	0.000	0.000
167	D	172	LEU	0	0.010	0.013	24.933	-0.007	-0.007	0.000	0.000	0.000	0.000
168	D	173	THR	0	-0.025	-0.030	28.781	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	174	ALA	0	0.022	-0.008	31.464	0.001	0.001	0.000	0.000	0.000	0.000
170	D	175	GLN	0	-0.014	-0.006	32.891	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	176	ASN	0	0.078	0.034	31.685	0.003	0.003	0.000	0.000	0.000	0.000
172	D	177	ARG	1	0.978	1.011	27.942	-0.115	-0.115	0.000	0.000	0.000	0.000
173	D	178	PHE	0	0.026	0.000	29.503	0.004	0.004	0.000	0.000	0.000	0.000
174	D	179	GLU	-1	-0.938	-0.941	31.604	0.063	0.063	0.000	0.000	0.000	0.000
175	D	180	VAL	0	-0.012	-0.006	27.448	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	181	LEU	0	0.011	0.001	25.052	0.000	0.000	0.000	0.000	0.000	0.000
177	D	182	THR	0	-0.054	-0.044	28.345	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	183	PHE	0	0.004	-0.002	30.502	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	184	LEU	0	0.035	0.020	24.360	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	185	LEU	0	-0.013	-0.002	26.431	0.000	0.000	0.000	0.000	0.000	0.000
181	D	186	LEU	0	-0.028	-0.010	28.251	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	187	CYS	0	-0.034	-0.025	27.738	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.032	-0.036	22.782	-0.006	-0.006	0.000	0.000	0.000	0.000
184	D	189	ASN	0	-0.049	-0.053	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	190	ALA	0	-0.036	-0.006	30.388	-0.006	-0.006	0.000	0.000	0.000	0.000
186	D	191	ALA	0	-0.001	0.006	27.277	-0.006	-0.006	0.000	0.000	0.000	0.000
187	D	192	LEU	0	0.033	0.011	27.728	0.001	0.001	0.000	0.000	0.000	0.000
188	D	193	THR	0	-0.031	-0.011	28.309	0.000	0.000	0.000	0.000	0.000	0.000
189	D	194	TYR	0	-0.029	-0.009	26.456	-0.004	-0.004	0.000	0.000	0.000	0.000
190	D	195	MET	0	-0.053	-0.003	23.794	0.006	0.006	0.000	0.000	0.000	0.000
191	D	196	PRO	0	0.033	0.025	20.202	-0.005	-0.005	0.000	0.000	0.000	0.000
192	D	197	SER	0	0.077	0.011	23.118	0.007	0.007	0.000	0.000	0.000	0.000
193	D	198	VAL	0	0.015	0.014	17.306	0.004	0.004	0.000	0.000	0.000	0.000
194	D	199	SER	0	0.012	0.035	20.297	0.012	0.012	0.000	0.000	0.000	0.000
195	D	200	LEU	0	0.083	0.054	21.126	0.008	0.008	0.000	0.000	0.000	0.000
196	D	201	GLN	0	-0.035	-0.024	22.207	0.008	0.008	0.000	0.000	0.000	0.000
197	D	202	SER	0	-0.056	-0.031	19.554	0.006	0.006	0.000	0.000	0.000	0.000
198	D	203	LEU	0	0.043	0.030	21.394	0.006	0.006	0.000	0.000	0.000	0.000
199	D	204	CYS	0	-0.024	-0.001	24.368	-0.002	-0.002	0.000	0.000	0.000	0.000
200	D	205	GLN	0	-0.046	-0.033	21.293	0.011	0.011	0.000	0.000	0.000	0.000
201	D	206	ILE	0	-0.006	0.011	19.837	0.000	0.000	0.000	0.000	0.000	0.000
202	D	207	CYS	0	-0.004	-0.006	24.087	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.052	-0.086	27.501	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	209	ARG	1	0.927	0.956	21.804	-0.133	-0.133	0.000	0.000	0.000	0.000
205	D	210	ILE	0	0.015	0.010	24.969	0.000	0.000	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.058	-0.004	27.725	-0.005	-0.005	0.000	0.000	0.000	0.000
207	D	212	VAL	0	-0.039	-0.027	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
208	D	213	CYS	0	-0.017	0.023	26.942	-0.002	-0.002	0.000	0.000	0.000	0.000
209	D	214	GLY	0	0.007	-0.025	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	215	TYR	0	-0.070	-0.037	31.851	-0.006	-0.006	0.000	0.000	0.000	0.000
211	D	216	PRO	0	0.040	0.004	33.469	0.002	0.002	0.000	0.000	0.000	0.000
212	D	217	ARG	1	0.920	0.972	33.695	-0.051	-0.051	0.000	0.000	0.000	0.000
213	D	218	GLN	0	0.040	0.041	27.276	0.007	0.007	0.000	0.000	0.000	0.000
214	D	219	HIS	0	0.053	0.022	30.353	0.002	0.002	0.000	0.000	0.000	0.000
215	D	220	VAL	0	-0.066	-0.030	32.183	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	221	ARG	1	0.840	0.915	29.335	-0.059	-0.059	0.000	0.000	0.000	0.000
217	D	222	LYS	1	0.868	0.945	28.436	-0.051	-0.051	0.000	0.000	0.000	0.000
218	D	223	TYR	0	-0.049	-0.026	25.183	0.005	0.005	0.000	0.000	0.000	0.000
219	D	224	LYS	1	0.957	0.972	22.942	-0.091	-0.091	0.000	0.000	0.000	0.000
220	D	225	GLY	0	0.050	0.021	22.231	0.014	0.014	0.000	0.000	0.000	0.000
221	D	226	ILE	0	-0.009	0.018	22.289	-0.012	-0.012	0.000	0.000	0.000	0.000
222	D	227	SER	0	0.026	0.015	25.016	-0.006	-0.006	0.000	0.000	0.000	0.000
223	D	228	SER	0	-0.040	-0.031	28.243	-0.011	-0.011	0.000	0.000	0.000	0.000
224	D	229	ARG	1	0.924	0.965	29.472	-0.062	-0.062	0.000	0.000	0.000	0.000
225	D	230	ILE	0	0.061	0.039	26.257	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	231	PRO	0	-0.009	0.033	30.494	-0.005	-0.005	0.000	0.000	0.000	0.000
227	D	232	VAL	0	0.036	0.011	30.511	0.005	0.005	0.000	0.000	0.000	0.000
228	D	233	SER	0	0.039	0.021	33.173	-0.005	-0.005	0.000	0.000	0.000	0.000
229	D	234	SER	0	0.081	0.020	35.007	0.001	0.001	0.000	0.000	0.000	0.000
230	D	235	GLY	0	0.051	0.012	36.729	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	236	PHE	0	0.032	0.017	27.017	0.000	0.000	0.000	0.000	0.000	0.000
232	D	237	MET	0	0.032	0.004	32.346	0.000	0.000	0.000	0.000	0.000	0.000
233	D	238	VAL	0	0.005	0.007	34.106	-0.002	-0.002	0.000	0.000	0.000	0.000
234	D	239	GLN	0	0.014	-0.003	31.762	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	240	MET	0	-0.023	0.001	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	241	LEU	0	-0.022	-0.006	31.477	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	242	THR	0	-0.023	0.009	33.187	-0.004	-0.004	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.073	0.032	29.960	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	244	ILE	0	-0.051	-0.031	29.428	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	245	TYR	0	-0.013	-0.005	31.944	-0.004	-0.004	0.000	0.000	0.000	0.000
241	D	246	PHE	0	0.031	0.016	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
242	D	247	ALA	0	0.018	0.016	29.357	-0.003	-0.003	0.000	0.000	0.000	0.000
243	D	248	PHE	0	-0.023	-0.013	31.027	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	249	TYR	0	-0.041	-0.020	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	250	ASN	0	-0.068	-0.047	30.791	-0.005	-0.005	0.000	0.000	0.000	0.000
246	D	251	GLY	0	0.006	0.008	30.238	0.000	0.000	0.000	0.000	0.000	0.000
247	D	252	GLU	-1	-0.868	-0.925	26.829	0.037	0.037	0.000	0.000	0.000	0.000
248	D	253	TRP	0	0.046	0.018	29.845	0.004	0.004	0.000	0.000	0.000	0.000
249	D	254	ASP	-1	-0.893	-0.957	30.772	0.031	0.031	0.000	0.000	0.000	0.000
250	D	255	LEU	0	-0.054	-0.039	25.086	0.004	0.004	0.000	0.000	0.000	0.000
251	D	256	ALA	0	0.085	0.041	29.383	0.005	0.005	0.000	0.000	0.000	0.000
252	D	257	GLN	0	0.025	0.014	31.597	0.002	0.002	0.000	0.000	0.000	0.000
253	D	258	LYS	1	0.892	0.949	28.802	-0.050	-0.050	0.000	0.000	0.000	0.000
254	D	259	ALA	0	0.014	0.008	29.562	0.002	0.002	0.000	0.000	0.000	0.000
255	D	260	LEU	0	0.022	0.023	31.390	0.002	0.002	0.000	0.000	0.000	0.000
256	D	261	ASP	-1	-0.895	-0.951	34.978	0.040	0.040	0.000	0.000	0.000	0.000
257	D	262	ASP	-1	-0.816	-0.864	31.352	0.064	0.064	0.000	0.000	0.000	0.000
258	D	263	ILE	0	0.038	0.009	32.019	0.001	0.001	0.000	0.000	0.000	0.000
259	D	264	ILE	0	-0.009	0.004	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	265	TYR	0	-0.026	-0.025	35.575	0.000	0.000	0.000	0.000	0.000	0.000
261	D	266	ARG	1	0.734	0.837	32.004	-0.076	-0.076	0.000	0.000	0.000	0.000
262	D	267	ALA	0	0.037	0.019	36.911	0.000	0.000	0.000	0.000	0.000	0.000
263	D	268	GLN	0	-0.041	-0.012	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	269	LEU	0	-0.075	-0.042	37.925	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	270	GLU	-1	-0.835	-0.923	37.090	0.064	0.064	0.000	0.000	0.000	0.000
266	D	271	LEU	0	-0.056	-0.006	40.476	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	272	TYR	0	-0.037	-0.017	36.975	-0.001	-0.001	0.000	0.000	0.000	0.000
268	D	273	PRO	0	0.033	0.005	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
269	D	274	GLU	-1	-0.839	-0.924	41.212	0.042	0.042	0.000	0.000	0.000	0.000
270	D	275	PRO	0	-0.034	-0.020	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
271	D	276	LEU	0	0.027	0.014	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	277	LEU	0	0.004	0.011	42.029	-0.002	-0.002	0.000	0.000	0.000	0.000
273	D	278	VAL	0	0.007	-0.002	39.095	-0.002	-0.002	0.000	0.000	0.000	0.000
274	D	279	ALA	0	0.038	0.009	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	280	ASN	0	-0.028	-0.017	40.208	0.000	0.000	0.000	0.000	0.000	0.000
276	D	281	ALA	0	-0.009	0.001	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
277	D	282	ILE	0	0.011	0.007	37.250	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	283	LYS	1	0.943	0.968	41.244	-0.034	-0.034	0.000	0.000	0.000	0.000
279	D	284	ALA	0	-0.040	-0.020	42.228	-0.002	-0.002	0.000	0.000	0.000	0.000
280	D	285	SER	0	-0.078	-0.034	42.575	-0.002	-0.002	0.000	0.000	0.000	0.000
281	D	286	LEU	0	-0.051	-0.008	38.557	-0.001	-0.001	0.000	0.000	0.000	0.000
282	D	287	PRO	0	-0.027	0.003	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	288	NME	0	0.002	-0.002	42.549	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:6:ACE )