FMO DATABASE

FMODB ID: YZQ72

Calculation Name: 1B65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B65

Chain ID: A

ChEMBL ID:

UniProt ID: Q59632

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

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	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5793718.530598
FMO2-HF: Nuclear repulsion	5654352.099623
FMO2-HF: Total energy	-139366.430975
FMO2-MP2: Total energy	-139771.833908

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(A:9:LYS)

Summations of interaction energy for fragment #1(A:9:LYS)

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.
-225.01	-215.41	4.093	-6.198	-7.495	-0.068

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.933

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	A	11	ARG	1	0.839	0.881	3.381	23.147	25.132	0.028	-0.901	-1.112	0.000
4	A	12	ALA	0	0.039	0.003	5.441	2.602	2.602	0.000	0.000	0.000	0.000
5	A	13	ARG	1	0.766	0.850	8.935	20.245	20.245	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.817	-0.871	6.594	-28.249	-28.249	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.069	-0.025	6.956	1.766	1.766	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.010	0.012	10.113	1.435	1.435	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.020	-0.008	11.903	1.341	1.341	0.000	0.000	0.000	0.000
10	A	18	PRO	0	-0.026	-0.006	14.437	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.004	0.007	12.812	0.376	0.376	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.006	-0.012	16.625	0.307	0.307	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.031	-0.002	18.025	-0.620	-0.620	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.015	0.018	18.166	-0.711	-0.711	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.022	-0.011	14.197	0.111	0.111	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.011	0.010	16.928	0.708	0.708	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.030	-0.017	15.643	-0.809	-0.809	0.000	0.000	0.000	0.000
18	A	26	TYR	0	0.013	-0.001	11.421	-0.761	-0.761	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.031	-0.009	10.736	-1.108	-1.108	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.019	0.000	11.559	-2.029	-2.029	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.009	0.002	13.349	1.361	1.361	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.039	-0.033	14.222	0.981	0.981	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.782	-0.860	15.691	-17.356	-17.356	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.051	-0.018	18.126	0.823	0.823	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.893	-0.965	21.285	-11.973	-11.973	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.031	0.015	22.653	0.269	0.269	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.045	-0.010	19.037	0.144	0.144	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.019	0.000	18.493	-0.534	-0.534	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.044	-0.037	13.169	0.296	0.296	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.029	0.031	15.062	-0.298	-0.298	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.025	-0.023	10.149	-0.239	-0.239	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.017	0.014	13.740	-0.351	-0.351	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.020	-0.012	9.401	0.297	0.297	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.008	0.012	12.803	0.364	0.364	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.035	0.005	8.493	-0.497	-0.497	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.806	-0.871	12.753	-15.988	-15.988	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.010	-0.036	12.340	-0.448	-0.448	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.937	-0.955	16.500	-13.722	-13.722	0.000	0.000	0.000	0.000
39	A	47	PRO	0	-0.060	-0.020	20.283	-0.301	-0.301	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.867	0.923	19.666	15.212	15.212	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.066	0.009	24.302	0.261	0.261	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.009	0.007	28.050	0.093	0.093	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.766	0.863	25.035	12.038	12.038	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.952	0.964	26.128	11.456	11.456	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.848	0.916	20.167	14.774	14.774	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.049	0.031	17.350	0.468	0.468	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.009	0.015	18.149	0.037	0.037	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.737	0.818	12.738	19.203	19.203	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.018	-0.027	14.646	0.599	0.599	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.018	0.011	14.262	-1.125	-1.125	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.031	-0.003	15.256	0.965	0.965	0.000	0.000	0.000	0.000
52	A	60	THR	0	0.059	0.033	13.361	-1.571	-1.571	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.000	0.012	15.516	1.168	1.168	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.029	0.012	16.797	-0.804	-0.804	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.001	-0.012	19.111	0.815	0.815	0.000	0.000	0.000	0.000
56	A	64	PRO	0	0.049	0.029	22.297	-0.299	-0.299	0.000	0.000	0.000	0.000
57	A	65	HIS	0	0.027	0.021	24.475	0.178	0.178	0.000	0.000	0.000	0.000
58	A	66	MET	0	-0.036	-0.006	19.864	0.148	0.148	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.033	-0.001	25.239	-0.217	-0.217	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.065	-0.033	27.558	0.476	0.476	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.905	-0.962	30.494	-9.193	-9.193	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.105	-0.041	33.060	0.191	0.191	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.050	0.030	31.132	-0.234	-0.234	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.005	0.001	30.729	0.322	0.322	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.075	-0.045	30.865	-0.327	-0.327	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.001	0.021	27.211	0.038	0.038	0.000	0.000	0.000	0.000
67	A	75	TYR	0	0.068	0.020	30.604	0.122	0.122	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.001	-0.019	28.595	-0.404	-0.404	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.015	0.011	28.937	0.454	0.454	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.032	0.011	27.748	-0.464	-0.464	0.000	0.000	0.000	0.000
71	A	79	HIS	0	-0.052	-0.029	27.729	0.664	0.664	0.000	0.000	0.000	0.000
72	A	80	ARG	1	1.007	1.009	27.364	9.283	9.283	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.061	-0.018	26.534	0.413	0.413	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.014	-0.024	27.128	0.836	0.836	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.005	-0.025	27.360	-0.387	-0.387	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.088	-0.020	27.294	0.233	0.233	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.067	0.009	25.268	-0.503	-0.503	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.955	-0.963	25.295	-10.352	-10.352	0.000	0.000	0.000	0.000
79	A	87	MET	0	-0.039	-0.041	23.183	-0.596	-0.596	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.005	-0.014	26.357	0.332	0.332	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.022	0.000	28.255	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.009	-0.010	28.996	0.255	0.255	0.000	0.000	0.000	0.000
83	A	91	HIS	0	0.034	0.017	31.588	0.163	0.163	0.000	0.000	0.000	0.000
84	A	92	TRP	0	0.036	0.021	34.766	0.211	0.211	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.016	0.012	29.038	0.043	0.043	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.916	-0.950	33.314	-9.295	-9.295	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.933	-0.960	35.577	-7.798	-7.798	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.054	-0.032	37.445	0.189	0.189	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.026	-0.016	35.260	0.075	0.075	0.000	0.000	0.000	0.000
90	A	98	TYR	0	-0.017	-0.015	32.282	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	99	PHE	0	-0.035	-0.018	25.144	0.152	0.152	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.037	0.029	30.437	0.054	0.054	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.009	0.000	27.598	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.000	-0.005	22.399	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.000	0.010	20.679	0.363	0.363	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.035	-0.017	19.987	-0.763	-0.763	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.015	-0.001	16.264	0.465	0.465	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.030	-0.031	17.464	-0.678	-0.678	0.000	0.000	0.000	0.000
99	A	107	ASN	0	0.027	0.010	18.625	0.576	0.576	0.000	0.000	0.000	0.000
100	A	108	THR	0	0.013	-0.040	19.824	0.404	0.404	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.052	-0.026	23.291	0.632	0.632	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.010	0.011	22.773	0.414	0.414	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.039	0.029	23.813	0.066	0.066	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.027	0.014	25.376	0.219	0.219	0.000	0.000	0.000	0.000
105	A	113	MET	0	0.007	0.005	25.449	0.336	0.336	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.044	0.020	22.757	0.058	0.058	0.000	0.000	0.000	0.000
107	A	115	HIS	0	-0.019	0.004	24.678	0.332	0.332	0.000	0.000	0.000	0.000
108	A	116	HIS	0	0.025	0.007	27.746	0.246	0.246	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.015	0.003	25.512	0.235	0.235	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.010	-0.009	25.022	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.003	0.002	26.993	0.177	0.177	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.857	0.931	30.168	10.369	10.369	0.000	0.000	0.000	0.000
113	A	121	TRP	0	-0.015	-0.015	24.877	0.304	0.304	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.013	0.000	28.393	0.011	0.011	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.006	0.000	30.431	0.249	0.249	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.830	-0.885	31.019	-9.577	-9.577	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.878	0.952	25.542	11.595	11.595	0.000	0.000	0.000	0.000
118	A	126	TYR	0	-0.026	-0.012	28.373	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.079	0.041	33.515	0.270	0.270	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.020	-0.008	36.509	0.189	0.189	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.065	-0.047	36.240	0.203	0.203	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.022	-0.017	33.343	0.025	0.025	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.097	-0.027	36.111	0.307	0.307	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.050	-0.025	40.365	0.105	0.105	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.875	-0.943	43.495	-6.692	-6.692	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.983	-0.969	43.093	-7.070	-7.070	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.029	-0.017	43.701	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.007	-0.007	38.840	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	137	TRP	0	-0.018	-0.009	37.677	0.017	0.017	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.022	-0.013	31.709	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.035	-0.020	32.759	0.087	0.087	0.000	0.000	0.000	0.000
132	A	140	PRO	0	0.028	0.016	27.385	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.024	0.032	24.690	0.150	0.150	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.026	-0.011	23.311	-0.554	-0.554	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.011	0.008	21.342	0.499	0.499	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.821	-0.876	20.089	-14.218	-14.218	0.000	0.000	0.000	0.000
137	A	145	THR	0	0.057	0.016	17.070	-0.228	-0.228	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.024	0.005	19.587	-0.188	-0.188	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.710	-0.854	16.407	-17.982	-17.982	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.035	0.009	18.131	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.073	-0.027	18.354	0.537	0.537	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.042	0.007	13.014	0.358	0.358	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.047	0.034	16.683	-0.315	-0.315	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.827	-0.872	18.204	-12.126	-12.126	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.018	-0.014	21.282	0.421	0.421	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.023	-0.017	22.662	0.196	0.196	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.023	-0.012	24.487	0.560	0.560	0.000	0.000	0.000	0.000
148	A	156	PHE	0	-0.097	-0.035	24.461	0.089	0.089	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.005	0.002	20.025	0.162	0.162	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.011	0.002	19.094	-0.154	-0.154	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.015	-0.015	21.693	0.835	0.835	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.823	-0.949	23.508	-11.081	-11.081	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.022	-0.005	24.350	-0.157	-0.157	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.789	-0.891	19.414	-16.008	-16.008	0.000	0.000	0.000	0.000
155	A	163	VAL	0	0.018	-0.003	19.633	-0.658	-0.658	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.837	0.895	21.218	10.849	10.849	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.901	0.972	16.481	18.042	18.042	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.001	-0.001	17.147	-0.430	-0.430	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.018	-0.016	18.103	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.888	-0.938	21.081	-12.715	-12.715	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.110	-0.058	16.199	-1.047	-1.047	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.032	-0.006	17.082	-0.895	-0.895	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.010	0.015	15.965	0.756	0.756	0.000	0.000	0.000	0.000
164	A	172	SER	0	0.030	0.013	16.845	-0.597	-0.597	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.006	0.002	14.202	-0.533	-0.533	0.000	0.000	0.000	0.000
166	A	174	PRO	0	-0.003	-0.003	8.886	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.003	0.023	9.839	0.242	0.242	0.000	0.000	0.000	0.000
168	A	176	GLN	0	-0.015	-0.005	5.276	2.094	2.094	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.762	-0.888	4.813	-33.145	-33.145	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.009	-0.005	3.776	-10.390	-9.991	0.002	-0.147	-0.255	-0.001
171	A	179	ASN	0	-0.018	-0.019	4.877	9.573	9.573	0.000	0.000	0.000	0.000
172	A	180	CYS	0	-0.021	-0.005	6.930	-0.473	-0.473	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.071	0.035	8.595	1.342	1.342	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.001	0.007	12.211	0.026	0.026	0.000	0.000	0.000	0.000
175	A	183	GLY	0	-0.018	-0.009	10.917	0.734	0.734	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.023	-0.018	9.764	-2.309	-2.309	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.056	0.025	10.315	-1.828	-1.828	0.000	0.000	0.000	0.000
178	A	186	MET	0	-0.098	0.011	12.310	1.825	1.825	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.009	-0.003	11.860	-2.121	-2.121	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.005	0.017	12.090	1.160	1.160	0.000	0.000	0.000	0.000
181	A	189	TYR	0	0.035	0.007	14.186	-0.254	-0.254	0.000	0.000	0.000	0.000
182	A	190	GLY	0	-0.034	-0.025	16.532	0.188	0.188	0.000	0.000	0.000	0.000
183	A	191	PHE	0	0.002	-0.005	11.164	0.546	0.546	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.795	0.877	7.794	33.718	33.718	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.005	-0.010	9.463	-0.968	-0.968	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.048	-0.014	8.981	-2.975	-2.975	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.017	-0.021	8.402	3.517	3.517	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.027	0.027	7.928	-4.547	-4.547	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.048	-0.046	9.720	3.042	3.042	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.020	0.016	11.051	-1.459	-1.459	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.046	-0.040	13.537	0.956	0.956	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.821	0.907	15.446	16.544	16.544	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.025	0.026	19.502	0.180	0.180	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.051	-0.025	22.369	0.063	0.063	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.923	-0.959	25.848	-9.165	-9.165	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.002	-0.020	29.243	0.118	0.118	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.006	0.005	32.035	0.058	0.058	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.002	0.005	34.204	0.185	0.185	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.796	0.890	31.572	8.780	8.780	0.000	0.000	0.000	0.000
200	A	208	SER	0	0.014	-0.001	25.564	-0.077	-0.077	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.016	0.003	26.409	0.160	0.160	0.000	0.000	0.000	0.000
202	A	210	THR	0	0.021	-0.007	20.043	-0.351	-0.351	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.022	0.004	21.040	0.373	0.373	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.012	0.001	18.002	-0.588	-0.588	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.015	-0.001	16.376	0.761	0.761	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.001	0.016	12.960	-1.414	-1.414	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.033	-0.015	12.635	1.574	1.574	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.030	0.004	12.865	-2.425	-2.425	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.013	-0.024	12.589	1.705	1.705	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.005	-0.018	13.612	-2.300	-2.300	0.000	0.000	0.000	0.000
211	A	219	HIS	0	0.057	0.042	16.214	0.827	0.827	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.055	0.029	17.650	-0.852	-0.852	0.000	0.000	0.000	0.000
213	A	221	GLN	0	0.010	0.001	19.630	-0.392	-0.392	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.793	0.875	15.687	18.644	18.644	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.905	-0.953	19.748	-12.954	-12.954	0.000	0.000	0.000	0.000
216	A	224	TRP	0	-0.036	-0.029	21.971	0.057	0.057	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.001	0.021	15.435	0.062	0.062	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.023	0.001	19.705	0.606	0.606	0.000	0.000	0.000	0.000
219	A	227	ILE	0	0.045	0.013	13.724	-0.599	-0.599	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.045	0.025	17.829	0.574	0.574	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.020	0.001	19.606	0.689	0.689	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.029	-0.011	20.403	0.763	0.763	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.063	0.045	20.962	-0.819	-0.819	0.000	0.000	0.000	0.000
224	A	232	VAL	0	0.042	-0.008	16.375	0.221	0.221	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.011	0.012	19.541	-0.164	-0.164	0.000	0.000	0.000	0.000
226	A	234	GLN	0	-0.055	-0.040	20.424	0.591	0.591	0.000	0.000	0.000	0.000
227	A	235	HIS	0	-0.020	0.032	21.047	0.618	0.618	0.000	0.000	0.000	0.000
228	A	236	MET	0	-0.065	-0.021	14.104	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	237	ARG	1	1.016	1.015	18.989	12.402	12.402	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.859	-0.890	17.546	-16.948	-16.948	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.117	0.048	17.197	-0.818	-0.818	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.053	-0.003	17.308	-0.434	-0.434	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.056	0.012	17.101	0.701	0.701	0.000	0.000	0.000	0.000
234	A	242	GLN	0	-0.009	-0.002	19.639	0.206	0.206	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.060	-0.031	21.648	0.425	0.425	0.000	0.000	0.000	0.000
236	A	244	GLN	0	0.031	0.019	17.365	0.532	0.532	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.038	0.088	22.259	0.359	0.359	0.000	0.000	0.000	0.000
238	A	246	GLN	0	0.082	-0.008	25.242	0.581	0.581	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.932	-0.983	23.017	-11.809	-11.809	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.767	0.851	19.937	13.780	13.780	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.048	0.025	20.412	0.163	0.163	0.000	0.000	0.000	0.000
242	A	250	SER	0	0.010	0.003	20.184	0.305	0.305	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.067	-0.035	16.802	-1.083	-1.083	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.023	0.035	17.977	0.840	0.840	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.017	-0.007	17.615	-1.099	-1.099	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.021	0.008	18.420	0.938	0.938	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.027	-0.015	19.043	-0.690	-0.690	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.029	0.021	20.784	0.558	0.558	0.000	0.000	0.000	0.000
249	A	257	THR	0	-0.035	-0.042	22.230	-0.151	-0.151	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.720	-0.867	24.691	-11.558	-11.558	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.033	-0.004	27.127	0.459	0.459	0.000	0.000	0.000	0.000
252	A	260	PRO	0	-0.004	0.003	29.511	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.019	-0.001	29.391	0.198	0.198	0.000	0.000	0.000	0.000
254	A	262	MET	0	-0.003	0.005	33.185	0.045	0.045	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.090	0.042	33.758	-0.173	-0.173	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.002	-0.001	34.018	-0.273	-0.273	0.000	0.000	0.000	0.000
257	A	265	GLN	0	-0.010	-0.016	33.567	-0.230	-0.230	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.023	0.018	28.500	-0.283	-0.283	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.836	0.910	29.720	9.109	9.109	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.729	0.860	30.928	8.732	8.732	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.048	0.027	25.890	-0.126	-0.126	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.053	0.028	25.986	-0.402	-0.402	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.919	0.959	26.361	9.236	9.236	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.906	0.960	26.268	10.196	10.196	0.000	0.000	0.000	0.000
265	A	273	ALA	0	0.067	0.037	22.371	-0.248	-0.248	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.015	-0.013	23.251	-0.451	-0.451	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.026	-0.018	25.128	-0.126	-0.126	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.016	0.012	21.676	-0.197	-0.197	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.002	-0.009	19.702	-0.705	-0.705	0.000	0.000	0.000	0.000
270	A	278	GLY	0	0.002	0.010	21.213	-0.273	-0.273	0.000	0.000	0.000	0.000
271	A	279	ARG	1	0.782	0.889	20.443	13.901	13.901	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.066	-0.044	17.059	-0.536	-0.536	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.052	0.017	19.706	-0.419	-0.419	0.000	0.000	0.000	0.000
274	A	282	THR	0	-0.043	-0.003	21.734	0.728	0.728	0.000	0.000	0.000	0.000
275	A	283	PRO	0	0.009	0.011	23.474	0.152	0.152	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.003	0.001	25.442	0.388	0.388	0.000	0.000	0.000	0.000
277	A	285	GLY	0	-0.020	-0.010	25.072	0.406	0.406	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.061	0.022	26.597	0.095	0.095	0.000	0.000	0.000	0.000
279	A	287	ASN	0	-0.032	-0.033	25.911	0.389	0.389	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.115	-0.077	22.705	-0.616	-0.616	0.000	0.000	0.000	0.000
281	A	289	GLY	0	0.063	0.042	23.651	0.534	0.534	0.000	0.000	0.000	0.000
282	A	290	ASP	-1	-0.862	-0.890	22.690	-14.536	-14.536	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.002	-0.014	23.067	0.757	0.757	0.000	0.000	0.000	0.000
284	A	292	PHE	0	-0.026	-0.023	22.290	-0.599	-0.599	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.025	0.014	22.775	0.650	0.650	0.000	0.000	0.000	0.000
286	A	294	ALA	0	-0.017	0.001	23.492	-0.604	-0.604	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.026	-0.008	22.120	0.450	0.450	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.037	-0.031	25.889	-0.317	-0.317	0.000	0.000	0.000	0.000
289	A	297	THR	0	0.006	0.012	25.427	0.135	0.135	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.016	0.017	28.165	0.214	0.214	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.049	-0.028	31.347	0.266	0.266	0.000	0.000	0.000	0.000
292	A	300	GLN	0	0.023	0.017	31.546	-0.069	-0.069	0.000	0.000	0.000	0.000
293	A	301	ARG	1	0.900	0.959	34.483	8.439	8.439	0.000	0.000	0.000	0.000
294	A	302	PRO	0	0.044	0.017	36.339	-0.231	-0.231	0.000	0.000	0.000	0.000
295	A	303	MET	0	0.054	0.025	36.024	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	304	GLN	0	-0.007	0.001	38.370	0.304	0.304	0.000	0.000	0.000	0.000
297	A	305	HIS	0	0.043	0.021	39.588	0.105	0.105	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.899	0.954	38.895	8.004	8.004	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.041	-0.022	41.389	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.026	0.021	43.633	0.143	0.143	0.000	0.000	0.000	0.000
301	A	309	PRO	0	-0.001	-0.018	45.918	-0.103	-0.103	0.000	0.000	0.000	0.000
302	A	310	PHE	0	-0.017	0.000	47.127	0.016	0.016	0.000	0.000	0.000	0.000
303	A	311	LEU	0	-0.036	-0.019	40.675	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.908	-0.937	43.221	-6.909	-6.909	0.000	0.000	0.000	0.000
305	A	313	VAL	0	-0.054	-0.044	37.963	-0.191	-0.191	0.000	0.000	0.000	0.000
306	A	314	GLU	-1	-0.809	-0.892	36.067	-8.324	-8.324	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.048	-0.029	36.626	-0.225	-0.225	0.000	0.000	0.000	0.000
308	A	316	VAL	0	-0.033	0.004	33.141	0.183	0.183	0.000	0.000	0.000	0.000
309	A	317	ASN	0	0.086	0.030	36.404	0.142	0.142	0.000	0.000	0.000	0.000
310	A	318	ASP	-1	-0.787	-0.910	36.467	-8.590	-8.590	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.971	-0.970	36.301	-7.725	-7.725	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.007	-0.005	34.376	-0.079	-0.079	0.000	0.000	0.000	0.000
313	A	321	LEU	0	-0.019	-0.002	31.297	-0.307	-0.307	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.882	-0.934	30.675	-9.563	-9.563	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.006	-0.008	28.300	-0.431	-0.431	0.000	0.000	0.000	0.000
316	A	324	VAL	0	0.042	0.032	26.636	-0.507	-0.507	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.015	-0.020	25.882	-0.458	-0.458	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.002	0.004	24.675	-0.373	-0.373	0.000	0.000	0.000	0.000
319	A	327	ALA	0	0.027	0.019	22.491	-0.576	-0.576	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.013	0.003	21.181	-0.777	-0.777	0.000	0.000	0.000	0.000
321	A	329	VAL	0	-0.043	-0.023	21.078	-0.636	-0.636	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.824	-0.925	19.463	-14.346	-14.346	0.000	0.000	0.000	0.000
323	A	331	SER	0	-0.082	-0.033	16.956	-1.036	-1.036	0.000	0.000	0.000	0.000
324	A	332	VAL	0	0.028	0.008	16.038	-1.089	-1.089	0.000	0.000	0.000	0.000
325	A	333	GLU	-1	-0.860	-0.921	16.145	-16.818	-16.818	0.000	0.000	0.000	0.000
326	A	334	GLU	-1	-0.734	-0.845	12.210	-21.672	-21.672	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.037	-0.004	11.833	-2.214	-2.214	0.000	0.000	0.000	0.000
328	A	336	VAL	0	0.016	-0.005	11.276	-2.182	-2.182	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.013	-0.010	10.982	-1.853	-1.853	0.000	0.000	0.000	0.000
330	A	338	ASN	0	0.017	-0.001	7.914	-3.710	-3.710	0.000	0.000	0.000	0.000
331	A	339	ALA	0	0.003	0.006	6.703	-5.507	-5.507	0.000	0.000	0.000	0.000
332	A	340	MET	0	-0.087	-0.043	7.205	-3.314	-3.314	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.066	-0.028	4.865	-1.809	-1.809	0.000	0.000	0.000	0.000
334	A	342	ALA	0	0.021	0.022	2.804	-8.202	-7.251	0.321	-0.348	-0.924	-0.001
335	A	343	ALA	0	-0.042	-0.016	2.349	-32.556	-28.808	1.879	-2.871	-2.757	-0.041
336	A	344	GLU	-1	-0.962	-0.991	2.488	-91.114	-88.693	1.865	-1.928	-2.357	-0.025
337	A	345	ASP	-1	-0.847	-0.925	4.915	-25.241	-25.223	-0.001	-0.003	-0.014	0.000
338	A	346	MET	0	-0.028	-0.007	8.360	-0.213	-0.213	0.000	0.000	0.000	0.000
339	A	347	GLY	0	-0.005	0.003	10.713	1.513	1.513	0.000	0.000	0.000	0.000
340	A	348	GLY	0	-0.002	-0.010	14.398	-0.536	-0.536	0.000	0.000	0.000	0.000
341	A	349	THR	0	-0.057	-0.033	16.144	0.957	0.957	0.000	0.000	0.000	0.000
342	A	350	PRO	0	0.028	-0.004	18.514	0.329	0.329	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.003	0.000	20.423	0.735	0.735	0.000	0.000	0.000	0.000
344	A	352	ASP	-1	-0.808	-0.831	17.144	-18.368	-18.368	0.000	0.000	0.000	0.000
345	A	353	ARG	1	0.902	0.945	20.187	13.352	13.352	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.003	-0.013	17.439	0.443	0.443	0.000	0.000	0.000	0.000
347	A	355	LEU	0	0.008	0.023	13.186	-0.246	-0.246	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.051	-0.017	11.685	0.850	0.850	0.000	0.000	0.000	0.000
349	A	357	GLN	0	0.043	0.022	10.829	-0.533	-0.533	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.034	0.027	6.475	1.366	1.366	0.000	0.000	0.000	0.000
351	A	359	ILE	0	-0.052	-0.027	8.448	2.657	2.657	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.832	-0.915	8.835	-27.164	-27.164	0.000	0.000	0.000	0.000
353	A	361	HIS	0	0.041	0.003	4.656	5.640	5.718	-0.001	0.000	-0.076	0.000
354	A	362	GLU	-1	-0.868	-0.934	10.321	-18.642	-18.642	0.000	0.000	0.000	0.000
355	A	363	ARG	1	0.835	0.882	13.346	19.587	19.587	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.015	0.009	11.196	1.456	1.456	0.000	0.000	0.000	0.000
357	A	365	ARG	1	0.882	0.928	11.326	21.757	21.757	0.000	0.000	0.000	0.000
358	A	366	ALA	0	-0.023	-0.010	15.222	1.278	1.278	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.018	0.009	18.124	0.975	0.975	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.022	-0.003	15.594	0.833	0.833	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.939	0.985	16.530	16.183	16.183	0.000	0.000	0.000	0.000
362	A	370	GLN	0	-0.054	-0.025	20.812	0.832	0.832	0.000	0.000	0.000	0.000
363	A	371	TYR	0	-0.068	-0.059	22.983	0.781	0.781	0.000	0.000	0.000	0.000
364	A	372	GLY	0	0.003	0.007	23.922	0.197	0.197	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.838	0.917	20.328	13.139	13.139	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.049	-0.004	14.825	-0.706	-0.706	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.020	-0.005	16.689	0.424	0.424	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)