FMO DATABASE

FMODB ID: VQJ71

Calculation Name: 4BQQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BQQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9T221

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4501530.074919
FMO2-HF: Nuclear repulsion	4369638.641579
FMO2-HF: Total energy	-131891.43334
FMO2-MP2: Total energy	-132272.618291

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.
-3.846	1.475	2.181	-2.177	-5.328	-0.005

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 : -0.010 / q_NPA : 0.016

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	-0.043	-0.025	2.472	-0.599	2.537	0.466	-1.305	-2.298	-0.002
4	B	4	TYR	0	-0.020	-0.010	4.780	-0.683	-0.626	-0.001	-0.017	-0.040	0.000
5	B	5	ALA	0	0.038	0.011	8.446	0.260	0.260	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.016	0.022	10.141	-0.093	-0.093	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.000	0.009	13.824	0.037	0.037	0.000	0.000	0.000	0.000
8	B	8	TYR	0	-0.055	-0.037	16.160	0.014	0.014	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.772	-0.854	19.406	-0.085	-0.085	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.889	0.936	22.622	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	11	GLN	0	0.034	0.029	26.231	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.018	-0.027	29.419	0.011	0.011	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.841	0.886	30.534	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.924	-0.931	33.237	0.013	0.013	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.894	0.938	26.650	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.840	-0.933	33.095	0.022	0.022	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.034	-0.029	26.196	0.014	0.014	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.026	0.011	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.035	0.030	28.845	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.019	0.005	31.139	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.002	0.020	26.017	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	SER	0	0.037	0.015	28.098	0.006	0.006	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.039	-0.003	25.870	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.018	0.020	24.814	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.034	0.024	24.960	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	26	GLN	0	-0.081	-0.058	22.287	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.864	0.928	20.614	0.099	0.099	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.040	0.034	19.891	-0.020	-0.020	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.013	0.005	19.883	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.003	-0.018	16.657	-0.020	-0.020	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.859	-0.925	15.215	-0.289	-0.289	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.891	-0.935	15.442	-0.359	-0.359	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.809	0.888	12.645	0.299	0.299	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.015	-0.002	11.065	-0.086	-0.086	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.031	0.016	10.591	-0.168	-0.168	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.816	-0.891	11.995	-0.572	-0.572	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.051	-0.030	7.430	-0.078	-0.078	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.086	-0.041	7.191	-0.217	-0.217	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.895	0.939	7.990	0.403	0.403	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.865	-0.915	8.148	-0.990	-0.990	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.018	-0.011	2.716	-0.775	-0.455	1.036	-0.220	-1.136	-0.002
42	B	42	GLU	-1	-0.890	-0.933	5.148	-2.148	-2.080	-0.001	-0.002	-0.065	0.000
43	B	43	ARG	1	0.782	0.870	7.341	1.063	1.063	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.985	-0.976	5.070	-2.186	-2.073	-0.001	-0.003	-0.110	0.000
45	B	45	GLY	0	-0.027	-0.004	5.865	-0.182	-0.182	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.029	-0.006	2.493	-1.274	-0.600	0.640	-0.567	-0.747	0.000
47	B	47	ARG	1	0.922	0.959	2.912	4.521	5.188	0.038	0.026	-0.731	-0.001
48	B	48	PHE	0	0.050	0.010	3.919	-0.236	0.010	0.005	-0.088	-0.163	0.000
49	B	49	ARG	1	0.961	0.991	5.945	0.787	0.787	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.040	0.016	9.306	0.173	0.173	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.064	-0.045	11.690	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.021	0.026	14.516	0.034	0.034	0.000	0.000	0.000	0.000
53	B	53	HIS	0	-0.091	-0.073	16.616	0.044	0.044	0.000	0.000	0.000	0.000
54	B	54	PHE	0	-0.012	0.002	16.594	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.021	-0.055	20.915	0.007	0.007	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.816	-0.889	24.086	0.030	0.030	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.018	0.003	26.965	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	58	PRO	0	-0.020	-0.022	30.426	0.007	0.007	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.031	0.007	32.556	0.002	0.002	0.000	0.000	0.000	0.000
60	B	67	GLU	-1	-0.865	-0.927	31.906	0.030	0.030	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.835	0.921	24.774	-0.072	-0.072	0.000	0.000	0.000	0.000
62	B	69	PRO	0	0.033	0.015	26.758	0.010	0.010	0.000	0.000	0.000	0.000
63	B	70	GLU	-1	-0.759	-0.846	23.399	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	71	PHE	0	-0.023	-0.014	21.419	0.007	0.007	0.000	0.000	0.000	0.000
65	B	72	GLU	-1	-0.867	-0.953	21.931	0.142	0.142	0.000	0.000	0.000	0.000
66	B	73	ARG	1	0.779	0.863	21.257	0.053	0.053	0.000	0.000	0.000	0.000
67	B	74	ILE	0	0.008	0.014	15.600	0.014	0.014	0.000	0.000	0.000	0.000
68	B	75	LEU	0	0.016	0.007	17.589	0.044	0.044	0.000	0.000	0.000	0.000
69	B	76	ASN	0	-0.006	-0.010	18.620	0.063	0.063	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.799	-0.854	16.266	0.078	0.078	0.000	0.000	0.000	0.000
71	B	78	CYS	0	-0.060	-0.020	14.281	0.040	0.040	0.000	0.000	0.000	0.000
72	B	79	ARG	1	0.751	0.848	14.921	-0.145	-0.145	0.000	0.000	0.000	0.000
73	B	80	ALA	0	-0.075	-0.030	17.218	0.022	0.022	0.000	0.000	0.000	0.000
74	B	81	GLY	0	0.021	0.018	12.898	0.001	0.001	0.000	0.000	0.000	0.000
75	B	82	ARG	1	0.746	0.833	11.775	-0.085	-0.085	0.000	0.000	0.000	0.000
76	B	83	LEU	0	-0.046	-0.020	11.330	-0.129	-0.129	0.000	0.000	0.000	0.000
77	B	84	ASN	0	0.027	0.006	5.817	-0.378	-0.338	-0.001	-0.001	-0.038	0.000
78	B	85	MET	0	0.010	0.011	6.296	0.128	0.128	0.000	0.000	0.000	0.000
79	B	86	ILE	0	0.009	0.008	9.859	-0.139	-0.139	0.000	0.000	0.000	0.000
80	B	87	ILE	0	-0.032	-0.009	10.772	0.027	0.027	0.000	0.000	0.000	0.000
81	B	88	VAL	0	-0.003	-0.003	14.111	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	89	TYR	0	0.017	0.005	17.665	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	90	ASP	-1	-0.748	-0.859	20.232	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	91	VAL	0	0.048	0.001	18.775	0.008	0.008	0.000	0.000	0.000	0.000
85	B	92	SER	0	0.035	0.021	21.075	0.015	0.015	0.000	0.000	0.000	0.000
86	B	93	ARG	1	0.678	0.842	21.589	0.016	0.016	0.000	0.000	0.000	0.000
87	B	94	PHE	0	0.067	0.016	16.743	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	95	SER	0	-0.075	-0.021	22.918	0.005	0.005	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.791	0.893	26.549	-0.095	-0.095	0.000	0.000	0.000	0.000
90	B	97	LEU	0	-0.078	-0.048	29.444	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	98	LYS	1	0.911	0.945	31.698	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.037	0.020	26.731	0.007	0.007	0.000	0.000	0.000	0.000
93	B	100	MET	0	0.047	0.021	27.268	0.014	0.014	0.000	0.000	0.000	0.000
94	B	101	ASP	-1	-0.804	-0.882	28.111	0.099	0.099	0.000	0.000	0.000	0.000
95	B	102	ALA	0	0.054	0.018	23.423	0.007	0.007	0.000	0.000	0.000	0.000
96	B	103	ILE	0	0.000	0.002	23.345	0.023	0.023	0.000	0.000	0.000	0.000
97	B	104	PRO	0	-0.002	0.005	23.025	0.028	0.028	0.000	0.000	0.000	0.000
98	B	105	ILE	0	0.029	0.027	20.901	0.023	0.023	0.000	0.000	0.000	0.000
99	B	106	VAL	0	0.023	0.005	18.768	0.034	0.034	0.000	0.000	0.000	0.000
100	B	107	SER	0	-0.015	-0.023	17.953	0.055	0.055	0.000	0.000	0.000	0.000
101	B	108	GLU	-1	-0.851	-0.890	18.570	0.325	0.325	0.000	0.000	0.000	0.000
102	B	109	LEU	0	0.014	-0.004	15.451	0.047	0.047	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.050	-0.014	13.384	0.103	0.103	0.000	0.000	0.000	0.000
104	B	111	ALA	0	-0.021	-0.006	13.835	0.126	0.126	0.000	0.000	0.000	0.000
105	B	112	LEU	0	-0.046	-0.015	14.491	0.037	0.037	0.000	0.000	0.000	0.000
106	B	113	GLY	0	-0.024	-0.001	10.548	0.103	0.103	0.000	0.000	0.000	0.000
107	B	114	VAL	0	-0.050	-0.015	9.189	0.299	0.299	0.000	0.000	0.000	0.000
108	B	115	THR	0	-0.040	-0.023	8.041	0.051	0.051	0.000	0.000	0.000	0.000
109	B	116	ILE	0	0.011	0.004	10.243	-0.134	-0.134	0.000	0.000	0.000	0.000
110	B	117	VAL	0	-0.004	-0.008	9.947	0.000	0.000	0.000	0.000	0.000	0.000
111	B	118	SER	0	-0.047	-0.038	13.059	-0.037	-0.037	0.000	0.000	0.000	0.000
112	B	119	THR	0	-0.006	-0.020	16.694	-0.028	-0.028	0.000	0.000	0.000	0.000
113	B	120	GLN	0	-0.029	-0.013	17.607	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	121	GLU	-1	-0.815	-0.883	19.179	0.035	0.035	0.000	0.000	0.000	0.000
115	B	122	GLY	0	0.026	0.029	16.037	0.010	0.010	0.000	0.000	0.000	0.000
116	B	123	VAL	0	-0.038	-0.021	9.937	0.008	0.008	0.000	0.000	0.000	0.000
117	B	124	PHE	0	0.010	0.000	13.115	0.007	0.007	0.000	0.000	0.000	0.000
118	B	125	ARG	1	0.988	0.979	6.299	-0.824	-0.824	0.000	0.000	0.000	0.000
119	B	126	GLN	0	0.096	0.044	12.313	-0.101	-0.101	0.000	0.000	0.000	0.000
120	B	127	GLY	0	-0.036	-0.027	12.969	-0.081	-0.081	0.000	0.000	0.000	0.000
121	B	128	ASN	0	-0.007	-0.007	14.475	0.015	0.015	0.000	0.000	0.000	0.000
122	B	129	VAL	0	0.049	0.029	16.669	-0.058	-0.058	0.000	0.000	0.000	0.000
123	B	130	MET	0	0.013	-0.008	18.119	-0.035	-0.035	0.000	0.000	0.000	0.000
124	B	131	ASP	-1	-0.845	-0.899	18.682	0.177	0.177	0.000	0.000	0.000	0.000
125	B	132	LEU	0	-0.015	0.000	17.561	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	133	ILE	0	-0.010	-0.011	20.576	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	134	HIS	0	-0.001	-0.015	23.662	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	135	LEU	0	-0.024	0.001	21.286	-0.019	-0.019	0.000	0.000	0.000	0.000
129	B	136	ILE	0	0.014	0.002	22.200	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	137	MET	0	0.018	0.007	25.866	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	138	ARG	1	0.953	0.994	27.293	-0.044	-0.044	0.000	0.000	0.000	0.000
132	B	139	LEU	0	-0.028	-0.015	25.219	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	140	ASP	-1	-0.842	-0.933	29.522	0.064	0.064	0.000	0.000	0.000	0.000
134	B	141	ALA	0	-0.022	-0.016	31.846	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	142	SER	0	0.025	0.007	32.475	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	143	HIS	0	-0.010	0.009	30.082	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	144	LYS	1	0.888	0.943	35.279	-0.068	-0.068	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.912	-0.951	37.543	0.031	0.031	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.090	-0.060	36.743	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	147	SER	0	-0.061	-0.040	38.634	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	148	LEU	0	-0.017	-0.002	40.970	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	149	LYS	1	0.913	0.973	41.662	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	150	SER	0	-0.050	-0.009	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	159	LEU	0	0.000	-0.007	44.988	0.000	0.000	0.000	0.000	0.000	0.000
145	B	160	GLN	0	-0.033	-0.022	45.330	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	161	ARG	1	0.898	0.934	50.226	-0.023	-0.023	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.934	-0.952	46.534	0.037	0.037	0.000	0.000	0.000	0.000
148	B	163	LEU	0	-0.002	-0.007	50.899	0.001	0.001	0.000	0.000	0.000	0.000
149	B	164	GLY	0	0.030	0.023	53.479	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	165	GLY	0	0.003	0.008	54.391	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	166	TYR	0	-0.043	-0.045	53.774	0.003	0.003	0.000	0.000	0.000	0.000
152	B	167	VAL	0	0.007	0.011	48.936	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	168	GLY	0	0.042	0.005	50.516	0.003	0.003	0.000	0.000	0.000	0.000
154	B	169	GLY	0	-0.045	-0.012	51.489	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	170	LYS	1	0.974	0.979	53.017	-0.029	-0.029	0.000	0.000	0.000	0.000
156	B	171	ALA	0	0.074	0.060	54.919	0.002	0.002	0.000	0.000	0.000	0.000
157	B	172	PRO	0	-0.020	0.013	54.758	0.000	0.000	0.000	0.000	0.000	0.000
158	B	173	TYR	0	0.035	-0.013	56.528	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	174	GLY	0	0.031	0.010	59.037	0.001	0.001	0.000	0.000	0.000	0.000
160	B	175	PHE	0	-0.029	-0.027	59.413	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.821	-0.890	61.690	0.021	0.021	0.000	0.000	0.000	0.000
162	B	177	LEU	0	-0.076	-0.043	56.817	0.001	0.001	0.000	0.000	0.000	0.000
163	B	178	VAL	0	0.055	0.033	61.307	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	179	SER	0	0.004	0.005	62.152	0.001	0.001	0.000	0.000	0.000	0.000
165	B	180	GLU	-1	-0.785	-0.887	62.374	0.021	0.021	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.033	-0.016	62.193	0.000	0.000	0.000	0.000	0.000	0.000
167	B	182	LYS	1	0.910	0.953	59.639	-0.021	-0.021	0.000	0.000	0.000	0.000
168	B	183	GLU	-1	-0.844	-0.919	61.846	0.011	0.011	0.000	0.000	0.000	0.000
169	B	184	ILE	0	-0.030	-0.013	57.260	0.001	0.001	0.000	0.000	0.000	0.000
170	B	185	THR	0	0.024	0.014	60.613	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.961	0.977	52.523	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	187	ASN	0	-0.008	-0.016	53.210	0.000	0.000	0.000	0.000	0.000	0.000
173	B	188	GLY	0	0.046	0.029	57.701	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	189	ARG	1	0.948	0.980	58.660	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	190	MET	0	0.007	0.010	60.634	0.001	0.001	0.000	0.000	0.000	0.000
176	B	191	VAL	0	-0.066	-0.044	57.747	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	192	ASN	0	0.019	0.008	60.989	0.001	0.001	0.000	0.000	0.000	0.000
178	B	193	VAL	0	-0.021	-0.012	56.125	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	194	VAL	0	0.013	0.016	59.287	0.001	0.001	0.000	0.000	0.000	0.000
180	B	195	ILE	0	-0.043	-0.031	56.860	0.001	0.001	0.000	0.000	0.000	0.000
181	B	196	ASN	0	0.004	0.002	57.454	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	197	LYS	1	0.812	0.888	58.035	-0.021	-0.021	0.000	0.000	0.000	0.000
183	B	198	LEU	0	-0.034	-0.014	56.359	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	199	ALA	0	0.047	0.024	60.609	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	HIS	0	-0.023	-0.029	63.554	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	SER	0	-0.055	-0.033	63.984	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	202	THR	0	-0.015	-0.032	65.805	0.000	0.000	0.000	0.000	0.000	0.000
188	B	203	THR	0	-0.030	-0.017	66.296	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	204	PRO	0	0.007	0.001	68.554	0.001	0.001	0.000	0.000	0.000	0.000
190	B	205	LEU	0	-0.065	-0.022	66.330	0.000	0.000	0.000	0.000	0.000	0.000
191	B	206	THR	0	-0.022	-0.024	69.806	0.000	0.000	0.000	0.000	0.000	0.000
192	B	207	GLY	0	0.023	0.023	70.764	0.000	0.000	0.000	0.000	0.000	0.000
193	B	208	PRO	0	-0.014	0.001	71.236	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	209	PHE	0	-0.058	-0.037	69.378	0.000	0.000	0.000	0.000	0.000	0.000
195	B	210	GLU	-1	-0.888	-0.930	71.713	0.020	0.020	0.000	0.000	0.000	0.000
196	B	211	PHE	0	0.048	0.027	68.830	0.000	0.000	0.000	0.000	0.000	0.000
197	B	212	GLU	-1	-0.753	-0.849	62.698	0.029	0.029	0.000	0.000	0.000	0.000
198	B	213	PRO	0	0.024	-0.006	65.364	0.001	0.001	0.000	0.000	0.000	0.000
199	B	214	ASP	-1	-0.808	-0.894	66.360	0.026	0.026	0.000	0.000	0.000	0.000
200	B	215	VAL	0	-0.011	0.005	64.663	0.001	0.001	0.000	0.000	0.000	0.000
201	B	216	ILE	0	-0.010	0.000	61.441	0.001	0.001	0.000	0.000	0.000	0.000
202	B	217	ARG	1	0.863	0.910	64.423	-0.026	-0.026	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.058	-0.042	66.212	0.001	0.001	0.000	0.000	0.000	0.000
204	B	219	TRP	0	0.012	-0.036	59.856	0.001	0.001	0.000	0.000	0.000	0.000
205	B	220	TRP	0	-0.027	-0.033	62.460	0.002	0.002	0.000	0.000	0.000	0.000
206	B	221	ARG	1	0.941	0.976	65.528	-0.028	-0.028	0.000	0.000	0.000	0.000
207	B	222	GLU	-1	-0.821	-0.875	66.944	0.031	0.031	0.000	0.000	0.000	0.000
208	B	223	ILE	0	-0.070	-0.027	61.407	0.001	0.001	0.000	0.000	0.000	0.000
209	B	224	LYS	1	0.777	0.884	65.429	-0.036	-0.036	0.000	0.000	0.000	0.000
210	B	225	THR	0	-0.059	-0.028	65.252	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	HIS	0	0.080	0.042	67.163	0.000	0.000	0.000	0.000	0.000	0.000
212	B	227	LYS	1	0.913	0.955	68.823	-0.035	-0.035	0.000	0.000	0.000	0.000
213	B	242	GLY	0	0.051	0.022	66.255	0.000	0.000	0.000	0.000	0.000	0.000
214	B	243	SER	0	-0.024	-0.018	61.338	0.002	0.002	0.000	0.000	0.000	0.000
215	B	244	ILE	0	0.075	0.030	57.182	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	245	THR	0	0.016	0.000	58.621	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	246	GLY	0	-0.027	-0.010	60.568	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	247	LEU	0	0.032	0.022	62.403	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	248	CYS	0	-0.026	-0.003	59.967	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	249	LYS	1	0.958	0.971	62.569	-0.037	-0.037	0.000	0.000	0.000	0.000
221	B	250	ARG	1	0.841	0.900	64.981	-0.032	-0.032	0.000	0.000	0.000	0.000
222	B	251	MET	0	0.001	0.049	63.231	0.000	0.000	0.000	0.000	0.000	0.000
223	B	252	ASP	-1	-0.873	-0.935	63.062	0.030	0.030	0.000	0.000	0.000	0.000
224	B	253	ALA	0	-0.082	-0.035	66.407	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	254	ASP	-1	-0.931	-0.967	69.898	0.026	0.026	0.000	0.000	0.000	0.000
226	B	255	ALA	0	-0.018	-0.004	69.096	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	256	VAL	0	0.012	-0.009	66.112	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	257	PRO	0	0.006	0.025	65.793	0.001	0.001	0.000	0.000	0.000	0.000
229	B	258	THR	0	-0.029	-0.008	60.276	0.001	0.001	0.000	0.000	0.000	0.000
230	B	259	ARG	1	0.723	0.803	58.606	-0.029	-0.029	0.000	0.000	0.000	0.000
231	B	260	GLY	0	0.011	0.017	60.428	0.000	0.000	0.000	0.000	0.000	0.000
232	B	270	SER	0	-0.024	-0.029	59.203	0.001	0.001	0.000	0.000	0.000	0.000
233	B	271	ALA	0	0.034	0.031	59.013	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	272	TRP	0	-0.015	-0.016	58.560	0.003	0.003	0.000	0.000	0.000	0.000
235	B	273	ASP	-1	-0.812	-0.899	53.348	0.048	0.048	0.000	0.000	0.000	0.000
236	B	274	PRO	0	0.048	-0.012	55.204	0.000	0.000	0.000	0.000	0.000	0.000
237	B	275	ALA	0	-0.039	-0.026	50.715	0.001	0.001	0.000	0.000	0.000	0.000
238	B	276	THR	0	-0.044	-0.026	52.719	0.001	0.001	0.000	0.000	0.000	0.000
239	B	277	VAL	0	0.048	0.032	54.363	0.000	0.000	0.000	0.000	0.000	0.000
240	B	278	MET	0	-0.031	-0.016	52.638	0.001	0.001	0.000	0.000	0.000	0.000
241	B	279	ARG	1	0.909	0.956	50.070	-0.044	-0.044	0.000	0.000	0.000	0.000
242	B	280	ILE	0	0.001	0.014	52.788	0.000	0.000	0.000	0.000	0.000	0.000
243	B	281	LEU	0	0.020	0.014	55.976	0.000	0.000	0.000	0.000	0.000	0.000
244	B	282	ARG	1	0.791	0.886	51.467	-0.059	-0.059	0.000	0.000	0.000	0.000
245	B	283	ASP	-1	-0.788	-0.860	53.615	0.044	0.044	0.000	0.000	0.000	0.000
246	B	284	PRO	0	0.051	0.011	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	285	ARG	1	0.849	0.909	52.644	-0.042	-0.042	0.000	0.000	0.000	0.000
248	B	286	ILE	0	-0.022	-0.001	57.543	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	287	ALA	0	-0.006	0.002	59.357	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	288	GLY	0	0.028	0.015	60.706	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	289	PHE	0	-0.005	0.002	56.479	0.000	0.000	0.000	0.000	0.000	0.000
252	B	290	ALA	0	0.027	0.008	54.933	0.000	0.000	0.000	0.000	0.000	0.000
253	B	291	ALA	0	0.003	-0.012	51.550	0.002	0.002	0.000	0.000	0.000	0.000
254	B	292	GLU	-1	-0.839	-0.870	44.074	0.059	0.059	0.000	0.000	0.000	0.000
255	B	293	VAL	0	-0.032	-0.031	47.220	0.002	0.002	0.000	0.000	0.000	0.000
256	B	294	ILE	0	0.003	0.021	42.138	0.001	0.001	0.000	0.000	0.000	0.000
257	B	295	TYR	0	0.030	0.007	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	296	LYS	1	0.930	0.971	40.191	-0.070	-0.070	0.000	0.000	0.000	0.000
259	B	297	LYS	1	0.890	0.955	35.704	-0.092	-0.092	0.000	0.000	0.000	0.000
260	B	298	LYS	1	0.946	0.978	34.008	-0.057	-0.057	0.000	0.000	0.000	0.000
261	B	299	PRO	0	0.045	0.014	29.966	0.001	0.001	0.000	0.000	0.000	0.000
262	B	300	ASP	-1	-0.744	-0.844	29.468	0.090	0.090	0.000	0.000	0.000	0.000
263	B	301	GLY	0	0.032	0.027	30.485	0.002	0.002	0.000	0.000	0.000	0.000
264	B	302	THR	0	-0.081	-0.080	32.907	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	303	PRO	0	-0.016	0.003	35.543	0.003	0.003	0.000	0.000	0.000	0.000
266	B	304	THR	0	-0.052	-0.044	38.954	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	305	THR	0	0.029	0.003	41.139	0.000	0.000	0.000	0.000	0.000	0.000
268	B	306	LYS	1	0.920	0.959	43.334	-0.058	-0.058	0.000	0.000	0.000	0.000
269	B	307	ILE	0	0.029	0.021	44.217	0.003	0.003	0.000	0.000	0.000	0.000
270	B	308	GLU	-1	-0.924	-0.982	40.270	0.087	0.087	0.000	0.000	0.000	0.000
271	B	309	GLY	0	0.008	0.000	44.700	0.001	0.001	0.000	0.000	0.000	0.000
272	B	310	TYR	0	-0.083	-0.052	47.100	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	311	ARG	1	0.881	0.928	42.279	-0.066	-0.066	0.000	0.000	0.000	0.000
274	B	312	ILE	0	-0.017	-0.013	48.297	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	313	GLN	0	-0.016	-0.008	50.590	0.000	0.000	0.000	0.000	0.000	0.000
276	B	314	ARG	1	0.835	0.905	50.684	-0.056	-0.056	0.000	0.000	0.000	0.000
277	B	315	ASP	-1	-0.787	-0.871	52.607	0.039	0.039	0.000	0.000	0.000	0.000
278	B	316	PRO	0	-0.003	-0.009	50.831	0.002	0.002	0.000	0.000	0.000	0.000
279	B	317	ILE	0	-0.020	0.002	51.851	0.002	0.002	0.000	0.000	0.000	0.000
280	B	318	THR	0	-0.072	-0.073	54.519	0.001	0.001	0.000	0.000	0.000	0.000
281	B	319	LEU	0	-0.002	0.007	50.726	0.001	0.001	0.000	0.000	0.000	0.000
282	B	320	ARG	1	0.945	0.975	54.220	-0.037	-0.037	0.000	0.000	0.000	0.000
283	B	321	PRO	0	-0.034	-0.020	55.643	0.000	0.000	0.000	0.000	0.000	0.000
284	B	322	VAL	0	0.029	0.018	55.193	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	323	GLU	-1	-0.963	-0.978	57.509	0.034	0.034	0.000	0.000	0.000	0.000
286	B	324	LEU	0	-0.056	-0.035	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	325	ASP	-1	-0.801	-0.900	60.907	0.025	0.025	0.000	0.000	0.000	0.000
288	B	326	CYS	0	-0.113	-0.042	63.077	0.000	0.000	0.000	0.000	0.000	0.000
289	B	327	GLY	0	0.040	0.042	64.427	0.000	0.000	0.000	0.000	0.000	0.000
290	B	328	PRO	0	0.006	-0.003	63.621	0.000	0.000	0.000	0.000	0.000	0.000
291	B	329	ILE	0	-0.048	-0.001	62.342	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	330	ILE	0	-0.064	-0.046	62.757	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	331	GLU	-1	-0.838	-0.928	63.979	0.032	0.032	0.000	0.000	0.000	0.000
294	B	332	PRO	0	0.070	0.029	61.932	0.002	0.002	0.000	0.000	0.000	0.000
295	B	333	ALA	0	-0.019	-0.010	62.221	0.002	0.002	0.000	0.000	0.000	0.000
296	B	334	GLU	-1	-0.778	-0.862	63.667	0.038	0.038	0.000	0.000	0.000	0.000
297	B	335	TRP	0	0.013	0.021	54.358	0.002	0.002	0.000	0.000	0.000	0.000
298	B	336	TYR	0	-0.005	-0.015	56.042	0.003	0.003	0.000	0.000	0.000	0.000
299	B	337	GLU	-1	-0.868	-0.920	59.219	0.042	0.042	0.000	0.000	0.000	0.000
300	B	338	LEU	0	0.021	0.015	58.796	0.001	0.001	0.000	0.000	0.000	0.000
301	B	339	GLN	0	-0.027	-0.017	54.862	0.005	0.005	0.000	0.000	0.000	0.000
302	B	340	ALA	0	0.020	0.009	55.842	0.003	0.003	0.000	0.000	0.000	0.000
303	B	341	TRP	0	0.003	0.005	57.553	0.002	0.002	0.000	0.000	0.000	0.000
304	B	342	LEU	0	-0.013	-0.017	54.683	0.001	0.001	0.000	0.000	0.000	0.000
305	B	343	ASP	-1	-0.788	-0.865	52.938	0.065	0.065	0.000	0.000	0.000	0.000
306	B	344	GLY	0	-0.034	-0.013	53.668	0.002	0.002	0.000	0.000	0.000	0.000
307	B	345	ARG	1	0.950	0.980	53.245	-0.054	-0.054	0.000	0.000	0.000	0.000
308	B	346	GLY	0	-0.058	-0.032	51.841	0.001	0.001	0.000	0.000	0.000	0.000
309	B	347	ARG	1	0.913	0.954	50.636	-0.065	-0.065	0.000	0.000	0.000	0.000
310	B	348	GLY	0	0.015	0.032	52.197	0.001	0.001	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.897	0.931	54.999	-0.059	-0.059	0.000	0.000	0.000	0.000
312	B	350	GLY	0	0.028	0.027	56.628	0.001	0.001	0.000	0.000	0.000	0.000
313	B	351	LEU	0	-0.031	-0.006	54.394	0.001	0.001	0.000	0.000	0.000	0.000
314	B	352	SER	0	0.033	-0.002	58.518	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	353	ARG	1	1.037	1.000	60.032	-0.041	-0.041	0.000	0.000	0.000	0.000
316	B	354	GLY	0	0.028	0.011	59.967	0.000	0.000	0.000	0.000	0.000	0.000
317	B	355	GLN	0	0.059	0.039	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	356	ALA	0	0.010	0.016	55.592	0.002	0.002	0.000	0.000	0.000	0.000
319	B	357	ILE	0	-0.008	-0.005	56.629	0.001	0.001	0.000	0.000	0.000	0.000
320	B	358	LEU	0	0.011	0.005	52.504	0.000	0.000	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.012	-0.001	51.854	0.003	0.003	0.000	0.000	0.000	0.000
322	B	360	ALA	0	-0.014	-0.014	51.748	0.001	0.001	0.000	0.000	0.000	0.000
323	B	361	MET	0	-0.023	-0.013	52.643	0.000	0.000	0.000	0.000	0.000	0.000
324	B	362	ASP	-1	-0.905	-0.945	47.197	0.084	0.084	0.000	0.000	0.000	0.000
325	B	363	LYS	1	0.875	0.911	47.689	-0.061	-0.061	0.000	0.000	0.000	0.000
326	B	364	LEU	0	-0.001	0.011	47.975	0.001	0.001	0.000	0.000	0.000	0.000
327	B	365	TYR	0	0.019	-0.002	46.754	0.000	0.000	0.000	0.000	0.000	0.000
328	B	366	CYS	0	-0.025	-0.004	43.665	0.004	0.004	0.000	0.000	0.000	0.000
329	B	367	GLU	-1	-0.822	-0.902	43.646	0.061	0.061	0.000	0.000	0.000	0.000
330	B	368	CYS	0	-0.078	-0.049	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	369	GLY	0	0.004	0.016	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	370	ALA	0	-0.084	-0.023	40.434	0.001	0.001	0.000	0.000	0.000	0.000

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