FMO DATABASE

FMODB ID: 6GY4Z

Calculation Name: 2D4A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4A

Chain ID: B

ChEMBL ID:

UniProt ID: Q9YEA1

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4212895.92789
FMO2-HF: Nuclear repulsion	4097461.3558
FMO2-HF: Total energy	-115434.57209
FMO2-MP2: Total energy	-115768.499822

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-25.859	-8.567	10.242	-10.423	-17.11	-0.063

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.018

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	3	THR	0	0.015	-0.029	2.774	-0.430	3.816	0.611	-2.017	-2.840	-0.001
4	B	4	ILE	0	-0.049	-0.021	4.496	-0.544	-0.468	-0.001	-0.013	-0.062	0.000
5	B	5	LEU	0	0.036	0.006	7.907	0.444	0.444	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.005	-0.005	10.869	-0.122	-0.122	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.009	-0.011	12.770	0.031	0.031	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.013	-0.007	14.119	0.004	0.004	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.974	0.995	16.895	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.053	0.022	15.836	0.003	0.003	0.000	0.000	0.000	0.000
11	B	11	GLY	0	-0.003	0.006	13.263	-0.066	-0.066	0.000	0.000	0.000	0.000
12	B	12	MET	0	0.065	0.068	12.375	-0.044	-0.044	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.022	0.003	14.496	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	14	THR	0	0.013	-0.018	10.759	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.016	0.006	10.168	-0.107	-0.107	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.035	0.033	11.129	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.037	-0.028	14.066	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.006	-0.012	7.933	-0.045	-0.045	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.007	0.024	10.251	-0.108	-0.108	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.025	-0.016	11.336	0.028	0.028	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.843	0.923	11.882	0.560	0.560	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.072	0.050	9.749	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.140	-0.127	7.845	0.056	0.056	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.850	-0.946	2.315	-13.265	-10.558	2.802	-2.776	-2.733	-0.035
25	B	25	ASP	-1	-0.829	-0.896	2.476	0.814	1.927	0.534	-0.440	-1.206	-0.002
26	B	26	LEU	0	-0.044	-0.028	3.126	-3.817	-1.764	0.488	-1.146	-1.395	-0.010
27	B	27	LEU	0	0.012	0.019	2.859	-0.941	-0.579	4.279	-1.268	-3.373	0.005
28	B	28	LEU	0	-0.009	-0.014	4.729	-1.617	-1.519	0.001	-0.058	-0.041	0.000
29	B	29	ILE	0	0.054	0.028	6.141	0.111	0.111	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.061	-0.040	9.974	-0.312	-0.312	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.998	1.003	13.843	-0.053	-0.053	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.001	-0.004	16.707	0.007	0.007	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.027	0.019	16.874	0.064	0.064	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.053	0.024	16.473	-0.059	-0.059	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.818	0.922	16.674	-0.230	-0.230	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.003	0.002	11.405	-0.031	-0.031	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.001	0.018	12.463	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.037	0.014	13.522	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.855	-0.953	13.911	0.226	0.226	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.008	-0.004	10.251	-0.055	-0.055	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.036	-0.011	11.963	0.007	0.007	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.926	-0.960	14.606	0.212	0.212	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.030	-0.021	10.397	-0.051	-0.051	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.008	-0.010	11.626	-0.055	-0.055	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.005	-0.005	12.933	-0.029	-0.029	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.032	0.029	15.784	-0.040	-0.040	0.000	0.000	0.000	0.000
47	B	47	ALA	0	-0.035	-0.026	12.468	-0.052	-0.052	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.013	-0.002	14.452	-0.034	-0.034	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.978	-0.985	16.730	0.121	0.121	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.075	-0.049	16.648	-0.037	-0.037	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.017	0.011	17.324	-0.034	-0.034	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.039	-0.006	11.807	-0.041	-0.041	0.000	0.000	0.000	0.000
53	B	53	ASP	-1	-0.916	-0.987	12.376	0.308	0.308	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.126	-0.035	7.102	0.127	0.127	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.968	0.980	5.276	-2.562	-2.562	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.031	0.003	5.589	-0.149	-0.149	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.019	-0.002	5.782	0.029	0.072	-0.001	-0.002	-0.040	0.000
58	B	58	GLY	0	0.035	0.015	7.698	-0.103	-0.103	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.069	-0.090	8.186	-0.066	-0.066	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.019	-0.034	10.244	-0.120	-0.120	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.039	0.028	10.372	-0.193	-0.193	0.000	0.000	0.000	0.000
62	B	62	TYR	0	0.005	-0.011	8.747	0.190	0.190	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.937	-0.966	8.109	0.432	0.432	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.803	-0.888	5.200	1.610	1.610	0.000	0.000	0.000	0.000
65	B	65	MET	0	-0.076	-0.010	3.256	-1.001	-0.063	0.050	-0.328	-0.660	-0.003
66	B	66	ARG	1	0.911	0.955	4.161	-1.419	-1.264	0.002	-0.043	-0.114	0.000
67	B	67	GLY	0	-0.007	-0.010	3.073	-1.121	-0.255	0.145	-0.372	-0.639	-0.003
68	B	68	SER	0	-0.024	0.034	2.589	-3.331	-0.800	1.171	-1.283	-2.419	-0.011
69	B	69	ASP	-1	-0.891	-0.952	2.532	-6.727	-4.971	0.163	-0.629	-1.291	-0.003
70	B	70	ILE	0	-0.034	-0.025	4.218	1.817	2.049	-0.001	-0.032	-0.199	0.000
71	B	71	VAL	0	0.021	0.015	5.950	-0.551	-0.551	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.005	0.005	8.151	0.335	0.335	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.023	0.005	10.156	0.248	0.248	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.036	-0.058	12.652	0.040	0.040	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.058	-0.044	14.846	0.055	0.055	0.000	0.000	0.000	0.000
76	B	76	GLY	0	-0.024	-0.011	16.446	0.032	0.032	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.006	-0.003	19.956	0.021	0.021	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.004	-0.014	23.111	-0.022	-0.022	0.000	0.000	0.000	0.000
79	B	86	GLU	-1	-0.854	-0.943	32.839	-0.100	-0.100	0.000	0.000	0.000	0.000
80	B	87	GLN	0	-0.053	-0.032	32.074	0.000	0.000	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.024	-0.001	26.290	0.006	0.006	0.000	0.000	0.000	0.000
82	B	89	LEU	0	-0.002	-0.016	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	90	GLU	-1	-0.876	-0.924	27.203	-0.068	-0.068	0.000	0.000	0.000	0.000
84	B	91	ALA	0	0.018	0.011	26.485	0.001	0.001	0.000	0.000	0.000	0.000
85	B	92	ASN	0	0.077	0.031	22.924	0.011	0.011	0.000	0.000	0.000	0.000
86	B	93	ALA	0	0.046	0.014	22.238	-0.016	-0.016	0.000	0.000	0.000	0.000
87	B	94	ASN	0	0.021	-0.009	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	95	THR	0	-0.062	-0.035	18.643	0.010	0.010	0.000	0.000	0.000	0.000
89	B	96	MET	0	-0.044	-0.026	17.805	-0.021	-0.021	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.048	0.028	18.266	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.944	-0.957	18.334	0.017	0.017	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.028	-0.039	14.111	0.012	0.012	0.000	0.000	0.000	0.000
93	B	100	ALA	0	0.005	0.008	14.089	-0.053	-0.053	0.000	0.000	0.000	0.000
94	B	101	GLU	-1	-0.929	-0.974	15.346	-0.179	-0.179	0.000	0.000	0.000	0.000
95	B	102	LYS	1	0.888	0.953	12.166	-0.054	-0.054	0.000	0.000	0.000	0.000
96	B	103	ILE	0	0.031	0.006	10.225	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	104	LYS	1	0.940	0.993	11.028	0.132	0.132	0.000	0.000	0.000	0.000
98	B	105	ALA	0	-0.026	0.016	13.082	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	106	TYR	0	-0.025	-0.035	8.086	0.055	0.055	0.000	0.000	0.000	0.000
100	B	107	ALA	0	0.001	-0.018	7.027	-0.183	-0.183	0.000	0.000	0.000	0.000
101	B	108	LYS	1	0.880	0.934	8.304	0.249	0.249	0.000	0.000	0.000	0.000
102	B	109	ASP	-1	-0.915	-0.944	8.887	-0.655	-0.655	0.000	0.000	0.000	0.000
103	B	110	ALA	0	-0.006	-0.004	7.922	-0.258	-0.258	0.000	0.000	0.000	0.000
104	B	111	ILE	0	0.009	0.065	8.651	0.432	0.432	0.000	0.000	0.000	0.000
105	B	112	VAL	0	-0.042	-0.044	9.849	-0.280	-0.280	0.000	0.000	0.000	0.000
106	B	113	VAL	0	0.011	0.012	11.786	0.127	0.127	0.000	0.000	0.000	0.000
107	B	114	ILE	0	-0.029	-0.008	13.630	0.037	0.037	0.000	0.000	0.000	0.000
108	B	115	THR	0	-0.003	-0.020	15.309	0.001	0.001	0.000	0.000	0.000	0.000
109	B	116	THR	0	-0.039	0.027	17.580	0.053	0.053	0.000	0.000	0.000	0.000
110	B	117	ASN	0	0.031	0.024	19.548	-0.033	-0.033	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.037	-0.012	23.291	0.021	0.021	0.000	0.000	0.000	0.000
112	B	119	VAL	0	0.058	0.031	20.854	0.000	0.000	0.000	0.000	0.000	0.000
113	B	120	ASP	-1	-0.838	-0.897	23.139	-0.302	-0.302	0.000	0.000	0.000	0.000
114	B	121	ALA	0	0.046	0.011	25.675	0.001	0.001	0.000	0.000	0.000	0.000
115	B	122	MET	0	-0.034	0.004	20.941	0.005	0.005	0.000	0.000	0.000	0.000
116	B	123	THR	0	-0.028	-0.030	19.992	-0.036	-0.036	0.000	0.000	0.000	0.000
117	B	124	TYR	0	-0.030	-0.014	21.299	-0.020	-0.020	0.000	0.000	0.000	0.000
118	B	125	VAL	0	0.014	0.007	21.420	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	126	MET	0	0.011	0.024	15.476	0.000	0.000	0.000	0.000	0.000	0.000
120	B	127	TYR	0	-0.040	-0.007	18.699	-0.018	-0.018	0.000	0.000	0.000	0.000
121	B	128	LYS	1	0.879	0.951	20.437	0.247	0.247	0.000	0.000	0.000	0.000
122	B	129	LYS	1	0.867	0.910	19.887	0.179	0.179	0.000	0.000	0.000	0.000
123	B	130	THR	0	-0.055	-0.023	15.376	0.001	0.001	0.000	0.000	0.000	0.000
124	B	131	GLY	0	-0.011	-0.002	17.661	0.008	0.008	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.039	-0.019	12.246	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	133	PRO	0	0.002	0.007	16.621	0.032	0.032	0.000	0.000	0.000	0.000
127	B	134	ARG	1	0.888	0.923	17.959	0.311	0.311	0.000	0.000	0.000	0.000
128	B	135	GLU	-1	-0.895	-0.939	16.854	-0.571	-0.571	0.000	0.000	0.000	0.000
129	B	136	ARG	1	0.901	0.947	11.838	0.886	0.886	0.000	0.000	0.000	0.000
130	B	137	VAL	0	-0.037	-0.013	14.106	-0.096	-0.096	0.000	0.000	0.000	0.000
131	B	138	ILE	0	0.001	0.010	14.146	0.082	0.082	0.000	0.000	0.000	0.000
132	B	139	GLY	0	0.056	0.020	16.817	-0.037	-0.037	0.000	0.000	0.000	0.000
133	B	140	PHE	0	-0.044	-0.011	17.479	0.019	0.019	0.000	0.000	0.000	0.000
134	B	141	SER	0	0.039	0.020	19.481	0.029	0.029	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.114	0.035	23.061	0.010	0.010	0.000	0.000	0.000	0.000
136	B	143	ILE	0	-0.040	-0.001	18.955	0.025	0.025	0.000	0.000	0.000	0.000
137	B	144	LEU	0	-0.062	-0.033	22.623	0.026	0.026	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.774	-0.874	24.318	-0.238	-0.238	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.034	-0.027	26.157	0.020	0.020	0.000	0.000	0.000	0.000
140	B	147	ALA	0	0.030	0.030	25.090	0.017	0.017	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.936	0.970	26.478	0.237	0.237	0.000	0.000	0.000	0.000
142	B	149	MET	0	0.044	0.026	29.603	0.017	0.017	0.000	0.000	0.000	0.000
143	B	150	ALA	0	-0.009	-0.021	29.762	0.014	0.014	0.000	0.000	0.000	0.000
144	B	151	TYR	0	-0.062	-0.020	30.118	0.013	0.013	0.000	0.000	0.000	0.000
145	B	152	TYR	0	0.040	0.001	32.005	0.014	0.014	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.029	0.032	34.955	0.010	0.010	0.000	0.000	0.000	0.000
147	B	154	SER	0	-0.098	-0.060	33.991	0.010	0.010	0.000	0.000	0.000	0.000
148	B	155	GLN	0	-0.065	-0.026	34.638	0.016	0.016	0.000	0.000	0.000	0.000
149	B	156	LYS	1	0.929	0.975	37.581	0.108	0.108	0.000	0.000	0.000	0.000
150	B	157	LEU	0	-0.035	-0.017	39.304	0.004	0.004	0.000	0.000	0.000	0.000
151	B	158	GLY	0	-0.031	0.000	39.542	0.004	0.004	0.000	0.000	0.000	0.000
152	B	159	VAL	0	-0.013	0.001	36.478	0.000	0.000	0.000	0.000	0.000	0.000
153	B	160	SER	0	0.025	0.002	31.632	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	161	PHE	0	0.100	0.028	27.601	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	162	LYS	1	0.883	0.935	26.023	0.246	0.246	0.000	0.000	0.000	0.000
156	B	163	SER	0	-0.049	-0.017	29.888	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	164	VAL	0	0.003	0.010	31.922	0.011	0.011	0.000	0.000	0.000	0.000
158	B	165	ASN	0	-0.054	-0.016	30.492	-0.029	-0.029	0.000	0.000	0.000	0.000
159	B	166	ALA	0	0.047	0.018	31.117	0.011	0.011	0.000	0.000	0.000	0.000
160	B	167	ILE	0	0.002	-0.007	30.321	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	168	VAL	0	-0.029	-0.008	28.683	0.019	0.019	0.000	0.000	0.000	0.000
162	B	169	LEU	0	-0.043	-0.020	29.577	-0.020	-0.020	0.000	0.000	0.000	0.000
163	B	170	GLY	0	0.042	0.023	30.504	0.015	0.015	0.000	0.000	0.000	0.000
164	B	171	MET	0	-0.062	0.048	28.645	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	172	HIS	0	0.021	0.005	24.338	0.005	0.005	0.000	0.000	0.000	0.000
166	B	173	GLY	0	-0.027	-0.088	27.775	0.010	0.010	0.000	0.000	0.000	0.000
167	B	174	GLN	0	-0.011	-0.038	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	175	LYS	1	0.916	0.972	33.802	0.146	0.146	0.000	0.000	0.000	0.000
169	B	176	MET	0	-0.078	0.027	30.108	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	177	PHE	0	-0.011	-0.029	32.581	0.015	0.015	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.078	0.024	33.643	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	179	VAL	0	0.008	-0.008	34.394	0.011	0.011	0.000	0.000	0.000	0.000
173	B	180	PRO	0	0.049	0.029	36.221	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	181	ARG	1	0.930	0.979	38.616	0.157	0.157	0.000	0.000	0.000	0.000
175	B	182	LEU	0	-0.081	-0.044	35.345	0.000	0.000	0.000	0.000	0.000	0.000
176	B	183	SER	0	-0.060	-0.004	34.808	-0.016	-0.016	0.000	0.000	0.000	0.000
177	B	184	SER	0	-0.053	-0.029	35.108	0.009	0.009	0.000	0.000	0.000	0.000
178	B	185	VAL	0	0.029	0.003	35.620	-0.010	-0.010	0.000	0.000	0.000	0.000
179	B	186	GLY	0	0.004	0.013	35.987	0.009	0.009	0.000	0.000	0.000	0.000
180	B	187	GLY	0	-0.041	-0.011	37.187	0.005	0.005	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.020	0.001	38.456	0.004	0.004	0.000	0.000	0.000	0.000
182	B	189	PRO	0	0.020	-0.008	39.966	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	190	LEU	0	0.081	0.022	37.103	0.006	0.006	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.947	-0.990	40.748	-0.127	-0.127	0.000	0.000	0.000	0.000
185	B	192	HIS	0	-0.037	-0.002	43.917	0.008	0.008	0.000	0.000	0.000	0.000
186	B	193	LEU	0	-0.060	-0.028	41.065	0.005	0.005	0.000	0.000	0.000	0.000
187	B	194	MET	0	-0.010	0.013	39.540	0.003	0.003	0.000	0.000	0.000	0.000
188	B	195	SER	0	0.042	0.036	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	196	LYS	1	0.947	0.952	43.959	0.113	0.113	0.000	0.000	0.000	0.000
190	B	197	GLU	-1	-0.966	-0.996	45.474	-0.094	-0.094	0.000	0.000	0.000	0.000
191	B	198	GLU	-1	-0.737	-0.861	44.204	-0.104	-0.104	0.000	0.000	0.000	0.000
192	B	199	ILE	0	-0.053	-0.038	39.624	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	200	GLU	-1	-0.930	-0.981	40.726	-0.129	-0.129	0.000	0.000	0.000	0.000
194	B	201	GLU	-1	-0.913	-0.909	41.604	-0.097	-0.097	0.000	0.000	0.000	0.000
195	B	202	VAL	0	-0.076	-0.069	37.257	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	203	VAL	0	0.029	-0.002	36.503	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	204	SER	0	0.024	0.009	36.694	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	205	GLU	-1	-0.880	-0.938	36.559	-0.117	-0.117	0.000	0.000	0.000	0.000
199	B	206	THR	0	-0.018	-0.032	31.645	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	207	VAL	0	-0.082	-0.017	32.313	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	208	ASN	0	-0.004	-0.006	33.694	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	209	ALA	0	0.020	0.023	30.721	0.007	0.007	0.000	0.000	0.000	0.000
203	B	210	GLY	0	-0.041	-0.021	28.924	0.006	0.006	0.000	0.000	0.000	0.000
204	B	211	ALA	0	0.035	-0.002	29.755	0.008	0.008	0.000	0.000	0.000	0.000
205	B	212	LYS	1	1.025	1.016	32.841	0.106	0.106	0.000	0.000	0.000	0.000
206	B	213	ILE	0	-0.041	-0.027	26.995	0.005	0.005	0.000	0.000	0.000	0.000
207	B	214	THR	0	-0.040	-0.017	29.703	0.007	0.007	0.000	0.000	0.000	0.000
208	B	215	GLU	-1	-0.969	-0.978	30.927	-0.060	-0.060	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.024	0.003	33.377	0.007	0.007	0.000	0.000	0.000	0.000
210	B	217	ARG	1	0.749	0.868	23.483	0.115	0.115	0.000	0.000	0.000	0.000
211	B	218	GLY	0	0.021	-0.011	30.125	0.007	0.007	0.000	0.000	0.000	0.000
212	B	219	TYR	0	-0.040	-0.025	23.712	0.006	0.006	0.000	0.000	0.000	0.000
213	B	220	SER	0	0.086	0.047	25.399	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	221	SER	0	0.003	-0.021	23.295	0.006	0.006	0.000	0.000	0.000	0.000
215	B	222	ASN	0	0.031	0.043	19.793	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	223	TYR	0	0.071	0.020	19.133	-0.032	-0.032	0.000	0.000	0.000	0.000
217	B	224	GLY	0	0.049	0.033	19.796	-0.038	-0.038	0.000	0.000	0.000	0.000
218	B	225	PRO	0	0.000	0.005	18.288	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	226	ALA	0	0.021	0.031	15.505	-0.064	-0.064	0.000	0.000	0.000	0.000
220	B	227	ALA	0	0.029	-0.015	15.595	-0.089	-0.089	0.000	0.000	0.000	0.000
221	B	228	GLY	0	-0.008	-0.019	17.293	-0.043	-0.043	0.000	0.000	0.000	0.000
222	B	229	LEU	0	0.003	-0.005	12.547	-0.084	-0.084	0.000	0.000	0.000	0.000
223	B	230	VAL	0	0.013	0.018	12.518	-0.197	-0.197	0.000	0.000	0.000	0.000
224	B	231	LEU	0	-0.018	-0.001	13.285	-0.107	-0.107	0.000	0.000	0.000	0.000
225	B	232	THR	0	0.009	0.013	12.615	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	233	VAL	0	0.017	0.005	8.318	-0.105	-0.105	0.000	0.000	0.000	0.000
227	B	234	GLU	-1	-0.814	-0.848	10.220	-0.876	-0.876	0.000	0.000	0.000	0.000
228	B	235	ALA	0	-0.049	-0.031	12.394	0.029	0.029	0.000	0.000	0.000	0.000
229	B	236	ILE	0	0.015	0.028	9.333	0.079	0.079	0.000	0.000	0.000	0.000
230	B	237	LYS	1	0.895	0.952	3.830	5.904	6.020	-0.001	-0.016	-0.098	0.000
231	B	238	ARG	1	0.912	0.952	9.522	0.861	0.861	0.000	0.000	0.000	0.000
232	B	239	ASP	-1	-0.890	-0.936	12.699	-0.687	-0.687	0.000	0.000	0.000	0.000
233	B	240	SER	0	-0.104	-0.045	14.460	0.131	0.131	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.885	0.952	17.278	0.660	0.660	0.000	0.000	0.000	0.000
235	B	242	ARG	1	0.846	0.920	16.679	0.730	0.730	0.000	0.000	0.000	0.000
236	B	243	ILE	0	-0.003	0.000	20.456	-0.015	-0.015	0.000	0.000	0.000	0.000
237	B	244	TYR	0	-0.014	-0.015	17.938	0.002	0.002	0.000	0.000	0.000	0.000
238	B	245	PRO	0	-0.015	0.022	22.488	-0.013	-0.013	0.000	0.000	0.000	0.000
239	B	246	TYR	0	-0.006	-0.028	16.720	-0.032	-0.032	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.014	0.013	21.618	0.053	0.053	0.000	0.000	0.000	0.000
241	B	248	LEU	0	-0.016	-0.019	19.669	-0.057	-0.057	0.000	0.000	0.000	0.000
242	B	249	TYR	0	-0.039	-0.037	22.433	0.041	0.041	0.000	0.000	0.000	0.000
243	B	250	LEU	0	0.018	0.003	24.371	-0.016	-0.016	0.000	0.000	0.000	0.000
244	B	251	GLN	0	-0.067	-0.049	26.971	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	252	GLY	0	0.010	0.005	29.058	0.002	0.002	0.000	0.000	0.000	0.000
246	B	253	GLU	-1	-0.820	-0.923	27.358	-0.300	-0.300	0.000	0.000	0.000	0.000
247	B	254	TYR	0	0.040	0.045	29.613	0.009	0.009	0.000	0.000	0.000	0.000
248	B	255	GLY	0	-0.065	-0.030	33.397	0.013	0.013	0.000	0.000	0.000	0.000
249	B	256	TYR	0	-0.085	-0.101	32.496	0.010	0.010	0.000	0.000	0.000	0.000
250	B	257	ASN	0	-0.067	-0.048	30.745	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	258	ASP	-1	-0.779	-0.868	29.179	-0.200	-0.200	0.000	0.000	0.000	0.000
252	B	259	ILE	0	-0.037	-0.012	29.033	0.016	0.016	0.000	0.000	0.000	0.000
253	B	260	VAL	0	-0.032	-0.007	24.094	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	261	ALA	0	0.035	0.013	26.521	0.023	0.023	0.000	0.000	0.000	0.000
255	B	262	GLU	-1	-0.832	-0.927	25.490	-0.335	-0.335	0.000	0.000	0.000	0.000
256	B	263	VAL	0	0.003	-0.012	25.138	0.028	0.028	0.000	0.000	0.000	0.000
257	B	264	PRO	0	-0.013	0.012	24.703	-0.038	-0.038	0.000	0.000	0.000	0.000
258	B	265	ALA	0	0.018	0.013	21.435	0.017	0.017	0.000	0.000	0.000	0.000
259	B	266	VAL	0	-0.028	-0.009	20.304	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	267	ILE	0	-0.017	-0.006	14.256	-0.011	-0.011	0.000	0.000	0.000	0.000
261	B	268	GLY	0	0.012	-0.012	15.466	0.041	0.041	0.000	0.000	0.000	0.000
262	B	269	LYS	1	0.945	0.953	9.711	0.984	0.984	0.000	0.000	0.000	0.000
263	B	270	SER	0	-0.035	-0.017	10.852	-0.166	-0.166	0.000	0.000	0.000	0.000
264	B	271	GLY	0	0.052	0.026	13.111	0.034	0.034	0.000	0.000	0.000	0.000
265	B	272	ILE	0	-0.068	-0.037	14.514	0.034	0.034	0.000	0.000	0.000	0.000
266	B	273	GLU	-1	-0.855	-0.939	17.940	-0.606	-0.606	0.000	0.000	0.000	0.000
267	B	274	ARG	1	0.979	0.981	20.371	0.419	0.419	0.000	0.000	0.000	0.000
268	B	275	ILE	0	0.001	0.009	23.478	-0.027	-0.027	0.000	0.000	0.000	0.000
269	B	276	ILE	0	-0.089	-0.052	25.427	0.023	0.023	0.000	0.000	0.000	0.000
270	B	277	GLU	-1	-0.752	-0.875	28.122	-0.245	-0.245	0.000	0.000	0.000	0.000
271	B	278	LEU	0	-0.031	-0.016	31.200	0.009	0.009	0.000	0.000	0.000	0.000
272	B	279	PRO	0	-0.019	-0.015	33.600	0.009	0.009	0.000	0.000	0.000	0.000
273	B	280	LEU	0	0.005	-0.001	34.579	0.007	0.007	0.000	0.000	0.000	0.000
274	B	281	THR	0	-0.013	-0.005	38.556	0.004	0.004	0.000	0.000	0.000	0.000
275	B	282	GLU	-1	-0.934	-0.994	41.409	-0.123	-0.123	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.883	-0.934	43.353	-0.120	-0.120	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.858	-0.955	38.307	-0.167	-0.167	0.000	0.000	0.000	0.000
278	B	285	LYS	1	0.981	0.997	38.297	0.136	0.136	0.000	0.000	0.000	0.000
279	B	286	ARG	1	0.938	0.991	39.062	0.121	0.121	0.000	0.000	0.000	0.000
280	B	287	LYS	1	0.941	0.971	38.323	0.144	0.144	0.000	0.000	0.000	0.000
281	B	288	PHE	0	0.012	0.016	30.979	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	289	ASP	-1	-0.844	-0.868	35.429	-0.155	-0.155	0.000	0.000	0.000	0.000
283	B	290	GLU	-1	-0.918	-0.976	37.652	-0.128	-0.128	0.000	0.000	0.000	0.000
284	B	291	ALA	0	-0.015	-0.005	33.054	0.002	0.002	0.000	0.000	0.000	0.000
285	B	292	VAL	0	0.026	0.017	32.247	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	293	GLN	0	-0.015	-0.001	33.844	0.005	0.005	0.000	0.000	0.000	0.000
287	B	294	ALA	0	-0.040	-0.031	34.099	0.008	0.008	0.000	0.000	0.000	0.000
288	B	295	VAL	0	0.005	0.006	29.153	0.005	0.005	0.000	0.000	0.000	0.000
289	B	296	LYS	1	0.924	0.962	32.061	0.177	0.177	0.000	0.000	0.000	0.000
290	B	297	LYS	1	0.975	0.990	34.108	0.118	0.118	0.000	0.000	0.000	0.000
291	B	298	LEU	0	-0.008	0.011	29.409	0.006	0.006	0.000	0.000	0.000	0.000
292	B	299	VAL	0	0.022	0.001	28.574	0.003	0.003	0.000	0.000	0.000	0.000
293	B	300	GLU	-1	-0.972	-0.991	30.901	-0.121	-0.121	0.000	0.000	0.000	0.000
294	B	301	THR	0	-0.086	-0.022	33.022	0.011	0.011	0.000	0.000	0.000	0.000
295	B	302	LEU	0	-0.055	-0.033	27.222	0.006	0.006	0.000	0.000	0.000	0.000
296	B	303	PRO	0	0.039	0.016	29.855	0.001	0.001	0.000	0.000	0.000	0.000
297	B	304	PRO	0	0.015	-0.024	30.433	-0.010	-0.010	0.000	0.000	0.000	0.000
298	B	305	GLN	0	0.005	0.004	29.169	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	306	LEU	0	-0.023	-0.004	24.825	-0.009	-0.009	0.000	0.000	0.000	0.000
300	B	307	ARG	1	0.933	1.017	25.762	0.104	0.104	0.000	0.000	0.000	0.000
301	B	308	GLU	-1	-0.917	-0.957	26.089	-0.183	-0.183	0.000	0.000	0.000	0.000

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