FMO DATABASE

FMODB ID: N9LJQ

Calculation Name: 5JSZ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: D

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-06-22

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2983199.920709
FMO2-HF: Nuclear repulsion	2879650.502235
FMO2-HF: Total energy	-103549.418474
FMO2-MP2: Total energy	-103848.824607

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:ILE)

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

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.
0.732	-3.016	2.119	5.686	-4.057	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.004

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	ARG	1	0.870	0.917	2.438	4.631	-0.773	2.022	6.155	-2.773	-0.019
4	D	9	TYR	0	0.001	-0.022	5.290	0.095	0.159	-0.001	-0.003	-0.060	0.000
5	D	10	LEU	0	-0.023	-0.003	7.079	0.176	0.176	0.000	0.000	0.000	0.000
6	D	11	PRO	0	0.034	0.011	8.310	-0.048	-0.048	0.000	0.000	0.000	0.000
7	D	12	GLY	0	-0.004	-0.008	11.461	-0.042	-0.042	0.000	0.000	0.000	0.000
8	D	13	THR	0	-0.011	-0.003	12.107	0.021	0.021	0.000	0.000	0.000	0.000
9	D	14	THR	0	0.004	-0.010	14.656	-0.021	-0.021	0.000	0.000	0.000	0.000
10	D	15	PHE	0	-0.019	0.001	17.074	-0.005	-0.005	0.000	0.000	0.000	0.000
11	D	16	VAL	0	0.063	0.029	18.925	0.020	0.020	0.000	0.000	0.000	0.000
12	D	17	TYR	0	0.029	0.006	20.557	0.011	0.011	0.000	0.000	0.000	0.000
13	D	18	ARG	1	0.852	0.931	14.437	-0.137	-0.137	0.000	0.000	0.000	0.000
14	D	19	VAL	0	0.021	0.028	18.278	0.026	0.026	0.000	0.000	0.000	0.000
15	D	20	ASP	-1	-0.677	-0.815	20.740	0.205	0.205	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.037	-0.006	16.375	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	22	ARG	1	0.852	0.887	18.447	-0.176	-0.176	0.000	0.000	0.000	0.000
18	D	23	ALA	0	0.043	0.039	21.496	-0.004	-0.004	0.000	0.000	0.000	0.000
19	D	24	LYS	1	0.804	0.911	17.115	-0.240	-0.240	0.000	0.000	0.000	0.000
20	D	25	LEU	0	0.047	0.031	17.609	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	26	LEU	0	-0.010	-0.005	20.511	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	27	THR	0	-0.019	-0.022	23.269	-0.016	-0.016	0.000	0.000	0.000	0.000
23	D	28	THR	0	-0.041	-0.034	18.881	-0.010	-0.010	0.000	0.000	0.000	0.000
24	D	29	PHE	0	-0.014	-0.027	19.380	-0.007	-0.007	0.000	0.000	0.000	0.000
25	D	30	TYR	0	0.020	-0.003	23.825	-0.010	-0.010	0.000	0.000	0.000	0.000
26	D	31	PHE	0	0.005	-0.005	24.782	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	32	ILE	0	-0.012	-0.019	22.407	-0.009	-0.009	0.000	0.000	0.000	0.000
28	D	33	ILE	0	-0.011	-0.002	25.697	-0.007	-0.007	0.000	0.000	0.000	0.000
29	D	34	MET	0	-0.049	-0.011	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
30	D	35	ILE	0	-0.009	0.016	25.539	-0.008	-0.008	0.000	0.000	0.000	0.000
31	D	36	PHE	0	-0.021	-0.010	27.264	-0.008	-0.008	0.000	0.000	0.000	0.000
32	D	37	LEU	0	0.022	0.008	31.681	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	38	ALA	0	0.031	0.011	34.332	-0.005	-0.005	0.000	0.000	0.000	0.000
34	D	39	ASN	0	-0.019	-0.011	36.131	0.000	0.000	0.000	0.000	0.000	0.000
35	D	40	ASN	0	0.012	0.015	39.361	-0.005	-0.005	0.000	0.000	0.000	0.000
36	D	41	TRP	0	0.084	0.033	38.669	0.003	0.003	0.000	0.000	0.000	0.000
37	D	42	VAL	0	0.011	0.006	38.138	0.000	0.000	0.000	0.000	0.000	0.000
38	D	43	SER	0	0.002	-0.017	36.886	0.002	0.002	0.000	0.000	0.000	0.000
39	D	44	TYR	0	0.007	-0.017	32.672	0.005	0.005	0.000	0.000	0.000	0.000
40	D	45	LEU	0	-0.023	0.015	33.380	0.001	0.001	0.000	0.000	0.000	0.000
41	D	46	VAL	0	0.017	0.006	34.062	0.000	0.000	0.000	0.000	0.000	0.000
42	D	47	ILE	0	0.012	0.007	29.345	0.001	0.001	0.000	0.000	0.000	0.000
43	D	48	SER	0	-0.004	-0.029	29.452	0.004	0.004	0.000	0.000	0.000	0.000
44	D	49	ILE	0	-0.011	-0.012	29.336	0.000	0.000	0.000	0.000	0.000	0.000
45	D	50	PHE	0	0.018	0.012	29.710	0.000	0.000	0.000	0.000	0.000	0.000
46	D	51	GLY	0	0.026	0.012	26.041	0.003	0.003	0.000	0.000	0.000	0.000
47	D	52	LEU	0	-0.027	-0.015	25.159	0.001	0.001	0.000	0.000	0.000	0.000
48	D	53	ALA	0	0.001	-0.001	26.281	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	54	TYR	0	0.001	0.003	21.168	0.004	0.004	0.000	0.000	0.000	0.000
50	D	55	VAL	0	-0.011	0.004	21.032	0.003	0.003	0.000	0.000	0.000	0.000
51	D	56	PHE	0	-0.039	-0.021	22.030	-0.005	-0.005	0.000	0.000	0.000	0.000
52	D	57	ALA	0	0.019	0.023	24.352	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	58	THR	0	-0.085	-0.063	20.399	0.003	0.003	0.000	0.000	0.000	0.000
54	D	59	GLY	0	-0.009	-0.001	20.086	0.004	0.004	0.000	0.000	0.000	0.000
55	D	60	LEU	0	-0.022	-0.002	15.170	-0.015	-0.015	0.000	0.000	0.000	0.000
56	D	61	LYS	1	0.971	0.969	16.773	0.059	0.059	0.000	0.000	0.000	0.000
57	D	62	ALA	0	0.078	0.029	17.735	-0.009	-0.009	0.000	0.000	0.000	0.000
58	D	63	ARG	1	0.907	0.961	17.357	0.104	0.104	0.000	0.000	0.000	0.000
59	D	64	VAL	0	0.029	0.008	13.649	-0.015	-0.015	0.000	0.000	0.000	0.000
60	D	65	PHE	0	0.030	0.015	15.014	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	66	TRP	0	0.022	0.009	17.431	0.015	0.015	0.000	0.000	0.000	0.000
62	D	67	ASP	-1	-0.823	-0.900	12.217	-0.256	-0.256	0.000	0.000	0.000	0.000
63	D	68	GLY	0	0.021	0.020	14.926	0.011	0.011	0.000	0.000	0.000	0.000
64	D	69	VAL	0	-0.006	-0.009	16.212	0.014	0.014	0.000	0.000	0.000	0.000
65	D	70	LYS	1	0.861	0.927	14.075	0.220	0.220	0.000	0.000	0.000	0.000
66	D	71	PRO	0	-0.017	-0.004	15.845	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	72	MET	0	0.023	0.007	18.718	0.009	0.009	0.000	0.000	0.000	0.000
68	D	73	ILE	0	-0.013	0.011	21.692	0.002	0.002	0.000	0.000	0.000	0.000
69	D	74	TRP	0	0.053	0.023	24.272	0.004	0.004	0.000	0.000	0.000	0.000
70	D	75	MET	0	0.055	0.029	25.011	0.000	0.000	0.000	0.000	0.000	0.000
71	D	76	ILE	0	0.008	0.011	24.435	0.003	0.003	0.000	0.000	0.000	0.000
72	D	77	VAL	0	0.006	0.009	27.389	0.001	0.001	0.000	0.000	0.000	0.000
73	D	78	PHE	0	0.014	0.002	29.871	0.000	0.000	0.000	0.000	0.000	0.000
74	D	79	THR	0	-0.066	-0.037	29.256	0.004	0.004	0.000	0.000	0.000	0.000
75	D	80	SER	0	-0.016	-0.015	31.480	0.000	0.000	0.000	0.000	0.000	0.000
76	D	81	LEU	0	0.016	0.010	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	82	LEU	0	-0.016	-0.004	34.858	0.000	0.000	0.000	0.000	0.000	0.000
78	D	83	GLN	0	-0.016	-0.027	34.134	0.001	0.001	0.000	0.000	0.000	0.000
79	D	84	THR	0	-0.041	-0.027	36.900	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	85	PHE	0	-0.079	-0.033	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
81	D	86	PHE	0	0.007	0.000	41.333	0.001	0.001	0.000	0.000	0.000	0.000
82	D	87	MET	0	-0.037	0.016	42.144	0.001	0.001	0.000	0.000	0.000	0.000
83	D	88	ALA	0	0.012	-0.011	45.091	0.001	0.001	0.000	0.000	0.000	0.000
84	D	89	GLY	0	0.017	0.024	44.457	0.001	0.001	0.000	0.000	0.000	0.000
85	D	90	GLY	0	0.010	0.000	45.202	0.003	0.003	0.000	0.000	0.000	0.000
86	D	91	LYS	1	0.909	0.942	48.277	-0.029	-0.029	0.000	0.000	0.000	0.000
87	D	92	VAL	0	-0.016	0.008	50.565	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	93	TYR	0	0.035	0.014	48.381	0.001	0.001	0.000	0.000	0.000	0.000
89	D	94	TRP	0	-0.022	0.011	51.220	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	95	HIS	0	0.095	0.010	51.262	0.002	0.002	0.000	0.000	0.000	0.000
91	D	96	TRP	0	-0.034	-0.027	51.864	0.000	0.000	0.000	0.000	0.000	0.000
92	D	97	TRP	0	-0.011	0.006	48.130	0.000	0.000	0.000	0.000	0.000	0.000
93	D	98	ILE	0	-0.005	0.012	47.591	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.007	-0.007	44.110	0.001	0.001	0.000	0.000	0.000	0.000
95	D	100	THR	0	0.035	0.007	45.931	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	101	LEU	0	0.026	0.021	42.259	0.002	0.002	0.000	0.000	0.000	0.000
97	D	102	SER	0	0.003	-0.016	44.089	0.000	0.000	0.000	0.000	0.000	0.000
98	D	103	SER	0	0.001	-0.014	43.775	0.000	0.000	0.000	0.000	0.000	0.000
99	D	104	GLU	-1	-0.850	-0.913	43.014	0.020	0.020	0.000	0.000	0.000	0.000
100	D	105	GLY	0	0.029	0.026	41.431	0.003	0.003	0.000	0.000	0.000	0.000
101	D	106	LEU	0	0.008	-0.002	39.243	0.002	0.002	0.000	0.000	0.000	0.000
102	D	107	ILE	0	-0.027	-0.009	38.209	0.001	0.001	0.000	0.000	0.000	0.000
103	D	108	ASN	0	0.016	0.008	37.592	0.005	0.005	0.000	0.000	0.000	0.000
104	D	109	GLY	0	0.057	0.035	35.194	0.004	0.004	0.000	0.000	0.000	0.000
105	D	110	LEU	0	-0.039	-0.015	33.273	0.001	0.001	0.000	0.000	0.000	0.000
106	D	111	TYR	0	0.031	-0.003	32.924	0.002	0.002	0.000	0.000	0.000	0.000
107	D	112	VAL	0	-0.013	0.002	30.541	0.006	0.006	0.000	0.000	0.000	0.000
108	D	113	PHE	0	0.011	0.004	28.649	0.005	0.005	0.000	0.000	0.000	0.000
109	D	114	ILE	0	-0.020	-0.006	27.943	0.004	0.004	0.000	0.000	0.000	0.000
110	D	115	ARG	1	0.929	0.976	27.976	-0.070	-0.070	0.000	0.000	0.000	0.000
111	D	116	PHE	0	0.015	0.011	21.618	0.011	0.011	0.000	0.000	0.000	0.000
112	D	117	ALA	0	0.019	-0.005	23.795	0.010	0.010	0.000	0.000	0.000	0.000
113	D	118	MET	0	0.002	0.010	22.993	0.004	0.004	0.000	0.000	0.000	0.000
114	D	119	ILE	0	0.014	0.007	21.141	0.012	0.012	0.000	0.000	0.000	0.000
115	D	120	ILE	0	0.004	0.032	18.687	0.023	0.023	0.000	0.000	0.000	0.000
116	D	121	LEU	0	-0.025	0.011	18.304	0.001	0.001	0.000	0.000	0.000	0.000
117	D	122	VAL	0	0.016	0.006	18.959	0.010	0.010	0.000	0.000	0.000	0.000
118	D	123	SER	0	-0.003	-0.026	16.474	0.020	0.020	0.000	0.000	0.000	0.000
119	D	124	THR	0	-0.020	-0.014	13.949	0.043	0.043	0.000	0.000	0.000	0.000
120	D	125	VAL	0	0.010	-0.005	14.232	0.021	0.021	0.000	0.000	0.000	0.000
121	D	126	MET	0	-0.023	0.037	14.944	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	127	THR	0	-0.019	-0.016	9.615	0.057	0.057	0.000	0.000	0.000	0.000
123	D	128	VAL	0	-0.023	-0.005	10.211	0.048	0.048	0.000	0.000	0.000	0.000
124	D	129	THR	0	-0.065	-0.059	12.185	-0.034	-0.034	0.000	0.000	0.000	0.000
125	D	130	THR	0	0.003	-0.004	12.633	-0.012	-0.012	0.000	0.000	0.000	0.000
126	D	131	LYS	1	0.893	0.934	9.281	-0.234	-0.234	0.000	0.000	0.000	0.000
127	D	132	PRO	0	0.064	0.022	5.586	-0.095	-0.095	0.000	0.000	0.000	0.000
128	D	133	LEU	0	0.026	0.012	8.913	-0.066	-0.066	0.000	0.000	0.000	0.000
129	D	134	GLU	-1	-0.808	-0.889	11.257	0.263	0.263	0.000	0.000	0.000	0.000
130	D	135	ILE	0	0.009	0.002	10.605	-0.045	-0.045	0.000	0.000	0.000	0.000
131	D	136	ALA	0	0.024	0.020	12.477	-0.046	-0.046	0.000	0.000	0.000	0.000
132	D	137	ASP	-1	-0.764	-0.860	14.312	0.296	0.296	0.000	0.000	0.000	0.000
133	D	138	ALA	0	-0.018	-0.005	16.879	-0.044	-0.044	0.000	0.000	0.000	0.000
134	D	139	MET	0	-0.002	0.004	15.374	-0.025	-0.025	0.000	0.000	0.000	0.000
135	D	140	GLU	-1	-0.816	-0.901	17.474	0.347	0.347	0.000	0.000	0.000	0.000
136	D	141	TRP	0	0.002	-0.006	20.103	-0.028	-0.028	0.000	0.000	0.000	0.000
137	D	142	MET	0	-0.036	-0.012	21.677	-0.019	-0.019	0.000	0.000	0.000	0.000
138	D	143	LEU	0	0.011	0.017	20.124	-0.019	-0.019	0.000	0.000	0.000	0.000
139	D	144	THR	0	-0.048	-0.037	23.992	-0.022	-0.022	0.000	0.000	0.000	0.000
140	D	145	PRO	0	-0.004	-0.005	26.522	-0.013	-0.013	0.000	0.000	0.000	0.000
141	D	146	LEU	0	0.013	0.007	25.718	-0.011	-0.011	0.000	0.000	0.000	0.000
142	D	147	LYS	1	0.898	0.942	28.457	-0.159	-0.159	0.000	0.000	0.000	0.000
143	D	148	LEU	0	-0.015	0.009	30.729	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	149	PHE	0	-0.012	0.003	31.267	-0.007	-0.007	0.000	0.000	0.000	0.000
145	D	150	LYS	1	0.968	0.973	32.580	-0.128	-0.128	0.000	0.000	0.000	0.000
146	D	151	VAL	0	-0.007	0.010	26.288	0.003	0.003	0.000	0.000	0.000	0.000
147	D	152	ASN	0	0.063	-0.009	26.762	0.016	0.016	0.000	0.000	0.000	0.000
148	D	153	VAL	0	0.055	0.040	24.125	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	154	GLY	0	0.000	0.003	23.151	0.023	0.023	0.000	0.000	0.000	0.000
150	D	155	MET	0	0.021	0.024	22.469	0.011	0.011	0.000	0.000	0.000	0.000
151	D	156	ILE	0	-0.002	0.003	20.044	0.021	0.021	0.000	0.000	0.000	0.000
152	D	157	SER	0	0.009	-0.037	18.757	0.042	0.042	0.000	0.000	0.000	0.000
153	D	158	LEU	0	-0.056	-0.012	17.524	0.042	0.042	0.000	0.000	0.000	0.000
154	D	159	VAL	0	0.025	0.009	16.960	0.038	0.038	0.000	0.000	0.000	0.000
155	D	160	ILE	0	0.004	0.004	13.902	0.084	0.084	0.000	0.000	0.000	0.000
156	D	161	SER	0	-0.041	-0.030	12.930	0.103	0.103	0.000	0.000	0.000	0.000
157	D	162	ILE	0	-0.021	-0.001	12.730	0.030	0.030	0.000	0.000	0.000	0.000
158	D	163	ALA	0	0.041	0.015	11.963	0.055	0.055	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.030	-0.018	7.490	0.215	0.215	0.000	0.000	0.000	0.000
160	D	165	ARG	1	0.887	0.941	7.343	-0.092	-0.092	0.000	0.000	0.000	0.000
161	D	166	PHE	0	0.008	0.002	8.425	-0.102	-0.102	0.000	0.000	0.000	0.000
162	D	167	VAL	0	0.038	0.029	5.283	-0.080	-0.080	0.000	0.000	0.000	0.000
163	D	168	PRO	0	-0.019	-0.012	3.199	-0.327	0.316	0.042	-0.137	-0.548	0.000
164	D	169	THR	0	0.045	0.020	4.400	-0.652	-0.605	-0.001	-0.007	-0.039	0.000
165	D	170	LEU	0	0.029	0.024	7.547	-0.164	-0.164	0.000	0.000	0.000	0.000
166	D	171	PHE	0	-0.018	0.016	3.690	-0.977	-0.075	0.057	-0.322	-0.637	-0.003
167	D	172	ASP	-1	-0.887	-0.954	5.251	-2.788	-2.788	0.000	0.000	0.000	0.000
168	D	173	GLN	0	-0.004	-0.009	7.119	-0.029	-0.029	0.000	0.000	0.000	0.000
169	D	174	THR	0	-0.009	-0.025	8.581	0.034	0.034	0.000	0.000	0.000	0.000
170	D	175	VAL	0	0.004	0.001	6.931	0.017	0.017	0.000	0.000	0.000	0.000
171	D	176	LYS	1	0.865	0.928	9.891	0.301	0.301	0.000	0.000	0.000	0.000
172	D	177	ILE	0	-0.005	0.006	12.802	0.041	0.041	0.000	0.000	0.000	0.000
173	D	178	MET	0	-0.024	-0.023	11.351	-0.019	-0.019	0.000	0.000	0.000	0.000
174	D	179	ASN	0	0.025	0.013	12.457	0.053	0.053	0.000	0.000	0.000	0.000
175	D	180	ALA	0	0.023	0.032	15.718	0.028	0.028	0.000	0.000	0.000	0.000
176	D	181	GLN	0	-0.005	-0.007	17.900	0.017	0.017	0.000	0.000	0.000	0.000
177	D	182	ARG	1	0.864	0.910	13.604	0.395	0.395	0.000	0.000	0.000	0.000
178	D	183	SER	0	-0.016	0.002	19.539	-0.008	-0.008	0.000	0.000	0.000	0.000
179	D	184	ARG	1	0.851	0.916	21.868	0.106	0.106	0.000	0.000	0.000	0.000
180	D	185	GLY	0	-0.019	0.008	23.152	0.018	0.018	0.000	0.000	0.000	0.000
181	D	186	ALA	0	0.011	-0.012	20.743	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	187	ASP	-1	-0.855	-0.910	21.276	-0.152	-0.152	0.000	0.000	0.000	0.000
183	D	188	PHE	0	-0.030	-0.031	17.449	0.015	0.015	0.000	0.000	0.000	0.000
184	D	189	ASN	0	-0.046	-0.027	20.391	0.005	0.005	0.000	0.000	0.000	0.000
185	D	190	ASP	-1	-0.780	-0.869	22.108	-0.055	-0.055	0.000	0.000	0.000	0.000
186	D	191	GLY	0	0.037	0.030	25.626	0.008	0.008	0.000	0.000	0.000	0.000
187	D	192	GLY	0	0.015	-0.014	26.525	0.004	0.004	0.000	0.000	0.000	0.000
188	D	193	LEU	0	0.011	0.010	26.335	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	194	VAL	0	0.028	0.003	27.067	0.003	0.003	0.000	0.000	0.000	0.000
190	D	195	LYS	1	0.882	0.960	27.818	0.040	0.040	0.000	0.000	0.000	0.000
191	D	196	ARG	1	0.837	0.887	22.575	0.056	0.056	0.000	0.000	0.000	0.000
192	D	197	ALA	0	0.037	0.027	22.472	0.001	0.001	0.000	0.000	0.000	0.000
193	D	198	LYS	1	0.956	0.972	22.739	0.017	0.017	0.000	0.000	0.000	0.000
194	D	199	SER	0	-0.002	-0.005	20.827	0.005	0.005	0.000	0.000	0.000	0.000
195	D	200	VAL	0	0.023	0.020	17.240	-0.013	-0.013	0.000	0.000	0.000	0.000
196	D	201	VAL	0	0.020	0.014	18.584	0.009	0.009	0.000	0.000	0.000	0.000
197	D	202	PRO	0	-0.032	-0.015	19.854	0.006	0.006	0.000	0.000	0.000	0.000
198	D	203	MET	0	0.041	0.024	12.429	-0.041	-0.041	0.000	0.000	0.000	0.000
199	D	204	LEU	0	0.010	0.008	16.137	0.018	0.018	0.000	0.000	0.000	0.000
200	D	205	VAL	0	0.030	0.016	17.382	0.023	0.023	0.000	0.000	0.000	0.000
201	D	206	PRO	0	-0.004	-0.011	17.169	0.010	0.010	0.000	0.000	0.000	0.000
202	D	207	LEU	0	0.017	0.022	11.730	0.004	0.004	0.000	0.000	0.000	0.000
203	D	208	PHE	0	-0.006	0.001	15.393	0.032	0.032	0.000	0.000	0.000	0.000
204	D	209	ILE	0	0.035	0.020	17.998	0.011	0.011	0.000	0.000	0.000	0.000
205	D	210	ASP	-1	-0.835	-0.903	13.854	0.075	0.075	0.000	0.000	0.000	0.000
206	D	211	SER	0	-0.068	-0.050	14.871	0.022	0.022	0.000	0.000	0.000	0.000
207	D	212	LEU	0	-0.029	-0.016	16.102	0.014	0.014	0.000	0.000	0.000	0.000
208	D	213	GLU	-1	-0.874	-0.930	19.069	0.055	0.055	0.000	0.000	0.000	0.000
209	D	214	VAL	0	-0.011	-0.011	14.160	0.003	0.003	0.000	0.000	0.000	0.000
210	D	215	ALA	0	-0.035	-0.015	17.466	0.011	0.011	0.000	0.000	0.000	0.000
211	D	216	LEU	0	0.023	0.037	19.368	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	217	ASP	-1	-0.860	-0.917	19.773	0.059	0.059	0.000	0.000	0.000	0.000
213	D	218	LEU	0	-0.088	-0.048	16.394	0.002	0.002	0.000	0.000	0.000	0.000
214	D	219	SER	0	-0.029	-0.040	20.009	-0.006	-0.006	0.000	0.000	0.000	0.000
215	D	220	THR	0	0.072	0.028	23.166	-0.008	-0.008	0.000	0.000	0.000	0.000
216	D	221	ALA	0	-0.017	0.001	21.456	-0.009	-0.009	0.000	0.000	0.000	0.000
217	D	222	MET	0	-0.107	-0.060	21.014	0.006	0.006	0.000	0.000	0.000	0.000
218	D	223	GLU	-1	-0.912	-0.956	23.763	0.106	0.106	0.000	0.000	0.000	0.000
219	D	224	SER	0	-0.012	-0.014	26.617	-0.010	-0.010	0.000	0.000	0.000	0.000
220	D	225	ARG	1	0.849	0.935	21.782	-0.109	-0.109	0.000	0.000	0.000	0.000
221	D	226	GLY	0	0.007	0.014	26.803	0.001	0.001	0.000	0.000	0.000	0.000
222	D	227	TYR	0	-0.013	-0.020	23.223	0.008	0.008	0.000	0.000	0.000	0.000
223	D	228	LYS	1	0.921	0.949	27.373	-0.095	-0.095	0.000	0.000	0.000	0.000
224	D	229	GLY	0	0.054	0.035	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	230	SER	0	-0.098	-0.046	26.395	0.009	0.009	0.000	0.000	0.000	0.000
226	D	231	GLU	-1	-0.817	-0.922	27.463	0.136	0.136	0.000	0.000	0.000	0.000
227	D	232	GLY	0	0.024	0.011	30.463	-0.005	-0.005	0.000	0.000	0.000	0.000
228	D	233	ARG	1	0.830	0.934	23.831	-0.168	-0.168	0.000	0.000	0.000	0.000
229	D	234	THR	0	-0.016	-0.012	27.102	0.009	0.009	0.000	0.000	0.000	0.000
230	D	235	ARG	1	0.827	0.888	18.977	-0.254	-0.254	0.000	0.000	0.000	0.000
231	D	236	TYR	0	0.008	0.016	20.593	-0.008	-0.008	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.891	0.930	15.215	-0.370	-0.370	0.000	0.000	0.000	0.000
233	D	238	ILE	0	0.014	0.006	20.113	0.014	0.014	0.000	0.000	0.000	0.000
234	D	239	LEU	0	-0.017	-0.007	17.935	0.011	0.011	0.000	0.000	0.000	0.000
235	D	240	GLU	-1	-0.861	-0.929	21.919	0.158	0.158	0.000	0.000	0.000	0.000
236	D	241	TRP	0	-0.005	-0.007	24.856	0.007	0.007	0.000	0.000	0.000	0.000
237	D	242	SER	0	0.006	0.020	24.959	-0.015	-0.015	0.000	0.000	0.000	0.000
238	D	243	LYS	1	0.979	0.976	27.062	-0.059	-0.059	0.000	0.000	0.000	0.000
239	D	244	VAL	0	0.001	0.000	25.363	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	245	ASP	-1	-0.769	-0.905	24.871	0.136	0.136	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.001	-0.003	27.522	0.001	0.001	0.000	0.000	0.000	0.000
242	D	247	ILE	0	0.003	0.008	27.665	-0.003	-0.003	0.000	0.000	0.000	0.000
243	D	248	PRO	0	-0.008	0.003	25.061	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	249	VAL	0	0.049	0.033	27.335	0.000	0.000	0.000	0.000	0.000	0.000
245	D	250	ALA	0	0.032	0.015	30.465	-0.003	-0.003	0.000	0.000	0.000	0.000
246	D	251	TYR	0	-0.018	-0.011	26.409	-0.007	-0.007	0.000	0.000	0.000	0.000
247	D	252	CYS	0	-0.029	-0.018	28.237	0.000	0.000	0.000	0.000	0.000	0.000
248	D	253	LEU	0	0.029	0.007	30.851	-0.003	-0.003	0.000	0.000	0.000	0.000
249	D	254	LEU	0	0.011	0.018	34.288	-0.004	-0.004	0.000	0.000	0.000	0.000
250	D	255	LEU	0	0.002	0.007	29.279	-0.003	-0.003	0.000	0.000	0.000	0.000
251	D	256	THR	0	-0.064	-0.046	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
252	D	257	ILE	0	0.017	0.011	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
253	D	258	LEU	0	0.022	-0.003	36.654	-0.003	-0.003	0.000	0.000	0.000	0.000
254	D	259	MET	0	-0.029	0.005	34.045	-0.004	-0.004	0.000	0.000	0.000	0.000
255	D	260	ILE	0	0.015	0.001	37.239	-0.002	-0.002	0.000	0.000	0.000	0.000
256	D	261	THR	0	0.005	0.004	39.997	-0.002	-0.002	0.000	0.000	0.000	0.000
257	D	262	THR	0	-0.052	0.007	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
258	D	263	ARG	1	0.861	0.922	38.737	-0.060	-0.060	0.000	0.000	0.000	0.000
259	D	264	LYN	0	0.011	0.031	40.999	0.000	0.000	0.000	0.000	0.000	0.000

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