FMO DATABASE

FMODB ID: 724YK

Calculation Name: 1ZA6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZA6

Chain ID: B

ChEMBL ID:

UniProt ID: Q6GMX6

Base Structure: X-ray

Registration Date: 2023-06-26

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3786770.501276
FMO2-HF: Nuclear repulsion	3663037.400395
FMO2-HF: Total energy	-123733.100881
FMO2-MP2: Total energy	-124095.116897

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:GLN)

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

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.
-1.675	0.188	0.029	-0.7	-1.192	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.014

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	GLN	0	-0.071	-0.035	3.732	-1.794	-0.355	-0.006	-0.535	-0.897	0.001
4	B	4	LEU	0	-0.001	0.007	5.979	0.527	0.527	0.000	0.000	0.000	0.000
5	B	5	VAL	0	0.001	0.007	9.491	-0.059	-0.059	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.015	-0.037	11.835	0.081	0.081	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.012	0.003	15.438	-0.023	-0.023	0.000	0.000	0.000	0.000
8	B	8	GLY	0	-0.009	-0.010	18.550	-0.025	-0.025	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.023	-0.016	20.696	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.924	-0.961	23.158	-0.044	-0.044	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.028	-0.008	26.679	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.017	0.005	29.294	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.954	0.979	32.084	0.022	0.022	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.047	0.021	35.299	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.027	-0.008	36.818	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.035	-0.014	34.160	0.006	0.006	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.015	-0.005	31.684	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.014	0.015	26.012	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.936	0.977	23.727	-0.075	-0.075	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.013	0.038	19.416	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.038	0.008	17.833	0.012	0.012	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.054	-0.004	14.326	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.928	0.961	11.236	-0.071	-0.071	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.020	0.022	9.841	-0.178	-0.178	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.011	-0.016	6.082	0.076	0.076	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.071	0.033	3.347	-1.434	-1.173	0.037	-0.169	-0.130	0.000
27	B	27	TYR	0	-0.014	-0.029	3.876	0.755	0.918	-0.002	0.004	-0.165	0.000
28	B	28	THR	0	0.050	0.033	6.999	-0.058	-0.058	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.022	0.009	10.615	-0.188	-0.188	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.000	-0.009	12.360	-0.124	-0.124	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.865	-0.908	12.300	0.904	0.904	0.000	0.000	0.000	0.000
32	B	32	HIS	0	-0.139	-0.089	11.076	0.016	0.016	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.011	0.027	14.998	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.016	-0.021	13.473	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.030	0.017	17.009	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.032	0.006	17.924	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.008	-0.007	19.255	0.011	0.011	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.889	0.976	21.198	0.025	0.025	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.019	0.003	21.850	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.002	-0.003	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.033	-0.002	26.981	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.008	0.012	26.623	0.007	0.007	0.000	0.000	0.000	0.000
43	B	43	GLN	0	0.000	-0.028	26.937	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.953	0.986	27.350	0.041	0.041	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.059	0.037	21.149	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.910	-0.955	25.222	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.021	-0.008	21.915	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.005	-0.031	23.428	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.033	-0.003	23.661	0.005	0.005	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.081	-0.039	20.852	-0.016	-0.016	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.044	0.006	20.795	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.006	-0.018	19.637	0.019	0.019	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.031	0.011	16.178	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.085	0.018	18.314	0.045	0.045	0.000	0.000	0.000	0.000
55	B	55	ASN	0	-0.068	-0.039	20.110	-0.030	-0.030	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.908	-0.957	22.495	0.223	0.223	0.000	0.000	0.000	0.000
57	B	57	ASP	-1	-0.857	-0.906	24.074	0.142	0.142	0.000	0.000	0.000	0.000
58	B	58	PHE	0	-0.054	-0.037	23.949	0.003	0.003	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.969	1.004	25.658	-0.086	-0.086	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.000	0.032	26.291	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.023	0.038	28.046	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.878	-0.983	29.670	0.043	0.043	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.886	0.958	31.288	0.016	0.016	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.037	-0.032	28.199	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.924	0.994	30.992	-0.050	-0.050	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.024	0.015	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	LYS	1	0.746	0.872	30.407	0.005	0.005	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.007	-0.008	26.973	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.013	-0.001	27.807	0.004	0.004	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.054	-0.027	22.701	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.026	0.010	22.979	0.006	0.006	0.000	0.000	0.000	0.000
72	B	72	ALA	0	-0.012	-0.015	18.704	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.796	-0.829	18.938	0.286	0.286	0.000	0.000	0.000	0.000
74	B	74	THR	0	0.087	-0.007	16.593	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.089	-0.039	15.992	0.053	0.053	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.025	-0.020	16.283	0.042	0.042	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.005	-0.017	11.068	0.070	0.070	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.081	-0.051	13.181	-0.092	-0.092	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.007	0.013	15.782	0.021	0.021	0.000	0.000	0.000	0.000
80	B	80	TYR	0	-0.025	-0.038	18.057	-0.050	-0.050	0.000	0.000	0.000	0.000
81	B	81	VAL	0	0.009	0.016	21.085	0.012	0.012	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.937	-0.981	23.608	0.040	0.040	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.043	-0.023	25.245	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.062	0.022	28.979	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.027	-0.017	32.760	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.082	-0.032	30.147	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.995	0.989	34.019	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.073	0.043	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.891	-0.941	33.310	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.812	-0.902	30.483	-0.021	-0.021	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.040	-0.004	29.047	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.058	-0.040	26.283	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.027	0.008	20.447	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.001	-0.037	21.694	0.011	0.011	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.034	0.031	15.845	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.015	-0.011	13.443	-0.035	-0.035	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.959	1.008	7.783	-0.774	-0.774	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.005	0.004	13.659	0.002	0.002	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.052	0.019	16.003	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.040	0.002	13.824	-0.071	-0.071	0.000	0.000	0.000	0.000
101	B	102	MET	0	-0.022	-0.012	14.493	0.033	0.033	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.002	0.013	10.833	-0.050	-0.050	0.000	0.000	0.000	0.000
103	B	104	TYR	0	0.002	-0.014	5.376	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.028	-0.033	9.965	0.052	0.052	0.000	0.000	0.000	0.000
105	B	106	GLY	0	0.034	0.030	10.457	-0.103	-0.103	0.000	0.000	0.000	0.000
106	B	107	GLN	0	0.035	0.036	12.596	-0.060	-0.060	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.012	-0.009	14.008	0.022	0.022	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.048	-0.029	17.429	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	110	LEU	0	-0.021	-0.026	20.236	0.017	0.017	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.047	0.033	23.536	0.004	0.004	0.000	0.000	0.000	0.000
111	B	112	THR	0	-0.011	-0.022	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	VAL	0	0.023	0.022	29.706	0.005	0.005	0.000	0.000	0.000	0.000
113	B	114	SER	0	-0.006	-0.011	32.774	0.001	0.001	0.000	0.000	0.000	0.000
114	B	115	SER	0	-0.020	-0.022	35.593	0.003	0.003	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.006	0.004	36.577	0.002	0.002	0.000	0.000	0.000	0.000
116	B	117	SER	0	0.034	0.023	35.774	0.000	0.000	0.000	0.000	0.000	0.000
117	B	118	THR	0	-0.040	-0.016	31.319	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	LYS	1	0.897	0.927	33.075	0.081	0.081	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.058	0.047	32.136	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.036	-0.044	30.479	0.005	0.005	0.000	0.000	0.000	0.000
121	B	122	SER	0	-0.015	-0.003	33.587	0.004	0.004	0.000	0.000	0.000	0.000
122	B	123	VAL	0	-0.011	-0.007	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	124	PHE	0	0.005	0.007	35.272	0.003	0.003	0.000	0.000	0.000	0.000
124	B	125	PRO	0	-0.012	-0.011	36.623	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.023	0.017	35.601	0.007	0.007	0.000	0.000	0.000	0.000
126	B	127	ALA	0	0.020	-0.004	38.409	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	128	PRO	0	0.026	0.007	39.445	0.003	0.003	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.004	0.014	41.737	0.006	0.006	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.069	0.062	44.955	0.004	0.004	0.000	0.000	0.000	0.000
130	B	131	LYS	1	1.005	1.003	44.736	0.092	0.092	0.000	0.000	0.000	0.000
131	B	132	SER	0	0.024	0.022	45.699	0.003	0.003	0.000	0.000	0.000	0.000
132	B	133	THR	0	-0.034	-0.060	47.145	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	SER	0	0.009	0.006	43.076	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	GLY	0	-0.004	0.020	44.746	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	136	GLY	0	-0.009	-0.003	42.483	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	137	THR	0	-0.021	-0.024	37.334	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	138	ALA	0	-0.045	-0.015	39.042	0.006	0.006	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.026	0.020	36.978	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	140	LEU	0	-0.034	-0.003	34.222	0.009	0.009	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.075	-0.010	33.791	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	142	CYS	0	-0.086	-0.001	29.225	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.013	0.011	33.675	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	144	VAL	0	-0.009	-0.008	30.078	0.005	0.005	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.883	0.931	33.356	0.080	0.080	0.000	0.000	0.000	0.000
145	B	146	ASP	-1	-0.831	-0.918	36.102	-0.075	-0.075	0.000	0.000	0.000	0.000
146	B	147	TYR	0	0.021	0.043	29.157	0.001	0.001	0.000	0.000	0.000	0.000
147	B	148	PHE	0	0.046	0.043	32.078	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	149	PRO	0	0.037	0.021	28.378	0.004	0.004	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.878	-0.944	26.569	-0.144	-0.144	0.000	0.000	0.000	0.000
150	B	151	PRO	0	-0.008	-0.017	22.375	0.007	0.007	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.011	0.000	25.491	0.005	0.005	0.000	0.000	0.000	0.000
152	B	153	THR	0	-0.024	-0.033	20.390	-0.021	-0.021	0.000	0.000	0.000	0.000
153	B	154	VAL	0	-0.023	0.001	23.796	0.007	0.007	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.001	0.015	22.888	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	156	TRP	0	0.033	0.016	24.653	0.029	0.029	0.000	0.000	0.000	0.000
156	B	157	ASN	0	0.017	-0.021	25.761	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	158	SER	0	0.012	0.000	24.206	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	159	GLY	0	-0.017	0.005	21.390	-0.016	-0.016	0.000	0.000	0.000	0.000
159	B	160	ALA	0	-0.010	0.013	22.205	-0.020	-0.020	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.055	-0.024	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	162	THR	0	0.032	0.010	21.719	0.007	0.007	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.004	-0.021	24.689	0.008	0.008	0.000	0.000	0.000	0.000
163	B	164	GLY	0	0.040	0.020	26.857	0.014	0.014	0.000	0.000	0.000	0.000
164	B	165	VAL	0	-0.021	-0.001	26.125	0.016	0.016	0.000	0.000	0.000	0.000
165	B	166	HIS	0	0.004	0.003	27.388	-0.014	-0.014	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.002	0.006	25.887	0.013	0.013	0.000	0.000	0.000	0.000
167	B	168	PHE	0	-0.045	-0.023	27.452	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.023	-0.001	28.116	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	170	ALA	0	0.019	0.018	28.968	0.007	0.007	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.009	0.000	30.848	0.004	0.004	0.000	0.000	0.000	0.000
171	B	172	LEU	0	0.001	-0.018	34.319	0.001	0.001	0.000	0.000	0.000	0.000
172	B	173	GLN	0	-0.084	-0.065	35.967	0.004	0.004	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.036	0.009	39.344	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.005	0.000	39.945	0.003	0.003	0.000	0.000	0.000	0.000
175	B	176	GLY	0	0.093	0.046	39.052	0.004	0.004	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.100	-0.027	36.040	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	178	TYR	0	0.015	0.045	30.731	0.002	0.002	0.000	0.000	0.000	0.000
178	B	179	SER	0	-0.023	-0.034	34.018	0.001	0.001	0.000	0.000	0.000	0.000
179	B	180	LEU	0	0.036	0.032	28.128	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.012	-0.002	32.593	0.004	0.004	0.000	0.000	0.000	0.000
181	B	182	SER	0	0.003	-0.010	27.934	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.006	0.003	30.886	0.006	0.006	0.000	0.000	0.000	0.000
183	B	184	VAL	0	0.031	0.016	30.198	-0.014	-0.014	0.000	0.000	0.000	0.000
184	B	185	THR	0	-0.011	0.007	32.084	0.015	0.015	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.028	0.018	33.124	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.005	0.006	35.412	0.010	0.010	0.000	0.000	0.000	0.000
187	B	188	SER	0	0.042	-0.043	38.350	0.002	0.002	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.054	-0.007	40.118	0.004	0.004	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.053	0.031	36.782	0.000	0.000	0.000	0.000	0.000	0.000
190	B	191	LEU	0	0.006	0.012	38.815	0.002	0.002	0.000	0.000	0.000	0.000
191	B	192	GLY	0	0.016	0.014	40.016	0.005	0.005	0.000	0.000	0.000	0.000
192	B	193	THR	0	-0.051	0.005	39.123	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.007	-0.019	33.174	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.006	0.008	33.913	0.009	0.009	0.000	0.000	0.000	0.000
195	B	196	TYR	0	-0.007	-0.022	32.052	-0.015	-0.015	0.000	0.000	0.000	0.000
196	B	197	ILE	0	-0.008	-0.011	29.830	0.012	0.012	0.000	0.000	0.000	0.000
197	B	199	ASN	0	-0.004	-0.017	25.465	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	200	VAL	0	-0.036	-0.018	26.104	-0.015	-0.015	0.000	0.000	0.000	0.000
199	B	201	ASN	0	0.004	-0.016	23.675	0.011	0.011	0.000	0.000	0.000	0.000
200	B	202	HIS	0	0.056	0.022	25.039	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	203	LYS	1	0.995	0.985	19.179	0.261	0.261	0.000	0.000	0.000	0.000
202	B	204	PRO	0	0.024	0.023	24.555	0.013	0.013	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.034	0.024	27.145	0.013	0.013	0.000	0.000	0.000	0.000
204	B	206	ASN	0	-0.033	-0.018	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	207	THR	0	-0.008	-0.019	27.885	0.005	0.005	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.877	0.926	25.420	0.134	0.134	0.000	0.000	0.000	0.000
207	B	209	VAL	0	-0.038	-0.016	28.591	0.012	0.012	0.000	0.000	0.000	0.000
208	B	210	ASP	-1	-0.787	-0.903	28.626	-0.177	-0.177	0.000	0.000	0.000	0.000
209	B	211	LYS	1	0.907	0.976	31.425	0.112	0.112	0.000	0.000	0.000	0.000
210	B	212	LYS	1	0.926	0.957	33.442	0.104	0.104	0.000	0.000	0.000	0.000
211	B	213	VAL	0	-0.050	-0.027	35.149	0.010	0.010	0.000	0.000	0.000	0.000
212	B	214	GLU	-1	-0.882	-0.954	37.322	-0.107	-0.107	0.000	0.000	0.000	0.000
213	B	215	PRO	0	-0.032	-0.034	40.322	0.002	0.002	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.981	0.997	43.085	0.092	0.092	0.000	0.000	0.000	0.000
215	B	217	SER	0	0.022	0.018	45.855	0.000	0.000	0.000	0.000	0.000	0.000
216	B	218	CYS	0	-0.019	0.001	48.768	0.003	0.003	0.000	0.000	0.000	0.000
217	B	239	GLN	0	-0.014	-0.026	62.403	0.001	0.001	0.000	0.000	0.000	0.000
218	B	240	PRO	0	0.004	0.017	63.523	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	241	ARG	1	0.806	0.876	55.314	0.066	0.066	0.000	0.000	0.000	0.000
220	B	242	GLU	-1	-0.859	-0.954	60.679	-0.054	-0.054	0.000	0.000	0.000	0.000
221	B	243	PRO	0	0.004	0.006	59.882	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	244	GLN	0	-0.051	-0.015	55.290	0.000	0.000	0.000	0.000	0.000	0.000
223	B	245	VAL	0	0.071	0.034	58.308	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	246	TYR	0	-0.049	-0.026	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	247	THR	0	-0.007	0.011	57.020	0.000	0.000	0.000	0.000	0.000	0.000
226	B	248	LEU	0	-0.013	-0.022	53.752	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	249	PRO	0	0.008	0.005	54.581	0.002	0.002	0.000	0.000	0.000	0.000
228	B	250	PRO	0	0.022	0.020	56.661	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	251	SER	0	0.019	0.013	53.886	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	252	ARG	1	0.985	0.972	51.577	0.073	0.073	0.000	0.000	0.000	0.000
231	B	253	ASP	-1	-0.847	-0.905	52.786	-0.079	-0.079	0.000	0.000	0.000	0.000
232	B	254	GLU	-1	-0.794	-0.833	54.939	-0.060	-0.060	0.000	0.000	0.000	0.000
233	B	255	LEU	0	-0.028	-0.009	56.438	0.003	0.003	0.000	0.000	0.000	0.000
234	B	256	THR	0	-0.003	-0.002	57.676	0.002	0.002	0.000	0.000	0.000	0.000
235	B	257	LYS	1	0.879	0.939	60.184	0.061	0.061	0.000	0.000	0.000	0.000
236	B	258	ASN	0	-0.009	0.000	63.179	0.000	0.000	0.000	0.000	0.000	0.000
237	B	259	GLN	0	-0.036	-0.045	66.208	0.000	0.000	0.000	0.000	0.000	0.000
238	B	260	VAL	0	-0.066	-0.010	61.478	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	261	SER	0	-0.053	-0.130	61.154	0.001	0.001	0.000	0.000	0.000	0.000
240	B	262	LEU	0	-0.052	-0.008	60.572	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	263	THR	0	0.004	0.003	58.029	0.001	0.001	0.000	0.000	0.000	0.000
242	B	264	CYS	0	-0.087	-0.006	59.487	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	265	LEU	0	0.008	0.010	54.412	0.000	0.000	0.000	0.000	0.000	0.000
244	B	266	VAL	0	0.025	0.017	58.676	0.000	0.000	0.000	0.000	0.000	0.000
245	B	267	LYS	1	0.981	0.965	51.752	0.079	0.079	0.000	0.000	0.000	0.000
246	B	268	GLY	0	0.007	0.008	56.862	0.001	0.001	0.000	0.000	0.000	0.000
247	B	269	PHE	0	0.006	0.031	57.486	0.001	0.001	0.000	0.000	0.000	0.000
248	B	270	TYR	0	0.000	-0.006	61.218	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	271	PRO	0	0.058	0.050	63.605	0.000	0.000	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.008	-0.023	65.434	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.918	-0.949	66.401	-0.046	-0.046	0.000	0.000	0.000	0.000
252	B	274	ILE	0	-0.017	-0.019	64.692	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	275	ALA	0	-0.001	0.003	68.724	0.001	0.001	0.000	0.000	0.000	0.000
254	B	276	VAL	0	-0.030	-0.010	65.197	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	277	GLU	-1	-0.932	-0.956	68.421	-0.042	-0.042	0.000	0.000	0.000	0.000
256	B	278	TRP	0	-0.047	-0.024	62.159	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	279	GLU	-1	-0.916	-0.961	69.139	-0.042	-0.042	0.000	0.000	0.000	0.000
258	B	280	SER	0	-0.067	-0.049	69.161	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	281	ASN	0	-0.086	-0.038	70.629	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	282	GLY	0	0.061	0.027	73.054	0.000	0.000	0.000	0.000	0.000	0.000
261	B	283	GLN	0	-0.014	-0.014	75.705	0.000	0.000	0.000	0.000	0.000	0.000
262	B	284	PRO	0	0.066	0.044	73.697	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	285	GLU	-1	-0.809	-0.897	69.620	-0.044	-0.044	0.000	0.000	0.000	0.000
264	B	286	ASN	0	0.055	0.015	72.754	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.026	-0.011	70.923	0.000	0.000	0.000	0.000	0.000	0.000
266	B	288	TYR	0	0.029	0.027	67.965	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	289	LYS	1	0.924	0.966	67.654	0.048	0.048	0.000	0.000	0.000	0.000
268	B	290	THR	0	0.031	0.011	65.361	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	291	THR	0	-0.073	-0.019	62.373	0.000	0.000	0.000	0.000	0.000	0.000
270	B	292	PRO	0	0.026	-0.006	65.014	0.001	0.001	0.000	0.000	0.000	0.000
271	B	293	PRO	0	0.018	0.019	63.474	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	294	VAL	0	-0.004	0.006	58.742	0.000	0.000	0.000	0.000	0.000	0.000
273	B	295	LEU	0	-0.054	-0.042	58.806	0.000	0.000	0.000	0.000	0.000	0.000
274	B	296	ASP	-1	-0.868	-0.947	54.069	-0.080	-0.080	0.000	0.000	0.000	0.000
275	B	297	SER	0	-0.105	-0.050	51.630	0.000	0.000	0.000	0.000	0.000	0.000
276	B	298	ASP	-1	-0.834	-0.915	52.934	-0.073	-0.073	0.000	0.000	0.000	0.000
277	B	299	GLY	0	-0.029	-0.014	54.356	0.001	0.001	0.000	0.000	0.000	0.000
278	B	300	SER	0	-0.069	0.001	57.043	0.003	0.003	0.000	0.000	0.000	0.000
279	B	301	PHE	0	0.042	0.028	58.645	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	302	PHE	0	-0.028	-0.018	56.747	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	303	LEU	0	0.024	0.015	59.536	0.001	0.001	0.000	0.000	0.000	0.000
282	B	304	TYR	0	0.027	0.005	54.424	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	305	SER	0	0.031	0.022	61.113	0.002	0.002	0.000	0.000	0.000	0.000
284	B	306	LYS	1	0.927	0.954	62.512	0.055	0.055	0.000	0.000	0.000	0.000
285	B	307	LEU	0	0.039	0.024	64.225	0.001	0.001	0.000	0.000	0.000	0.000
286	B	308	THR	0	-0.106	-0.058	65.218	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	309	VAL	0	0.036	0.013	66.543	0.002	0.002	0.000	0.000	0.000	0.000
288	B	310	ASP	-1	-0.814	-0.898	66.899	-0.046	-0.046	0.000	0.000	0.000	0.000
289	B	311	LYS	1	0.822	0.902	61.520	0.057	0.057	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.005	0.017	64.843	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	313	ARG	1	0.891	0.921	67.293	0.044	0.044	0.000	0.000	0.000	0.000
292	B	314	TRP	0	0.039	0.016	58.532	0.000	0.000	0.000	0.000	0.000	0.000
293	B	315	GLN	0	0.015	-0.023	59.955	0.000	0.000	0.000	0.000	0.000	0.000
294	B	316	GLN	0	-0.063	-0.003	63.628	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	317	GLY	0	-0.028	-0.020	63.515	0.001	0.001	0.000	0.000	0.000	0.000
296	B	318	ASN	0	-0.032	0.008	64.379	0.000	0.000	0.000	0.000	0.000	0.000
297	B	319	VAL	0	0.047	0.010	64.187	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	320	PHE	0	-0.035	0.003	64.773	0.001	0.001	0.000	0.000	0.000	0.000
299	B	321	SER	0	0.061	0.005	64.690	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	323	SER	0	0.032	0.011	65.550	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	324	VAL	0	0.017	-0.018	63.871	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	325	MET	0	-0.027	-0.021	67.141	0.001	0.001	0.000	0.000	0.000	0.000
303	B	326	HIS	0	0.011	-0.021	65.447	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	327	GLU	-1	-0.882	-0.950	68.605	-0.045	-0.045	0.000	0.000	0.000	0.000
305	B	328	ALA	0	-0.037	-0.004	64.579	0.001	0.001	0.000	0.000	0.000	0.000
306	B	329	LEU	0	-0.016	0.012	63.698	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	330	HIS	0	-0.010	0.007	66.142	0.002	0.002	0.000	0.000	0.000	0.000
308	B	331	ASN	0	-0.012	-0.007	68.032	0.002	0.002	0.000	0.000	0.000	0.000
309	B	332	HIS	0	-0.001	-0.007	69.943	0.000	0.000	0.000	0.000	0.000	0.000
310	B	333	TYR	0	0.008	-0.019	69.303	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	334	THR	0	-0.021	-0.003	64.024	0.000	0.000	0.000	0.000	0.000	0.000
312	B	335	GLN	0	0.077	0.040	65.798	0.001	0.001	0.000	0.000	0.000	0.000
313	B	336	LYS	1	0.828	0.923	56.190	0.064	0.064	0.000	0.000	0.000	0.000
314	B	337	SER	0	0.020	-0.004	62.681	0.000	0.000	0.000	0.000	0.000	0.000
315	B	338	LEU	0	-0.076	-0.031	58.441	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	339	SER	0	0.022	0.009	59.966	0.002	0.002	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.018	0.023	57.893	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	341	SER	0	0.007	-0.007	54.550	0.002	0.002	0.000	0.000	0.000	0.000
319	B	342	PRO	0	-0.004	-0.006	55.911	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	343	GLY	0	0.008	0.020	52.607	0.000	0.000	0.000	0.000	0.000	0.000
321	B	344	LYS	1	0.954	0.974	48.708	0.065	0.065	0.000	0.000	0.000	0.000

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