FMO DATABASE

FMODB ID: 1NZ2Z

Calculation Name: 3MCA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MCA

Chain ID: B

ChEMBL ID:

UniProt ID: Q9USL5

Base Structure: X-ray

Registration Date: 2023-09-24

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5476223.283879
FMO2-HF: Nuclear repulsion	5335629.801721
FMO2-HF: Total energy	-140593.482158
FMO2-MP2: Total energy	-141004.749946

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(B:8:ILE)

Summations of interaction energy for fragment #1(B:8: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.
-2.362	1.19	4.183	-2.408	-5.326	-0.012

Interaction energy analysis for fragmet #1(B:8:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.019

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	B	10	LYS	1	0.886	0.943	3.880	1.983	3.234	-0.012	-0.595	-0.644	0.002
4	B	11	ASN	0	-0.016	0.007	6.566	-0.120	-0.120	0.000	0.000	0.000	0.000
5	B	12	GLY	0	-0.026	-0.017	10.356	-0.031	-0.031	0.000	0.000	0.000	0.000
6	B	13	SER	0	-0.024	-0.045	8.604	0.207	0.207	0.000	0.000	0.000	0.000
7	B	14	GLY	0	-0.047	-0.024	5.252	0.076	0.076	0.000	0.000	0.000	0.000
8	B	15	TRP	0	-0.039	-0.012	3.623	0.614	1.194	0.006	-0.089	-0.497	0.000
9	B	16	ILE	0	0.007	0.006	2.309	-4.394	-2.854	4.188	-1.703	-4.024	-0.014
10	B	17	THR	0	-0.002	-0.015	3.945	0.135	0.316	0.001	-0.021	-0.161	0.000
11	B	18	MET	0	-0.029	-0.002	5.493	0.095	0.095	0.000	0.000	0.000	0.000
12	B	19	CYS	0	-0.012	0.004	8.061	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	20	PRO	0	-0.023	0.012	11.651	0.028	0.028	0.000	0.000	0.000	0.000
14	B	21	GLU	-1	-0.921	-0.966	13.894	-0.041	-0.041	0.000	0.000	0.000	0.000
15	B	22	GLU	-1	-0.755	-0.903	16.264	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	23	PRO	0	-0.036	-0.016	17.908	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	24	GLU	-1	-0.735	-0.857	17.692	-0.061	-0.061	0.000	0.000	0.000	0.000
18	B	25	ASP	-1	-0.768	-0.883	12.877	-0.143	-0.143	0.000	0.000	0.000	0.000
19	B	26	MET	0	-0.026	0.005	14.795	-0.040	-0.040	0.000	0.000	0.000	0.000
20	B	27	TRP	0	0.011	0.011	17.288	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	28	HIS	0	0.009	0.008	13.447	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	29	LEU	0	0.011	-0.001	12.502	-0.025	-0.025	0.000	0.000	0.000	0.000
23	B	30	TYR	0	-0.041	-0.022	14.161	-0.022	-0.022	0.000	0.000	0.000	0.000
24	B	31	ASN	0	-0.037	-0.022	16.292	0.007	0.007	0.000	0.000	0.000	0.000
25	B	32	ILE	0	-0.018	0.011	9.986	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	33	LEU	0	-0.031	-0.007	13.179	-0.044	-0.044	0.000	0.000	0.000	0.000
27	B	34	GLN	0	0.025	0.023	13.642	0.010	0.010	0.000	0.000	0.000	0.000
28	B	35	VAL	0	0.019	0.015	16.934	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	36	GLY	0	-0.026	-0.014	18.477	0.000	0.000	0.000	0.000	0.000	0.000
30	B	37	ASP	-1	-0.744	-0.875	12.604	-0.562	-0.562	0.000	0.000	0.000	0.000
31	B	38	GLN	0	0.000	0.001	13.321	0.018	0.018	0.000	0.000	0.000	0.000
32	B	39	LEU	0	0.023	0.012	12.296	-0.092	-0.092	0.000	0.000	0.000	0.000
33	B	40	LYS	1	0.849	0.926	12.478	0.409	0.409	0.000	0.000	0.000	0.000
34	B	41	ALA	0	0.077	0.024	12.716	-0.043	-0.043	0.000	0.000	0.000	0.000
35	B	42	SER	0	-0.075	-0.021	15.175	0.017	0.017	0.000	0.000	0.000	0.000
36	B	43	THR	0	-0.008	-0.008	18.759	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	44	VAL	0	-0.071	-0.038	22.118	0.007	0.007	0.000	0.000	0.000	0.000
38	B	45	ARG	0	-0.018	0.005	24.283	0.016	0.016	0.000	0.000	0.000	0.000
39	B	66	ARG	1	0.828	0.895	14.539	0.399	0.399	0.000	0.000	0.000	0.000
40	B	67	ILE	0	-0.032	-0.020	16.897	0.028	0.028	0.000	0.000	0.000	0.000
41	B	68	LEU	0	-0.017	-0.018	17.042	-0.048	-0.048	0.000	0.000	0.000	0.000
42	B	69	VAL	0	0.004	0.007	16.173	0.020	0.020	0.000	0.000	0.000	0.000
43	B	70	GLU	-1	-0.800	-0.865	19.110	-0.165	-0.165	0.000	0.000	0.000	0.000
44	B	71	ASN	0	-0.042	-0.022	22.368	0.020	0.020	0.000	0.000	0.000	0.000
45	B	72	MET	0	-0.003	-0.003	18.742	-0.020	-0.020	0.000	0.000	0.000	0.000
46	B	73	ASP	-1	-0.895	-0.935	22.031	-0.113	-0.113	0.000	0.000	0.000	0.000
47	B	74	PHE	0	-0.006	-0.023	21.354	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	75	ASP	-1	-0.827	-0.896	23.897	-0.072	-0.072	0.000	0.000	0.000	0.000
49	B	76	THR	0	0.026	0.010	25.318	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	77	LYS	1	0.780	0.896	27.293	0.055	0.055	0.000	0.000	0.000	0.000
51	B	78	ALA	0	-0.066	-0.058	24.455	0.007	0.007	0.000	0.000	0.000	0.000
52	B	79	ALA	0	-0.044	-0.015	23.637	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	80	GLN	0	-0.004	0.003	23.247	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	81	LEU	0	0.023	0.006	17.235	0.002	0.002	0.000	0.000	0.000	0.000
55	B	82	HIS	0	-0.032	-0.003	20.684	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	83	ILE	0	-0.003	-0.010	16.823	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	84	LYN	0	0.004	0.007	20.962	0.002	0.002	0.000	0.000	0.000	0.000
58	B	85	GLY	0	0.004	0.014	21.713	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	86	ARG	1	0.820	0.896	22.764	0.162	0.162	0.000	0.000	0.000	0.000
60	B	87	THR	0	0.009	-0.027	21.347	-0.027	-0.027	0.000	0.000	0.000	0.000
61	B	88	THR	0	-0.038	-0.037	17.708	0.004	0.004	0.000	0.000	0.000	0.000
62	B	89	GLU	-1	-0.850	-0.914	15.664	-0.374	-0.374	0.000	0.000	0.000	0.000
63	B	90	TYR	0	-0.007	-0.008	16.332	0.016	0.016	0.000	0.000	0.000	0.000
64	B	91	HIS	-1	-0.870	-0.934	22.297	-0.140	-0.140	0.000	0.000	0.000	0.000
65	B	92	PRO	0	-0.056	-0.018	23.869	0.010	0.010	0.000	0.000	0.000	0.000
66	B	93	GLU	-1	-0.926	-0.971	26.323	-0.097	-0.097	0.000	0.000	0.000	0.000
67	B	94	VAL	0	-0.049	-0.022	22.563	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	95	LYN	0	-0.030	-0.010	25.919	0.002	0.002	0.000	0.000	0.000	0.000
69	B	96	MET	0	-0.029	0.023	22.809	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	97	GLY	0	-0.034	-0.021	25.811	0.010	0.010	0.000	0.000	0.000	0.000
71	B	98	SER	-1	-0.804	-0.893	27.465	-0.125	-0.125	0.000	0.000	0.000	0.000
72	B	99	TYR	0	-0.129	-0.103	25.945	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	100	HIS	-1	-0.767	-0.873	21.649	-0.159	-0.159	0.000	0.000	0.000	0.000
74	B	101	THR	0	-0.064	-0.070	23.009	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	102	LEU	0	-0.021	-0.019	17.142	0.003	0.003	0.000	0.000	0.000	0.000
76	B	103	ASP	-1	-0.887	-0.923	19.920	-0.143	-0.143	0.000	0.000	0.000	0.000
77	B	104	LEU	0	0.028	0.026	15.418	0.006	0.006	0.000	0.000	0.000	0.000
78	B	105	GLU	-1	-0.845	-0.913	18.033	-0.121	-0.121	0.000	0.000	0.000	0.000
79	B	106	LEU	0	-0.016	-0.008	17.099	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	107	HIS	0	0.017	0.003	16.094	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	108	ARG	1	0.793	0.885	15.071	0.128	0.128	0.000	0.000	0.000	0.000
82	B	109	ASN	0	-0.053	-0.025	10.015	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	110	PHE	0	0.056	0.019	10.428	0.015	0.015	0.000	0.000	0.000	0.000
84	B	111	THR	0	-0.053	-0.025	7.732	-0.050	-0.050	0.000	0.000	0.000	0.000
85	B	112	LEU	0	0.016	0.002	7.705	0.112	0.112	0.000	0.000	0.000	0.000
86	B	113	TYR	0	-0.069	-0.033	8.364	-0.193	-0.193	0.000	0.000	0.000	0.000
87	B	114	LYS	1	0.880	0.935	9.621	0.433	0.433	0.000	0.000	0.000	0.000
88	B	115	ASN	0	-0.047	-0.015	10.711	0.113	0.113	0.000	0.000	0.000	0.000
89	B	116	GLU	-1	-0.852	-0.897	11.696	-0.202	-0.202	0.000	0.000	0.000	0.000
90	B	117	TRP	0	0.043	0.016	6.578	-0.070	-0.070	0.000	0.000	0.000	0.000
91	B	118	ASP	-1	-0.815	-0.890	10.111	-0.143	-0.143	0.000	0.000	0.000	0.000
92	B	119	ALA	0	0.031	0.016	10.859	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	120	PHE	0	0.080	0.045	11.627	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	121	ALA	0	-0.048	-0.010	10.292	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	122	LEU	0	-0.018	-0.014	5.629	-0.071	-0.071	0.000	0.000	0.000	0.000
96	B	123	ASP	-1	-0.848	-0.926	8.267	-0.053	-0.053	0.000	0.000	0.000	0.000
97	B	124	ARG	1	0.856	0.901	10.482	0.206	0.206	0.000	0.000	0.000	0.000
98	B	125	VAL	0	-0.051	-0.033	5.347	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	126	ASP	-1	-0.946	-0.963	6.032	0.104	0.104	0.000	0.000	0.000	0.000
100	B	127	ALA	0	-0.025	-0.003	7.625	0.061	0.061	0.000	0.000	0.000	0.000
101	B	128	ALA	0	-0.084	-0.032	11.066	0.032	0.032	0.000	0.000	0.000	0.000
102	B	129	CYS	0	-0.044	-0.022	9.499	-0.022	-0.022	0.000	0.000	0.000	0.000
103	B	130	ASN	0	-0.005	0.011	8.594	-0.045	-0.045	0.000	0.000	0.000	0.000
104	B	131	PRO	0	0.052	0.023	11.314	0.009	0.009	0.000	0.000	0.000	0.000
105	B	132	SER	0	-0.036	-0.030	15.026	0.020	0.020	0.000	0.000	0.000	0.000
106	B	133	ARG	1	0.790	0.893	18.333	0.008	0.008	0.000	0.000	0.000	0.000
107	B	134	ASN	0	0.027	0.008	19.076	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	135	ALA	0	-0.066	-0.039	21.767	0.003	0.003	0.000	0.000	0.000	0.000
109	B	136	GLU	-1	-0.909	-0.965	24.902	-0.028	-0.028	0.000	0.000	0.000	0.000
110	B	137	ILE	0	-0.039	-0.015	26.940	0.006	0.006	0.000	0.000	0.000	0.000
111	B	138	GLY	0	0.044	0.028	30.393	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	139	ALA	0	-0.020	-0.015	33.251	0.003	0.003	0.000	0.000	0.000	0.000
113	B	140	VAL	0	-0.007	-0.004	35.530	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	141	VAL	0	0.047	0.043	37.846	0.002	0.002	0.000	0.000	0.000	0.000
115	B	142	LEU	0	-0.050	-0.037	40.585	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	143	ASP	-1	-0.777	-0.928	44.170	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	144	GLU	-1	-0.936	-0.939	47.566	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	145	GLY	0	0.000	-0.005	49.681	0.000	0.000	0.000	0.000	0.000	0.000
119	B	146	LEU	0	-0.014	0.015	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	147	ALA	0	-0.006	-0.009	42.099	0.002	0.002	0.000	0.000	0.000	0.000
121	B	148	ASN	0	0.013	-0.001	37.672	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	149	ILE	0	-0.015	0.011	36.206	0.002	0.002	0.000	0.000	0.000	0.000
123	B	150	CYS	0	-0.008	-0.016	32.675	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	151	LEU	0	-0.013	0.003	28.948	0.004	0.004	0.000	0.000	0.000	0.000
125	B	152	ILE	0	-0.038	-0.017	27.568	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	153	THR	0	-0.007	-0.033	22.313	0.005	0.005	0.000	0.000	0.000	0.000
127	B	154	ASP	-1	-0.773	-0.891	20.734	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	155	TYR	0	0.053	0.020	16.676	0.006	0.006	0.000	0.000	0.000	0.000
129	B	156	MET	0	-0.001	0.040	21.680	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	157	THR	0	-0.008	0.004	24.194	0.009	0.009	0.000	0.000	0.000	0.000
131	B	158	ILE	0	0.027	0.024	25.121	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	159	LEU	0	-0.004	-0.001	29.268	0.005	0.005	0.000	0.000	0.000	0.000
133	B	160	ARG	1	0.845	0.917	28.721	0.041	0.041	0.000	0.000	0.000	0.000
134	B	161	GLN	0	-0.026	-0.041	33.641	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	162	ARG	1	0.913	0.978	37.360	0.036	0.036	0.000	0.000	0.000	0.000
136	B	163	ILE	0	-0.043	-0.015	39.977	0.000	0.000	0.000	0.000	0.000	0.000
137	B	164	ASP	-1	-0.853	-0.946	43.443	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	165	GLN	0	-0.069	-0.044	46.211	0.001	0.001	0.000	0.000	0.000	0.000
139	B	166	VAL	0	0.012	0.002	49.851	0.001	0.001	0.000	0.000	0.000	0.000
140	B	167	ILE	0	0.023	0.027	51.922	0.000	0.000	0.000	0.000	0.000	0.000
141	B	168	PRO	0	-0.053	-0.016	55.105	0.000	0.000	0.000	0.000	0.000	0.000
142	B	169	ARG	1	1.015	0.997	58.021	0.015	0.015	0.000	0.000	0.000	0.000
143	B	170	LYS	1	0.948	0.991	59.379	0.010	0.010	0.000	0.000	0.000	0.000
144	B	171	ARG	1	0.868	0.935	62.993	0.012	0.012	0.000	0.000	0.000	0.000
145	B	172	ARG	1	0.947	0.953	66.674	0.009	0.009	0.000	0.000	0.000	0.000
146	B	173	GLY	0	0.035	0.019	69.280	0.000	0.000	0.000	0.000	0.000	0.000
147	B	174	ASP	-1	-0.803	-0.888	65.758	-0.011	-0.011	0.000	0.000	0.000	0.000
148	B	175	SER	0	-0.003	0.002	62.916	0.000	0.000	0.000	0.000	0.000	0.000
149	B	176	SER	0	0.010	-0.007	62.304	0.000	0.000	0.000	0.000	0.000	0.000
150	B	177	ALA	0	-0.020	-0.008	61.542	0.000	0.000	0.000	0.000	0.000	0.000
151	B	178	TYR	0	-0.039	-0.060	56.439	0.000	0.000	0.000	0.000	0.000	0.000
152	B	179	GLN	0	-0.007	-0.014	57.202	0.000	0.000	0.000	0.000	0.000	0.000
153	B	180	LYS	1	0.869	0.933	57.247	0.012	0.012	0.000	0.000	0.000	0.000
154	B	181	GLY	0	-0.016	-0.004	54.954	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	182	LEU	0	0.021	0.005	52.526	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	183	ASP	-1	-0.815	-0.906	52.545	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	184	LYS	1	0.930	0.974	51.191	0.018	0.018	0.000	0.000	0.000	0.000
158	B	185	PHE	0	0.018	0.029	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	186	TYR	0	0.025	-0.003	47.737	0.000	0.000	0.000	0.000	0.000	0.000
160	B	187	ASP	-1	-0.817	-0.879	47.469	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	188	SER	0	-0.010	-0.011	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	189	VAL	0	-0.013	-0.010	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	190	PHE	0	-0.011	0.003	42.315	0.000	0.000	0.000	0.000	0.000	0.000
164	B	191	GLN	0	-0.020	-0.034	42.612	0.000	0.000	0.000	0.000	0.000	0.000
165	B	192	SER	0	-0.009	0.019	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	193	ILE	0	0.044	0.011	37.914	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	194	ASN	0	-0.055	-0.032	37.808	0.001	0.001	0.000	0.000	0.000	0.000
168	B	195	SER	0	-0.064	-0.034	37.665	0.000	0.000	0.000	0.000	0.000	0.000
169	B	196	GLU	-1	-0.792	-0.877	33.830	-0.043	-0.043	0.000	0.000	0.000	0.000
170	B	197	PHE	0	-0.012	-0.012	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	198	ASP	-1	-0.775	-0.875	30.160	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	199	PHE	0	0.018	-0.018	32.022	0.002	0.002	0.000	0.000	0.000	0.000
173	B	200	ASP	-1	-0.867	-0.898	32.276	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	201	LYS	1	0.890	0.936	25.755	0.029	0.029	0.000	0.000	0.000	0.000
175	B	202	LEU	0	0.001	0.033	28.786	0.003	0.003	0.000	0.000	0.000	0.000
176	B	203	LYS	1	0.985	0.995	26.610	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	204	VAL	0	-0.043	-0.032	31.548	0.003	0.003	0.000	0.000	0.000	0.000
178	B	205	VAL	0	0.015	0.019	33.586	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	206	ILE	0	0.020	0.007	34.679	0.002	0.002	0.000	0.000	0.000	0.000
180	B	207	LEU	0	-0.024	-0.009	38.100	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	208	ALA	0	0.049	0.017	41.056	0.002	0.002	0.000	0.000	0.000	0.000
182	B	209	SER	0	-0.014	-0.001	42.799	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	210	PRO	0	0.042	0.059	45.804	0.002	0.002	0.000	0.000	0.000	0.000
184	B	211	GLY	0	0.022	0.008	48.569	0.001	0.001	0.000	0.000	0.000	0.000
185	B	212	PHE	0	-0.020	-0.030	50.341	0.001	0.001	0.000	0.000	0.000	0.000
186	B	213	VAL	0	0.014	0.013	47.645	0.001	0.001	0.000	0.000	0.000	0.000
187	B	214	ALA	0	0.076	0.046	44.841	0.000	0.000	0.000	0.000	0.000	0.000
188	B	215	ARG	1	0.898	0.939	46.499	0.006	0.006	0.000	0.000	0.000	0.000
189	B	216	GLY	0	0.006	0.000	49.076	0.001	0.001	0.000	0.000	0.000	0.000
190	B	217	LEU	0	0.016	0.013	43.675	0.000	0.000	0.000	0.000	0.000	0.000
191	B	218	TYR	0	0.019	0.015	43.767	0.000	0.000	0.000	0.000	0.000	0.000
192	B	219	ASP	-1	-0.910	-0.935	46.817	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	220	TYR	0	-0.024	-0.040	48.130	0.001	0.001	0.000	0.000	0.000	0.000
194	B	221	ILE	0	0.007	0.002	42.809	0.000	0.000	0.000	0.000	0.000	0.000
195	B	222	PHE	0	0.004	-0.008	42.541	0.000	0.000	0.000	0.000	0.000	0.000
196	B	223	SER	0	-0.028	-0.026	47.699	0.001	0.001	0.000	0.000	0.000	0.000
197	B	224	MET	0	-0.027	-0.018	48.594	0.000	0.000	0.000	0.000	0.000	0.000
198	B	225	ALA	0	-0.030	-0.014	45.171	0.000	0.000	0.000	0.000	0.000	0.000
199	B	226	VAL	0	-0.014	0.001	47.100	0.001	0.001	0.000	0.000	0.000	0.000
200	B	227	LYS	1	0.890	0.950	50.013	0.008	0.008	0.000	0.000	0.000	0.000
201	B	228	LEU	0	-0.020	-0.006	48.482	0.000	0.000	0.000	0.000	0.000	0.000
202	B	229	ASP	-1	-0.789	-0.874	47.802	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	230	LEU	0	0.017	0.011	43.396	0.000	0.000	0.000	0.000	0.000	0.000
204	B	231	LYS	1	0.813	0.872	41.685	0.004	0.004	0.000	0.000	0.000	0.000
205	B	232	GLN	0	0.014	-0.010	36.193	0.001	0.001	0.000	0.000	0.000	0.000
206	B	233	ILE	0	0.025	0.034	39.172	0.001	0.001	0.000	0.000	0.000	0.000
207	B	234	VAL	0	-0.025	-0.012	41.243	0.001	0.001	0.000	0.000	0.000	0.000
208	B	235	LYS	1	0.918	0.956	39.024	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	236	SER	0	0.025	0.010	37.598	0.002	0.002	0.000	0.000	0.000	0.000
210	B	237	LYS	1	0.860	0.946	39.339	0.001	0.001	0.000	0.000	0.000	0.000
211	B	238	ASN	0	-0.012	-0.016	40.184	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	239	LYS	1	0.788	0.886	32.837	0.002	0.002	0.000	0.000	0.000	0.000
213	B	240	PHE	0	-0.003	-0.008	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	241	VAL	0	0.001	0.015	38.392	0.002	0.002	0.000	0.000	0.000	0.000
215	B	242	ILE	0	-0.046	-0.024	41.031	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	243	LEU	0	0.007	0.010	39.183	0.001	0.001	0.000	0.000	0.000	0.000
217	B	244	HIS	0	-0.059	-0.035	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	245	SER	0	0.014	-0.026	42.274	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	246	SER	0	-0.004	-0.044	44.148	0.000	0.000	0.000	0.000	0.000	0.000
220	B	247	THR	0	-0.084	-0.039	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	248	GLY	0	0.037	0.018	43.253	0.000	0.000	0.000	0.000	0.000	0.000
222	B	249	HIS	0	-0.015	-0.008	40.995	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	250	ILE	0	0.033	0.010	33.482	0.001	0.001	0.000	0.000	0.000	0.000
224	B	251	HIS	0	0.091	0.045	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	252	SER	0	-0.020	-0.016	37.233	0.001	0.001	0.000	0.000	0.000	0.000
226	B	253	LEU	0	-0.020	-0.011	32.677	0.002	0.002	0.000	0.000	0.000	0.000
227	B	254	ASN	0	0.004	-0.008	33.447	0.002	0.002	0.000	0.000	0.000	0.000
228	B	255	GLU	-1	-0.844	-0.849	35.623	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	256	ILE	0	-0.024	-0.027	37.486	0.003	0.003	0.000	0.000	0.000	0.000
230	B	257	LEU	0	0.036	0.029	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	258	LYS	1	0.889	0.948	34.722	0.008	0.008	0.000	0.000	0.000	0.000
232	B	259	ASP	-1	-0.860	-0.939	36.115	0.000	0.000	0.000	0.000	0.000	0.000
233	B	260	PRO	0	0.062	0.018	38.186	0.001	0.001	0.000	0.000	0.000	0.000
234	B	261	ALA	0	-0.068	-0.027	39.556	0.002	0.002	0.000	0.000	0.000	0.000
235	B	262	VAL	0	-0.052	-0.039	35.167	0.000	0.000	0.000	0.000	0.000	0.000
236	B	263	GLU	-1	-0.801	-0.877	33.849	0.012	0.012	0.000	0.000	0.000	0.000
237	B	264	SER	0	-0.023	-0.021	33.543	0.001	0.001	0.000	0.000	0.000	0.000
238	B	265	LYS	1	0.836	0.919	33.061	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	266	LEU	0	-0.026	-0.015	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	267	ALA	0	0.023	0.019	29.262	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	268	ASP	-1	-0.899	-0.937	25.419	0.031	0.031	0.000	0.000	0.000	0.000
242	B	269	THR	0	-0.076	-0.029	24.504	0.000	0.000	0.000	0.000	0.000	0.000
243	B	270	LYS	1	0.940	0.945	18.290	0.001	0.001	0.000	0.000	0.000	0.000
244	B	271	TYR	0	0.021	0.025	24.027	0.000	0.000	0.000	0.000	0.000	0.000
245	B	272	VAL	0	-0.010	-0.016	27.096	0.000	0.000	0.000	0.000	0.000	0.000
246	B	273	GLN	0	-0.010	-0.002	22.823	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	274	GLU	-1	-0.742	-0.848	24.357	-0.036	-0.036	0.000	0.000	0.000	0.000
248	B	275	ILE	0	-0.023	0.000	27.858	0.001	0.001	0.000	0.000	0.000	0.000
249	B	276	ARG	1	0.762	0.874	29.486	-0.012	-0.012	0.000	0.000	0.000	0.000
250	B	277	VAL	0	0.023	0.025	27.550	0.001	0.001	0.000	0.000	0.000	0.000
251	B	278	LEU	0	0.001	0.008	30.846	0.000	0.000	0.000	0.000	0.000	0.000
252	B	279	ASN	0	-0.076	-0.054	32.696	0.000	0.000	0.000	0.000	0.000	0.000
253	B	280	LYS	1	0.836	0.918	33.201	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	281	PHE	0	0.061	0.017	33.409	0.001	0.001	0.000	0.000	0.000	0.000
255	B	282	TYR	0	-0.026	-0.019	35.363	0.000	0.000	0.000	0.000	0.000	0.000
256	B	283	ASP	-1	-0.868	-0.928	38.389	0.002	0.002	0.000	0.000	0.000	0.000
257	B	284	VAL	0	-0.026	-0.016	37.509	0.001	0.001	0.000	0.000	0.000	0.000
258	B	285	MET	0	0.013	0.012	38.624	0.000	0.000	0.000	0.000	0.000	0.000
259	B	286	ASN	0	-0.106	-0.040	40.975	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	287	GLU	-1	-0.973	-0.959	42.428	0.007	0.007	0.000	0.000	0.000	0.000
261	B	288	ASP	-1	-0.801	-0.908	43.119	0.000	0.000	0.000	0.000	0.000	0.000
262	B	289	ASP	-1	-0.862	-0.924	42.054	-0.007	-0.007	0.000	0.000	0.000	0.000
263	B	290	ARG	1	0.775	0.856	40.985	0.001	0.001	0.000	0.000	0.000	0.000
264	B	291	LYS	1	0.830	0.910	39.113	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	292	ALA	0	-0.028	-0.020	36.593	0.001	0.001	0.000	0.000	0.000	0.000
266	B	293	TRP	0	0.068	0.046	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	294	TYR	0	-0.022	-0.030	33.358	0.001	0.001	0.000	0.000	0.000	0.000
268	B	295	GLY	0	0.086	0.063	32.673	0.000	0.000	0.000	0.000	0.000	0.000
269	B	296	PRO	0	-0.045	-0.046	30.519	0.002	0.002	0.000	0.000	0.000	0.000
270	B	297	ASN	0	-0.011	-0.030	31.486	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	298	HIS	0	0.049	0.043	34.044	0.004	0.004	0.000	0.000	0.000	0.000
272	B	299	VAL	0	0.009	-0.002	28.771	0.004	0.004	0.000	0.000	0.000	0.000
273	B	300	LEU	0	-0.069	-0.030	27.945	0.002	0.002	0.000	0.000	0.000	0.000
274	B	301	LYS	1	0.837	0.901	31.068	0.021	0.021	0.000	0.000	0.000	0.000
275	B	302	ALA	0	-0.031	-0.012	32.519	0.003	0.003	0.000	0.000	0.000	0.000
276	B	303	PHE	0	-0.057	-0.032	25.681	0.003	0.003	0.000	0.000	0.000	0.000
277	B	304	GLU	-1	-0.950	-0.978	30.784	-0.018	-0.018	0.000	0.000	0.000	0.000
278	B	305	LEU	0	-0.042	-0.004	33.179	0.003	0.003	0.000	0.000	0.000	0.000
279	B	306	GLY	0	-0.037	-0.021	33.235	0.001	0.001	0.000	0.000	0.000	0.000
280	B	307	ALA	0	0.010	0.003	34.533	0.003	0.003	0.000	0.000	0.000	0.000
281	B	308	ILE	0	0.045	0.039	28.438	0.000	0.000	0.000	0.000	0.000	0.000
282	B	309	GLY	0	0.049	-0.019	30.388	0.004	0.004	0.000	0.000	0.000	0.000
283	B	310	GLU	-1	-0.929	-0.945	27.958	0.017	0.017	0.000	0.000	0.000	0.000
284	B	311	LEU	0	-0.052	-0.015	28.741	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	312	LEU	0	0.032	0.033	24.601	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	313	ILE	0	-0.011	0.003	25.986	0.001	0.001	0.000	0.000	0.000	0.000
287	B	314	SER	0	0.064	0.016	23.186	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	315	ASP	-1	-0.728	-0.829	23.923	-0.068	-0.068	0.000	0.000	0.000	0.000
289	B	316	SER	0	-0.069	-0.049	19.878	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	317	LEU	0	-0.028	-0.018	20.845	-0.017	-0.017	0.000	0.000	0.000	0.000
291	B	318	PHE	0	-0.024	0.005	22.290	-0.008	-0.008	0.000	0.000	0.000	0.000
292	B	319	ARG	1	0.842	0.908	19.050	0.113	0.113	0.000	0.000	0.000	0.000
293	B	320	SER	0	-0.034	-0.016	20.175	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	321	SER	0	0.013	-0.002	20.846	-0.012	-0.012	0.000	0.000	0.000	0.000
295	B	322	ASP	-1	-0.815	-0.908	22.253	-0.126	-0.126	0.000	0.000	0.000	0.000
296	B	323	ILE	0	0.065	0.018	18.616	0.002	0.002	0.000	0.000	0.000	0.000
297	B	324	ALA	0	-0.024	-0.008	21.642	0.005	0.005	0.000	0.000	0.000	0.000
298	B	325	THR	0	-0.026	-0.031	24.194	0.012	0.012	0.000	0.000	0.000	0.000
299	B	326	ARG	1	0.866	0.940	14.429	0.238	0.238	0.000	0.000	0.000	0.000
300	B	327	LYS	1	0.846	0.889	17.542	0.176	0.176	0.000	0.000	0.000	0.000
301	B	328	LYS	1	0.899	0.974	20.457	0.082	0.082	0.000	0.000	0.000	0.000
302	B	329	TRP	0	0.073	0.039	21.787	0.013	0.013	0.000	0.000	0.000	0.000
303	B	330	VAL	0	-0.015	0.000	15.918	0.009	0.009	0.000	0.000	0.000	0.000
304	B	331	SER	0	-0.040	-0.036	18.986	0.015	0.015	0.000	0.000	0.000	0.000
305	B	332	LEU	0	-0.034	0.003	21.023	0.012	0.012	0.000	0.000	0.000	0.000
306	B	333	VAL	0	0.002	-0.005	18.351	0.010	0.010	0.000	0.000	0.000	0.000
307	B	334	GLU	-1	-0.796	-0.920	15.462	0.027	0.027	0.000	0.000	0.000	0.000
308	B	335	GLY	0	0.040	0.020	19.458	0.015	0.015	0.000	0.000	0.000	0.000
309	B	336	VAL	0	-0.045	-0.030	23.041	0.006	0.006	0.000	0.000	0.000	0.000
310	B	337	LYS	1	0.748	0.873	14.733	-0.006	-0.006	0.000	0.000	0.000	0.000
311	B	338	GLU	-1	-0.983	-0.984	20.094	0.068	0.068	0.000	0.000	0.000	0.000
312	B	339	ILE	0	-0.059	-0.017	21.796	0.007	0.007	0.000	0.000	0.000	0.000
313	B	340	ASN	0	-0.064	-0.030	23.934	0.008	0.008	0.000	0.000	0.000	0.000
314	B	341	CYS	0	-0.065	-0.025	24.814	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	342	PRO	0	-0.001	0.002	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	343	VAL	0	0.030	0.022	21.190	-0.006	-0.006	0.000	0.000	0.000	0.000
317	B	344	TYR	0	-0.111	-0.076	21.754	0.001	0.001	0.000	0.000	0.000	0.000
318	B	345	ILE	0	-0.005	-0.005	17.730	-0.005	-0.005	0.000	0.000	0.000	0.000
319	B	346	PHE	0	0.000	-0.011	21.354	0.001	0.001	0.000	0.000	0.000	0.000
320	B	347	SER	0	-0.020	-0.028	21.827	-0.014	-0.014	0.000	0.000	0.000	0.000
321	B	348	SER	0	0.036	-0.017	23.168	0.002	0.002	0.000	0.000	0.000	0.000
322	B	349	LEU	0	-0.047	-0.014	23.229	0.005	0.005	0.000	0.000	0.000	0.000
323	B	350	HIS	1	0.763	0.872	24.331	0.044	0.044	0.000	0.000	0.000	0.000
324	B	351	GLU	-1	-0.833	-0.919	28.198	-0.041	-0.041	0.000	0.000	0.000	0.000
325	B	352	SER	0	0.001	-0.022	27.991	0.001	0.001	0.000	0.000	0.000	0.000
326	B	353	GLY	0	0.061	0.038	27.132	0.001	0.001	0.000	0.000	0.000	0.000
327	B	354	LYS	1	0.830	0.901	27.965	0.046	0.046	0.000	0.000	0.000	0.000
328	B	355	GLN	0	-0.050	-0.021	30.794	0.001	0.001	0.000	0.000	0.000	0.000
329	B	356	LEU	0	0.017	0.020	26.805	0.002	0.002	0.000	0.000	0.000	0.000
330	B	357	ASP	-1	-0.851	-0.949	27.809	-0.066	-0.066	0.000	0.000	0.000	0.000
331	B	358	LEU	0	-0.098	-0.054	30.468	0.000	0.000	0.000	0.000	0.000	0.000
332	B	359	LEU	0	-0.089	-0.020	33.173	0.002	0.002	0.000	0.000	0.000	0.000
333	B	360	SER	0	0.049	0.017	32.153	0.002	0.002	0.000	0.000	0.000	0.000
334	B	361	GLY	0	0.036	0.017	28.344	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	362	ILE	0	-0.071	-0.032	26.337	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	363	ALA	0	0.002	-0.008	28.873	0.001	0.001	0.000	0.000	0.000	0.000
337	B	364	ALA	0	-0.004	0.000	29.676	0.001	0.001	0.000	0.000	0.000	0.000
338	B	365	ILE	0	-0.029	-0.001	31.883	0.000	0.000	0.000	0.000	0.000	0.000
339	B	366	LEU	0	-0.033	-0.018	33.299	0.001	0.001	0.000	0.000	0.000	0.000
340	B	367	THR	0	-0.045	-0.038	33.858	0.001	0.001	0.000	0.000	0.000	0.000
341	B	368	TYR	0	-0.100	-0.046	36.563	0.002	0.002	0.000	0.000	0.000	0.000
342	B	369	PRO	0	-0.009	-0.014	39.617	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	370	VAL	0	-0.028	-0.011	38.480	0.001	0.001	0.000	0.000	0.000	0.000
344	B	371	ASP	-1	-0.884	-0.928	41.762	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	372	GLU	-1	-0.884	-0.945	40.361	-0.013	-0.013	0.000	0.000	0.000	0.000
346	B	373	GLU	-1	-1.008	-0.993	42.922	-0.016	-0.016	0.000	0.000	0.000	0.000
347	B	374	ASP	-1	-0.804	-0.883	38.478	-0.021	-0.021	0.000	0.000	0.000	0.000
348	B	375	ILE	0	-0.025	-0.014	39.834	0.000	0.000	0.000	0.000	0.000	0.000
349	B	376	SER	0	-0.011	-0.004	36.190	0.000	0.000	0.000	0.000	0.000	0.000
350	B	377	GLU	-1	-0.979	-0.987	34.631	-0.042	-0.042	0.000	0.000	0.000	0.000
351	B	378	ASP	-1	-0.914	-0.940	34.897	-0.044	-0.044	0.000	0.000	0.000	0.000
352	B	379	GLU	-1	-1.060	-1.041	36.328	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ILE)