FMO DATABASE

FMODB ID: 5J2MZ

Calculation Name: 3I23-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I23

Chain ID: B

ChEMBL ID:

UniProt ID: Q835X4

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5610974.720045
FMO2-HF: Nuclear repulsion	5473387.926371
FMO2-HF: Total energy	-137586.793675
FMO2-MP2: Total energy	-137989.472582

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.
-1.825	0.971	0.005	-1.105	-1.695	0.002

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 : 0.021 / q_NPA : -0.009

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	VAL	0	-0.040	-0.018	3.835	-0.367	0.973	-0.012	-0.640	-0.688	0.002
4	B	4	LYS	1	0.891	0.984	3.483	1.612	1.927	0.002	-0.046	-0.271	0.000
5	B	5	MET	0	-0.007	-0.002	8.431	0.101	0.101	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.050	0.014	12.107	0.019	0.019	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.048	-0.032	15.576	0.000	0.000	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.045	0.022	19.115	0.017	0.017	0.000	0.000	0.000	0.000
9	B	9	GLY	0	0.041	-0.013	22.289	0.009	0.009	0.000	0.000	0.000	0.000
10	B	10	PHE	0	-0.028	-0.010	22.838	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.041	0.025	25.008	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.948	0.950	27.021	0.093	0.093	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.033	0.018	26.444	0.002	0.002	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.054	0.025	22.704	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.044	-0.038	23.002	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.900	0.977	24.946	0.126	0.126	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.028	-0.003	24.099	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	HIS	0	0.002	0.032	19.504	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.020	0.005	18.196	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.034	-0.019	18.872	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.019	-0.006	18.139	0.006	0.006	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.017	-0.016	13.565	-0.028	-0.028	0.000	0.000	0.000	0.000
23	B	23	MET	0	-0.041	-0.020	13.729	-0.059	-0.059	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.011	0.014	15.689	0.027	0.027	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.850	0.990	11.617	0.435	0.435	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.878	-0.939	8.362	-0.169	-0.169	0.000	0.000	0.000	0.000
27	B	27	THR	0	-0.070	-0.026	6.105	-0.048	-0.048	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.013	-0.013	6.845	-0.557	-0.557	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.871	-0.933	6.914	-0.759	-0.759	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.037	-0.020	9.743	0.021	0.021	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.965	1.003	10.867	0.429	0.429	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.000	-0.012	13.037	0.043	0.043	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.045	-0.007	16.536	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.006	-0.013	19.704	0.017	0.017	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.875	-0.970	22.650	-0.131	-0.131	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.011	0.006	26.353	0.004	0.004	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.054	-0.025	29.772	0.006	0.006	0.000	0.000	0.000	0.000
38	B	38	VAL	0	0.049	0.039	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	39	ASN	0	0.038	0.038	27.828	0.009	0.009	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.757	-0.915	27.740	-0.119	-0.119	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.890	0.953	28.101	0.080	0.080	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.029	-0.026	27.016	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.037	0.017	23.969	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.011	0.011	23.153	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	45	PRO	0	0.034	0.019	23.174	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	PHE	0	0.017	0.010	19.315	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.900	0.939	18.857	0.122	0.122	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-1.024	-0.999	18.972	-0.116	-0.116	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.835	0.913	16.566	0.192	0.192	0.000	0.000	0.000	0.000
50	B	50	GLY	0	0.015	0.016	14.481	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.054	-0.002	14.694	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.008	0.007	16.353	0.038	0.038	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.006	-0.023	18.206	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.019	0.015	21.165	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.046	0.028	23.635	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.914	-0.971	24.930	-0.107	-0.107	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.007	-0.003	22.776	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.052	0.013	22.469	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.920	-0.902	19.638	-0.182	-0.182	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.005	-0.002	16.816	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	61	LEU	0	-0.045	-0.031	17.596	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	62	THR	0	-0.070	-0.091	18.743	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.834	-0.906	13.542	-0.314	-0.314	0.000	0.000	0.000	0.000
64	B	64	PRO	0	-0.034	-0.026	13.847	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.937	-0.967	7.627	-0.671	-0.671	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.046	-0.017	9.378	-0.091	-0.091	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.828	-0.924	6.751	-0.703	-0.703	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.000	-0.008	11.368	0.051	0.051	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.013	0.004	13.351	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.007	0.010	16.653	0.007	0.007	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.014	0.016	19.322	0.013	0.013	0.000	0.000	0.000	0.000
72	B	72	CYS	0	-0.049	-0.025	23.015	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.037	0.001	25.162	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	0.016	0.002	28.051	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.061	0.035	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	76	HIS	0	0.006	0.004	31.968	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.025	-0.018	29.680	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	HIS	1	0.825	0.890	27.668	0.131	0.131	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.015	-0.014	27.517	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.862	-0.941	28.285	-0.086	-0.086	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.014	-0.002	25.238	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.030	0.009	23.424	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.896	0.945	23.417	0.075	0.075	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.012	-0.021	24.877	0.006	0.006	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.011	0.001	19.753	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.023	0.028	19.650	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.051	-0.030	20.885	0.009	0.009	0.000	0.000	0.000	0.000
88	B	88	ALA	0	-0.082	-0.031	19.945	0.010	0.010	0.000	0.000	0.000	0.000
89	B	89	GLY	0	-0.040	-0.028	17.486	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.808	0.922	14.495	0.227	0.227	0.000	0.000	0.000	0.000
91	B	91	SER	0	0.035	0.024	13.922	0.031	0.031	0.000	0.000	0.000	0.000
92	B	92	VAL	0	-0.048	-0.038	16.038	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.013	0.009	16.334	0.012	0.012	0.000	0.000	0.000	0.000
94	B	94	VAL	0	0.000	-0.011	19.936	0.007	0.007	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.805	-0.903	23.703	-0.164	-0.164	0.000	0.000	0.000	0.000
96	B	96	LYS	1	0.916	1.001	25.862	0.115	0.115	0.000	0.000	0.000	0.000
97	B	97	PRO	0	-0.041	-0.042	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	PHE	0	0.052	0.024	23.985	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	99	CYS	0	-0.019	-0.004	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	ASP	-1	-0.851	-0.897	31.098	-0.077	-0.077	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.040	0.034	34.360	0.002	0.002	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.049	0.023	33.801	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.902	-0.963	33.950	-0.056	-0.056	0.000	0.000	0.000	0.000
104	B	104	HIS	1	0.825	0.890	32.260	0.071	0.071	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.021	0.001	29.916	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.917	-0.979	29.043	-0.066	-0.066	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.820	-0.858	29.565	-0.072	-0.072	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.023	-0.008	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	PHE	0	0.010	0.003	23.507	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.043	-0.004	25.013	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.082	0.020	25.191	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	GLY	0	-0.021	-0.020	21.670	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	GLN	0	-0.044	-0.029	21.059	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.987	-0.984	22.747	-0.043	-0.043	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.804	0.905	19.991	0.091	0.091	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.010	0.030	18.656	0.005	0.005	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.059	-0.027	15.476	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	118	VAL	0	0.025	0.014	15.097	0.010	0.010	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.015	0.011	17.821	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	120	MET	0	-0.015	-0.012	16.911	0.016	0.016	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.035	-0.001	22.003	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.038	0.000	19.892	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	GLN	0	-0.022	-0.007	22.454	0.016	0.016	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.056	0.021	22.573	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.928	0.963	23.581	0.117	0.117	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.758	0.857	23.273	0.156	0.156	0.000	0.000	0.000	0.000
127	B	127	PHE	0	-0.042	-0.035	19.406	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.743	-0.854	24.102	-0.125	-0.125	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.065	0.005	27.529	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.842	-0.962	28.582	-0.089	-0.089	0.000	0.000	0.000	0.000
131	B	131	TYR	0	-0.037	-0.019	26.197	0.002	0.002	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.028	-0.008	24.097	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.004	-0.010	27.965	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	MET	0	-0.063	-0.001	30.874	0.008	0.008	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.963	0.973	24.362	0.122	0.122	0.000	0.000	0.000	0.000
136	B	136	GLN	0	-0.025	-0.015	28.381	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.021	-0.009	29.553	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	VAL	0	-0.035	-0.025	32.446	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.927	-0.963	27.069	-0.092	-0.092	0.000	0.000	0.000	0.000
140	B	140	GLN	0	-0.077	-0.034	30.608	0.004	0.004	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.053	0.037	32.583	0.005	0.005	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.049	-0.034	35.252	0.004	0.004	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.008	-0.029	38.319	0.003	0.003	0.000	0.000	0.000	0.000
144	B	144	GLY	0	0.003	0.015	39.850	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.935	-0.974	39.542	-0.032	-0.032	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.037	-0.025	37.531	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.007	-0.013	40.751	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.935	-0.969	42.163	-0.042	-0.042	0.000	0.000	0.000	0.000
149	B	149	VAL	0	-0.016	-0.011	36.428	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.841	-0.894	39.814	-0.048	-0.048	0.000	0.000	0.000	0.000
151	B	151	THR	0	-0.049	-0.016	35.587	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	152	HIS	1	0.791	0.858	38.093	0.057	0.057	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.026	-0.041	34.104	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.816	-0.881	38.628	-0.056	-0.056	0.000	0.000	0.000	0.000
155	B	155	TYR	0	-0.020	-0.016	37.640	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	156	TYR	0	0.003	0.015	43.394	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.865	0.926	38.981	0.068	0.068	0.000	0.000	0.000	0.000
158	B	158	PRO	0	0.018	0.023	46.964	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	159	GLY	0	0.003	-0.014	50.258	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	SER	0	-0.102	-0.054	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ILE	0	-0.037	-0.019	43.282	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.018	0.003	47.422	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.900	-0.943	48.510	-0.046	-0.046	0.000	0.000	0.000	0.000
164	B	164	GLN	0	0.008	0.009	48.158	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	GLY	0	-0.015	-0.007	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.034	-0.002	42.019	0.002	0.002	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.957	0.966	40.270	0.060	0.060	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.858	-0.931	37.704	-0.067	-0.067	0.000	0.000	0.000	0.000
169	B	169	ASN	0	-0.077	-0.048	38.263	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.042	0.046	40.685	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.015	-0.014	39.565	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	172	PHE	0	0.012	0.010	38.473	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	173	TYR	0	0.081	0.028	36.455	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	174	GLY	0	-0.075	-0.029	34.918	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.033	-0.040	34.200	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.048	0.021	34.991	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	177	ILE	0	0.006	0.008	30.321	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	HIS	0	-0.020	-0.022	28.167	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.044	-0.012	30.904	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	180	MET	0	0.047	0.029	33.046	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.752	-0.840	27.267	-0.129	-0.129	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.858	0.935	28.224	0.103	0.103	0.000	0.000	0.000	0.000
183	B	183	MET	0	-0.040	-0.008	29.206	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ILE	0	0.007	0.016	30.014	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.065	-0.042	26.100	0.002	0.002	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.057	-0.017	27.678	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	187	PHE	0	-0.003	-0.012	29.889	0.004	0.004	0.000	0.000	0.000	0.000
188	B	188	GLY	0	0.021	0.026	31.515	0.005	0.005	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.823	0.912	32.489	0.053	0.053	0.000	0.000	0.000	0.000
190	B	190	PRO	0	-0.012	0.012	34.960	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.844	-0.930	38.503	-0.039	-0.039	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.015	-0.023	41.722	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	VAL	0	0.005	0.000	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	THR	0	0.003	0.012	43.357	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	TYR	0	-0.044	-0.034	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	196	ASP	-1	-0.784	-0.887	46.215	-0.040	-0.040	0.000	0.000	0.000	0.000
197	B	197	ILE	0	-0.018	-0.006	43.408	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	198	ARG	1	0.867	0.918	46.780	0.043	0.043	0.000	0.000	0.000	0.000
199	B	199	ASN	0	0.139	0.059	47.708	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	ASN	0	-0.142	-0.069	49.693	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.853	-0.918	50.302	-0.044	-0.044	0.000	0.000	0.000	0.000
202	B	202	VAL	0	-0.011	-0.005	52.504	0.002	0.002	0.000	0.000	0.000	0.000
203	B	203	SER	0	-0.087	-0.073	52.445	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.839	-0.889	52.458	-0.038	-0.038	0.000	0.000	0.000	0.000
205	B	205	ALA	0	-0.064	-0.017	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	VAL	0	-0.046	-0.036	44.478	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	ASP	-1	-0.839	-0.939	43.542	-0.059	-0.059	0.000	0.000	0.000	0.000
208	B	208	ASN	0	-0.003	0.008	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.059	-0.035	45.281	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	PHE	0	0.017	-0.002	38.471	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ASP	-1	-0.859	-0.899	43.819	-0.047	-0.047	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.006	-0.004	40.777	0.002	0.002	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.807	-0.884	41.761	-0.047	-0.047	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.014	-0.023	36.442	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	HIS	0	0.010	-0.009	40.733	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.031	-0.004	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	217	GLY	0	-0.014	0.003	41.329	0.002	0.002	0.000	0.000	0.000	0.000
218	B	218	SER	0	-0.072	-0.052	44.270	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	LYS	1	0.914	0.948	44.049	0.029	0.029	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.028	0.036	37.902	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	LYS	1	0.915	0.979	42.130	0.041	0.041	0.000	0.000	0.000	0.000
222	B	222	VAL	0	0.012	0.006	36.559	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.807	0.887	39.914	0.046	0.046	0.000	0.000	0.000	0.000
224	B	224	VAL	0	-0.022	-0.016	36.674	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.842	0.906	39.526	0.049	0.049	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.007	-0.005	39.811	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	ASN	0	0.045	0.005	42.214	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	HIS	0	0.051	0.025	41.823	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	229	SER	0	0.029	0.028	45.874	0.001	0.001	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.025	-0.019	45.899	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ALA	0	0.001	0.003	46.930	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	232	SER	0	-0.039	-0.017	48.156	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	PRO	0	-0.019	-0.015	43.006	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	TYR	0	0.060	0.037	43.341	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	PRO	0	-0.037	-0.025	41.609	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	236	ARG	1	0.922	0.981	34.139	0.081	0.081	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.003	-0.022	32.719	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	ILE	0	0.010	0.010	38.016	0.003	0.003	0.000	0.000	0.000	0.000
239	B	239	VAL	0	-0.002	0.006	36.905	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	240	HIS	0	0.074	0.085	40.312	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	GLY	0	0.046	0.019	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	SER	0	-0.032	0.012	43.016	0.001	0.001	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.073	-0.028	41.903	0.003	0.003	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.020	-0.007	43.783	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	SER	0	-0.018	-0.041	42.513	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	PHE	0	0.000	-0.011	35.045	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.022	0.011	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.850	0.918	33.945	0.074	0.074	0.000	0.000	0.000	0.000
249	B	249	TYR	0	0.030	0.033	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.032	0.012	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.994	-1.004	34.490	-0.086	-0.086	0.000	0.000	0.000	0.000
252	B	252	ASP	-1	-0.758	-0.875	28.172	-0.126	-0.126	0.000	0.000	0.000	0.000
253	B	253	GLN	0	0.071	0.018	31.103	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	GLN	0	0.088	0.061	24.393	-0.014	-0.014	0.000	0.000	0.000	0.000
255	B	255	GLU	-1	-0.923	-0.961	28.489	-0.110	-0.110	0.000	0.000	0.000	0.000
256	B	256	ASN	0	-0.062	-0.045	30.423	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.832	-0.898	29.311	-0.097	-0.097	0.000	0.000	0.000	0.000
258	B	258	LEU	0	0.001	0.005	24.976	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	LYS	1	0.736	0.862	29.003	0.094	0.094	0.000	0.000	0.000	0.000
260	B	260	ALA	0	-0.012	0.000	31.983	0.007	0.007	0.000	0.000	0.000	0.000
261	B	261	GLY	0	-0.080	-0.032	30.214	0.005	0.005	0.000	0.000	0.000	0.000
262	B	262	ILE	0	-0.055	-0.016	27.936	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	MET	0	0.013	0.003	22.032	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	264	PRO	0	0.005	-0.012	20.764	0.009	0.009	0.000	0.000	0.000	0.000
265	B	265	ASP	-1	-0.903	-0.946	20.158	-0.162	-0.162	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.056	-0.014	21.998	0.016	0.016	0.000	0.000	0.000	0.000
267	B	267	PRO	0	-0.056	-0.037	25.417	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	268	GLY	0	0.046	0.009	26.864	0.004	0.004	0.000	0.000	0.000	0.000
269	B	269	PHE	0	0.000	0.012	24.360	0.000	0.000	0.000	0.000	0.000	0.000
270	B	270	GLY	0	0.043	0.019	25.561	-0.007	-0.007	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.982	-0.973	27.020	-0.091	-0.091	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.766	-0.854	29.241	-0.072	-0.072	0.000	0.000	0.000	0.000
273	B	273	SER	0	-0.016	-0.010	32.408	0.005	0.005	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.062	0.022	35.828	0.001	0.001	0.000	0.000	0.000	0.000
275	B	275	MET	0	-0.067	-0.039	37.531	0.002	0.002	0.000	0.000	0.000	0.000
276	B	276	TYR	0	-0.030	-0.022	36.857	0.001	0.001	0.000	0.000	0.000	0.000
277	B	277	TYR	0	-0.029	0.006	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.040	0.022	36.025	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.944	-0.976	37.772	-0.041	-0.041	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.029	-0.011	37.701	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	THR	0	-0.032	-0.025	40.753	0.003	0.003	0.000	0.000	0.000	0.000
282	B	282	TYR	0	0.028	0.004	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	ARG	1	0.907	0.954	44.366	0.024	0.024	0.000	0.000	0.000	0.000
284	B	284	ASN	0	0.010	0.023	44.211	0.000	0.000	0.000	0.000	0.000	0.000
285	B	285	GLY	0	0.054	0.008	45.146	0.000	0.000	0.000	0.000	0.000	0.000
286	B	286	ASN	0	-0.087	-0.040	46.922	0.000	0.000	0.000	0.000	0.000	0.000
287	B	287	GLY	0	-0.013	0.007	48.860	0.001	0.001	0.000	0.000	0.000	0.000
288	B	288	ASP	-1	-0.851	-0.927	47.731	-0.018	-0.018	0.000	0.000	0.000	0.000
289	B	289	TRP	0	-0.027	-0.016	47.388	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	290	ILE	0	-0.058	-0.031	42.351	0.001	0.001	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.944	0.957	43.898	0.027	0.027	0.000	0.000	0.000	0.000
292	B	292	LYS	1	0.936	0.995	37.297	0.040	0.040	0.000	0.000	0.000	0.000
293	B	293	GLN	0	0.061	0.034	38.077	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	ILE	0	-0.064	-0.028	32.744	0.001	0.001	0.000	0.000	0.000	0.000
295	B	295	LYS	1	0.949	0.980	29.004	0.072	0.072	0.000	0.000	0.000	0.000
296	B	296	THR	0	-0.055	-0.061	29.788	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	PRO	0	-0.078	-0.011	25.733	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	298	VAL	0	0.017	-0.001	23.835	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	GLY	0	-0.028	-0.005	24.226	-0.010	-0.010	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.773	-0.922	18.717	-0.270	-0.270	0.000	0.000	0.000	0.000
301	B	301	TYR	0	-0.083	-0.038	20.811	-0.014	-0.014	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.002	-0.049	17.729	-0.019	-0.019	0.000	0.000	0.000	0.000
303	B	303	ARG	1	1.007	0.994	16.006	0.179	0.179	0.000	0.000	0.000	0.000
304	B	304	TYR	0	-0.050	-0.035	16.479	-0.017	-0.017	0.000	0.000	0.000	0.000
305	B	305	TYR	0	-0.026	-0.064	13.642	0.003	0.003	0.000	0.000	0.000	0.000
306	B	306	ASP	-1	-0.828	-0.901	11.763	-0.609	-0.609	0.000	0.000	0.000	0.000
307	B	307	ALA	0	-0.017	-0.011	11.704	-0.060	-0.060	0.000	0.000	0.000	0.000
308	B	308	VAL	0	-0.013	-0.012	12.423	0.015	0.015	0.000	0.000	0.000	0.000
309	B	309	TYR	0	-0.008	-0.001	3.249	0.050	0.518	0.003	-0.216	-0.254	0.000
310	B	310	GLU	-1	-0.883	-0.946	8.498	-0.745	-0.745	0.000	0.000	0.000	0.000
311	B	311	THR	0	-0.054	-0.016	10.349	0.125	0.125	0.000	0.000	0.000	0.000
312	B	312	LEU	0	-0.048	-0.031	9.261	0.078	0.078	0.000	0.000	0.000	0.000
313	B	313	LYS	1	0.823	0.912	3.573	0.593	1.266	0.012	-0.203	-0.482	0.000
314	B	314	ASN	0	-0.058	-0.024	6.577	0.335	0.335	0.000	0.000	0.000	0.000
315	B	315	GLY	0	-0.023	0.012	8.987	0.074	0.074	0.000	0.000	0.000	0.000
316	B	316	ALA	0	-0.045	-0.018	12.098	0.034	0.034	0.000	0.000	0.000	0.000
317	B	317	PRO	0	-0.021	-0.027	14.085	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	318	GLN	0	0.001	0.013	16.692	-0.024	-0.024	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.039	-0.026	17.665	0.023	0.023	0.000	0.000	0.000	0.000
320	B	320	VAL	0	-0.037	-0.011	19.722	0.021	0.021	0.000	0.000	0.000	0.000
321	B	321	THR	0	0.075	0.039	22.047	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	322	LYS	1	1.003	1.003	24.020	0.072	0.072	0.000	0.000	0.000	0.000
323	B	323	GLU	-1	-0.848	-0.937	26.402	-0.079	-0.079	0.000	0.000	0.000	0.000
324	B	324	GLN	0	0.044	0.024	25.193	-0.007	-0.007	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.015	-0.014	26.217	0.002	0.002	0.000	0.000	0.000	0.000
326	B	326	LEU	0	0.006	-0.002	28.235	0.003	0.003	0.000	0.000	0.000	0.000
327	B	327	THR	0	0.019	0.005	31.198	0.007	0.007	0.000	0.000	0.000	0.000
328	B	328	ASN	0	-0.035	-0.014	30.428	0.010	0.010	0.000	0.000	0.000	0.000
329	B	329	ILE	0	0.002	-0.008	30.346	0.002	0.002	0.000	0.000	0.000	0.000
330	B	330	GLU	-1	-0.800	-0.878	34.243	-0.051	-0.051	0.000	0.000	0.000	0.000
331	B	331	ILE	0	-0.001	-0.005	36.265	0.004	0.004	0.000	0.000	0.000	0.000
332	B	332	LEU	0	-0.020	-0.012	34.284	0.002	0.002	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.889	-0.961	37.480	-0.063	-0.063	0.000	0.000	0.000	0.000
334	B	334	ALA	0	-0.025	-0.005	40.105	0.003	0.003	0.000	0.000	0.000	0.000
335	B	335	GLY	0	-0.004	0.000	41.851	0.003	0.003	0.000	0.000	0.000	0.000
336	B	336	PHE	0	-0.071	-0.044	41.326	0.001	0.001	0.000	0.000	0.000	0.000
337	B	337	LEU	0	-0.009	0.001	43.976	0.001	0.001	0.000	0.000	0.000	0.000
338	B	338	ASN	0	-0.055	-0.029	46.955	0.003	0.003	0.000	0.000	0.000	0.000
339	B	339	PRO	0	-0.005	-0.009	49.324	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	340	SER	0	0.027	0.072	48.995	0.000	0.000	0.000	0.000	0.000	0.000
341	B	341	PRO	0	-0.028	-0.035	50.249	0.001	0.001	0.000	0.000	0.000	0.000
342	B	342	SER	0	0.008	-0.005	48.244	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	VAL	0	0.000	-0.003	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	344	TYR	0	-0.066	-0.037	40.825	0.002	0.002	0.000	0.000	0.000	0.000
345	B	345	HIS	0	-0.014	-0.013	44.695	0.000	0.000	0.000	0.000	0.000	0.000
346	B	346	LEU	0	-0.022	0.011	37.805	0.000	0.000	0.000	0.000	0.000	0.000
347	B	347	LYS	1	0.962	0.986	38.776	0.046	0.046	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.961	-0.987	34.902	-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:1:MET)