FMO DATABASE

FMODB ID: V52Z1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5797521.744486
FMO2-HF: Nuclear repulsion	5658153.517018
FMO2-HF: Total energy	-139368.227469
FMO2-MP2: Total energy	-139773.513844

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.
-258.799	-260.335	30.878	-17.007	-12.338	-0.184

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 : 0.802 / q_NPA : 0.867

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	0.831	0.888	3.458	23.888	26.423	0.022	-1.249	-1.309	0.004
4	A	12	ALA	0	0.030	-0.002	5.463	2.498	2.498	0.000	0.000	0.000	0.000
5	A	13	ARG	1	0.773	0.844	8.984	20.809	20.809	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.846	-0.908	6.867	-28.807	-28.807	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.067	-0.022	7.017	1.733	1.733	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.024	0.015	10.110	1.529	1.529	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.019	-0.005	11.998	1.420	1.420	0.000	0.000	0.000	0.000
10	A	18	PRO	0	-0.022	-0.008	14.499	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.009	0.002	12.938	0.420	0.420	0.000	0.000	0.000	0.000
12	A	20	THR	0	0.017	0.002	16.642	0.297	0.297	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.031	0.002	18.007	-0.636	-0.636	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.005	0.018	18.132	-0.753	-0.753	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.012	0.002	14.136	0.104	0.104	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.012	0.009	16.880	0.719	0.719	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.036	-0.024	15.552	-0.809	-0.809	0.000	0.000	0.000	0.000
18	A	26	TYR	0	0.000	-0.016	11.660	-0.796	-0.796	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.033	-0.020	10.762	-1.151	-1.151	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.025	-0.002	11.388	-2.081	-2.081	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.016	0.010	13.258	1.390	1.390	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.039	-0.034	13.932	0.972	0.972	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.787	-0.850	15.534	-17.677	-17.677	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.041	-0.009	18.017	0.830	0.830	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.909	-0.964	21.030	-11.969	-11.969	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.031	0.006	22.440	0.295	0.295	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.056	-0.016	18.850	0.157	0.157	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.031	0.008	17.730	-0.547	-0.547	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.046	-0.041	13.172	0.260	0.260	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.033	0.037	14.527	-0.293	-0.293	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.030	-0.026	9.613	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	40	GLN	0	-0.014	-0.009	13.200	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.011	-0.012	8.941	0.210	0.210	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.012	0.008	12.197	0.460	0.460	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.033	0.001	8.657	-0.495	-0.495	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.803	-0.857	12.955	-15.629	-15.629	0.000	0.000	0.000	0.000
37	A	45	ASN	0	0.000	-0.028	12.448	-0.348	-0.348	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.938	-0.958	16.709	-13.645	-13.645	0.000	0.000	0.000	0.000
39	A	47	PRO	0	-0.064	-0.018	20.496	-0.292	-0.292	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.864	0.912	19.876	15.130	15.130	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.059	0.007	24.507	0.264	0.264	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.006	0.006	28.259	0.082	0.082	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.768	0.868	25.277	11.962	11.962	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.952	0.958	26.274	11.174	11.174	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.845	0.928	19.990	14.804	14.804	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.024	0.018	17.556	0.425	0.425	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.003	0.016	18.296	0.009	0.009	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.751	0.819	13.048	18.877	18.877	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.010	-0.030	14.786	0.547	0.547	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.016	0.010	13.976	-1.091	-1.091	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.039	-0.004	14.824	0.977	0.977	0.000	0.000	0.000	0.000
52	A	60	THR	0	0.051	0.030	13.498	-1.640	-1.640	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.003	0.010	15.251	1.179	1.179	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.034	0.014	16.698	-0.819	-0.819	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.006	-0.012	18.917	0.808	0.808	0.000	0.000	0.000	0.000
56	A	64	PRO	0	0.044	0.029	21.922	-0.276	-0.276	0.000	0.000	0.000	0.000
57	A	65	HIS	0	0.022	0.013	24.043	0.243	0.243	0.000	0.000	0.000	0.000
58	A	66	MET	0	-0.025	0.005	19.234	0.171	0.171	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.035	0.005	24.510	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.053	-0.022	26.954	0.464	0.464	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.893	-0.957	29.822	-9.162	-9.162	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.060	-0.019	32.359	0.185	0.185	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.014	0.013	30.820	-0.241	-0.241	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.013	-0.006	30.318	0.321	0.321	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.085	-0.042	30.597	-0.329	-0.329	0.000	0.000	0.000	0.000
66	A	74	VAL	0	0.005	0.029	27.006	0.035	0.035	0.000	0.000	0.000	0.000
67	A	75	TYR	0	0.063	0.011	30.428	0.114	0.114	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.005	-0.016	28.738	-0.414	-0.414	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.025	0.012	28.998	0.461	0.461	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.022	0.005	27.836	-0.470	-0.470	0.000	0.000	0.000	0.000
71	A	79	HIS	0	-0.016	-0.005	27.928	0.704	0.704	0.000	0.000	0.000	0.000
72	A	80	ARG	1	1.013	1.010	27.540	9.281	9.281	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.051	-0.020	26.115	0.420	0.420	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.013	-0.021	26.949	0.791	0.791	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.002	-0.017	27.208	-0.397	-0.397	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.088	-0.025	26.953	0.266	0.266	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.059	0.006	25.210	-0.510	-0.510	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.955	-0.965	25.324	-10.397	-10.397	0.000	0.000	0.000	0.000
79	A	87	MET	0	-0.042	-0.040	23.425	-0.581	-0.581	0.000	0.000	0.000	0.000
80	A	88	THR	0	0.002	-0.009	26.474	0.344	0.344	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.027	0.002	28.281	-0.234	-0.234	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.007	-0.010	29.229	0.251	0.251	0.000	0.000	0.000	0.000
83	A	91	HIS	0	0.015	0.008	31.698	0.143	0.143	0.000	0.000	0.000	0.000
84	A	92	TRP	0	0.052	0.034	34.808	0.236	0.236	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.019	0.008	29.073	0.041	0.041	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.843	-0.895	33.419	-9.475	-9.475	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.945	-0.964	35.766	-7.861	-7.861	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.039	-0.027	37.536	0.190	0.190	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.027	-0.016	35.406	0.077	0.077	0.000	0.000	0.000	0.000
90	A	98	TYR	0	-0.010	-0.014	32.337	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	99	PHE	0	-0.028	-0.016	25.117	0.148	0.148	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.040	0.024	30.233	0.049	0.049	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.012	0.000	27.311	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.002	-0.007	22.057	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.009	0.007	20.730	0.366	0.366	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.027	-0.015	19.781	-0.782	-0.782	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.009	0.001	16.271	0.487	0.487	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.030	-0.034	17.305	-0.651	-0.651	0.000	0.000	0.000	0.000
99	A	107	ASN	0	0.018	0.002	18.499	0.566	0.566	0.000	0.000	0.000	0.000
100	A	108	THR	0	0.019	-0.046	19.785	0.457	0.457	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.063	-0.029	23.292	0.650	0.650	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.016	0.013	22.553	0.427	0.427	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.036	0.029	23.539	0.069	0.069	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.029	0.017	25.232	0.225	0.225	0.000	0.000	0.000	0.000
105	A	113	MET	0	0.003	0.006	25.088	0.338	0.338	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.043	0.017	22.486	0.067	0.067	0.000	0.000	0.000	0.000
107	A	115	HIS	0	-0.007	0.009	24.353	0.364	0.364	0.000	0.000	0.000	0.000
108	A	116	HIS	0	0.021	0.014	27.473	0.257	0.257	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.013	-0.006	25.090	0.248	0.248	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.005	-0.011	24.767	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.005	0.004	26.593	0.179	0.179	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.803	0.883	29.562	10.297	10.297	0.000	0.000	0.000	0.000
113	A	121	TRP	0	-0.007	-0.019	24.159	0.291	0.291	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.028	-0.005	28.095	0.018	0.018	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.010	0.001	29.973	0.253	0.253	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.817	-0.882	30.369	-9.655	-9.655	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.853	0.931	25.310	11.524	11.524	0.000	0.000	0.000	0.000
118	A	126	TYR	0	-0.017	-0.013	27.824	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.076	0.044	33.015	0.272	0.272	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.021	-0.009	35.958	0.191	0.191	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.066	-0.047	35.817	0.196	0.196	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.019	-0.020	32.758	0.040	0.040	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.097	-0.031	35.493	0.267	0.267	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.054	-0.030	39.845	0.118	0.118	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.889	-0.946	43.010	-6.699	-6.699	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.871	-0.921	42.564	-7.218	-7.218	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.032	-0.019	43.320	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.010	-0.001	38.260	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	137	TRP	0	-0.031	-0.011	37.701	0.019	0.019	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.018	-0.013	31.374	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.035	-0.016	32.593	0.082	0.082	0.000	0.000	0.000	0.000
132	A	140	PRO	0	0.023	0.016	27.049	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.036	0.032	24.646	0.150	0.150	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.029	-0.011	23.150	-0.556	-0.556	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.017	0.007	21.563	0.502	0.502	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.819	-0.875	20.129	-14.326	-14.326	0.000	0.000	0.000	0.000
137	A	145	THR	0	0.045	0.009	16.811	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.027	0.012	19.505	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.701	-0.828	16.235	-18.085	-18.085	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.037	-0.002	17.918	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.085	-0.038	18.282	0.504	0.504	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.044	0.004	12.764	0.327	0.327	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.038	0.030	16.763	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.825	-0.869	18.276	-12.000	-12.000	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.007	-0.006	21.323	0.407	0.407	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.018	-0.019	22.722	0.110	0.110	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.017	-0.013	24.586	0.561	0.561	0.000	0.000	0.000	0.000
148	A	156	PHE	0	-0.099	-0.036	24.388	0.097	0.097	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.019	0.010	20.142	0.164	0.164	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.013	-0.001	18.671	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.014	-0.036	21.301	0.855	0.855	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.736	-0.881	22.973	-11.092	-11.092	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.005	0.004	23.646	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.795	-0.864	18.843	-15.936	-15.936	0.000	0.000	0.000	0.000
155	A	163	VAL	0	0.007	-0.003	19.035	-0.685	-0.685	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.777	0.863	20.673	10.746	10.746	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.885	0.954	14.863	18.344	18.344	0.000	0.000	0.000	0.000
158	A	166	ALA	0	-0.013	-0.010	16.577	-0.474	-0.474	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.018	-0.016	17.517	-0.305	-0.305	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.857	-0.913	20.541	-12.747	-12.747	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.095	-0.043	15.580	-0.934	-0.934	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.038	-0.002	16.445	-0.921	-0.921	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.012	0.013	15.301	0.750	0.750	0.000	0.000	0.000	0.000
164	A	172	SER	0	0.058	0.028	16.131	-0.239	-0.239	0.000	0.000	0.000	0.000
165	A	173	GLY	0	-0.025	-0.011	14.197	-0.500	-0.500	0.000	0.000	0.000	0.000
166	A	174	PRO	0	-0.005	-0.003	8.878	-0.265	-0.265	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.005	0.022	9.460	0.275	0.275	0.000	0.000	0.000	0.000
168	A	176	GLN	0	-0.019	-0.005	4.451	2.187	2.278	-0.001	-0.005	-0.086	0.000
169	A	177	GLU	-1	-0.747	-0.867	4.692	-33.007	-32.909	-0.001	-0.009	-0.088	0.000
170	A	178	GLY	0	0.017	0.001	3.848	-11.322	-10.991	0.001	-0.093	-0.239	0.000
171	A	179	ASN	0	-0.058	-0.035	4.796	13.632	13.698	-0.001	-0.001	-0.064	0.000
172	A	180	CYS	0	-0.022	-0.012	6.469	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.076	0.043	8.259	1.350	1.350	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.003	0.010	11.875	0.065	0.065	0.000	0.000	0.000	0.000
175	A	183	GLY	0	-0.020	-0.013	11.037	0.787	0.787	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.020	-0.014	9.682	-2.273	-2.273	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.055	0.028	10.333	-1.759	-1.759	0.000	0.000	0.000	0.000
178	A	186	MET	0	-0.093	0.020	11.928	1.978	1.978	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.025	-0.011	11.599	-2.125	-2.125	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.013	0.020	11.819	1.139	1.139	0.000	0.000	0.000	0.000
181	A	189	TYR	0	0.030	0.003	14.033	-0.282	-0.282	0.000	0.000	0.000	0.000
182	A	190	GLY	0	-0.027	-0.020	16.522	0.201	0.201	0.000	0.000	0.000	0.000
183	A	191	PHE	0	-0.004	-0.009	11.322	0.538	0.538	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.783	0.866	7.885	33.726	33.726	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.012	-0.006	9.308	-1.061	-1.061	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.040	-0.010	8.636	-2.973	-2.973	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.025	-0.025	8.510	3.693	3.693	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.021	0.025	8.301	-4.865	-4.865	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.052	-0.048	9.774	3.175	3.175	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.019	0.010	11.105	-1.451	-1.451	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.056	-0.050	13.483	1.043	1.043	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.807	0.881	15.158	17.107	17.107	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.032	0.024	19.443	0.225	0.225	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.061	-0.033	22.298	0.074	0.074	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.904	-0.939	25.784	-9.237	-9.237	0.000	0.000	0.000	0.000
196	A	204	PHE	0	0.021	-0.013	29.174	0.115	0.115	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.010	0.011	31.966	0.064	0.064	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.023	-0.015	34.058	0.204	0.204	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.774	0.852	31.460	8.827	8.827	0.000	0.000	0.000	0.000
200	A	208	SER	0	0.001	-0.009	25.570	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.023	-0.001	26.323	0.164	0.164	0.000	0.000	0.000	0.000
202	A	210	THR	0	0.012	-0.008	19.938	-0.369	-0.369	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.030	0.000	21.247	0.387	0.387	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.020	0.008	17.932	-0.619	-0.619	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.012	-0.005	16.471	0.777	0.777	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.004	0.019	13.168	-1.461	-1.461	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.007	-0.006	13.432	1.577	1.577	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.002	-0.004	13.199	-2.423	-2.423	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.006	-0.019	12.298	1.771	1.771	0.000	0.000	0.000	0.000
210	A	218	ASN	0	-0.010	-0.019	13.209	-2.413	-2.413	0.000	0.000	0.000	0.000
211	A	219	HIS	0	0.061	0.041	15.843	0.751	0.751	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.060	0.034	17.304	-0.867	-0.867	0.000	0.000	0.000	0.000
213	A	221	GLN	0	0.002	-0.005	19.414	-0.233	-0.233	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.808	0.890	15.934	18.560	18.560	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.825	-0.893	19.763	-13.162	-13.162	0.000	0.000	0.000	0.000
216	A	224	TRP	0	-0.007	-0.009	21.793	0.060	0.060	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.003	0.022	15.394	0.066	0.066	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.028	-0.005	19.573	0.615	0.615	0.000	0.000	0.000	0.000
219	A	227	ILE	0	0.049	0.018	14.178	-0.639	-0.639	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.054	0.028	18.016	0.611	0.611	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.037	0.014	19.757	0.718	0.718	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.042	-0.015	21.067	0.763	0.763	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.049	0.043	21.304	-0.819	-0.819	0.000	0.000	0.000	0.000
224	A	232	VAL	0	0.043	-0.011	16.640	0.234	0.234	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.011	0.014	19.650	-0.146	-0.146	0.000	0.000	0.000	0.000
226	A	234	GLN	0	-0.077	-0.052	20.509	0.602	0.602	0.000	0.000	0.000	0.000
227	A	235	HIS	0	-0.008	0.019	21.459	0.714	0.714	0.000	0.000	0.000	0.000
228	A	236	MET	0	-0.053	-0.009	14.503	-0.113	-0.113	0.000	0.000	0.000	0.000
229	A	237	ARG	1	0.893	0.924	19.258	12.465	12.465	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.820	-0.852	18.108	-16.858	-16.858	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.096	0.034	17.657	-0.859	-0.859	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.038	0.001	17.658	-0.550	-0.550	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.052	0.005	17.221	0.724	0.724	0.000	0.000	0.000	0.000
234	A	242	GLN	0	-0.062	-0.047	19.820	0.257	0.257	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.002	0.003	22.015	0.366	0.366	0.000	0.000	0.000	0.000
236	A	244	GLN	0	-0.034	-0.007	17.628	0.448	0.448	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.035	0.033	22.441	0.382	0.382	0.000	0.000	0.000	0.000
238	A	246	GLN	0	0.101	0.059	25.216	0.553	0.553	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.920	-0.972	22.629	-12.024	-12.024	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.785	0.862	19.657	13.788	13.788	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.059	0.035	20.054	0.156	0.156	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.002	-0.006	19.984	0.237	0.237	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.060	-0.025	16.412	-1.118	-1.118	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.019	0.029	18.047	0.852	0.852	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.007	-0.004	17.852	-1.144	-1.144	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.011	0.004	18.550	0.960	0.960	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.022	-0.011	19.005	-0.717	-0.717	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.016	0.014	20.776	0.584	0.584	0.000	0.000	0.000	0.000
249	A	257	THR	0	-0.025	-0.036	22.262	-0.166	-0.166	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.714	-0.852	24.685	-11.898	-11.898	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.011	0.008	27.034	0.472	0.472	0.000	0.000	0.000	0.000
252	A	260	PRO	0	-0.017	0.012	29.428	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.002	-0.008	29.701	0.194	0.194	0.000	0.000	0.000	0.000
254	A	262	MET	0	-0.015	0.003	33.209	0.050	0.050	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.089	0.041	33.719	-0.178	-0.178	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.016	-0.008	33.987	-0.293	-0.293	0.000	0.000	0.000	0.000
257	A	265	GLN	0	-0.004	-0.013	33.666	-0.198	-0.198	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.011	0.015	28.392	-0.295	-0.295	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.750	0.850	29.693	9.254	9.254	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.693	0.831	30.889	8.775	8.775	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.053	0.024	25.960	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.044	0.026	25.950	-0.421	-0.421	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.897	0.950	26.316	9.342	9.342	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.904	0.975	26.235	10.293	10.293	0.000	0.000	0.000	0.000
265	A	273	ALA	0	0.060	0.031	22.322	-0.273	-0.273	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.033	-0.033	23.205	-0.439	-0.439	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.027	-0.012	25.062	-0.129	-0.129	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.022	0.014	21.664	-0.212	-0.212	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.012	-0.014	19.481	-0.732	-0.732	0.000	0.000	0.000	0.000
270	A	278	GLY	0	0.005	0.012	21.061	-0.271	-0.271	0.000	0.000	0.000	0.000
271	A	279	ARG	1	0.761	0.869	20.467	14.202	14.202	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.066	-0.036	17.051	-0.469	-0.469	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.052	0.018	19.536	-0.397	-0.397	0.000	0.000	0.000	0.000
274	A	282	THR	0	-0.034	-0.007	21.344	0.752	0.752	0.000	0.000	0.000	0.000
275	A	283	PRO	0	-0.003	0.006	23.102	0.142	0.142	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.007	0.003	25.017	0.391	0.391	0.000	0.000	0.000	0.000
277	A	285	GLY	0	-0.025	-0.009	24.637	0.418	0.418	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.045	0.011	26.202	0.127	0.127	0.000	0.000	0.000	0.000
279	A	287	ASN	0	-0.028	-0.023	25.748	0.402	0.402	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.101	-0.065	22.196	-0.598	-0.598	0.000	0.000	0.000	0.000
281	A	289	GLY	0	0.055	0.039	23.353	0.523	0.523	0.000	0.000	0.000	0.000
282	A	290	ASP	-1	-0.849	-0.894	22.452	-14.799	-14.799	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.002	-0.015	23.113	0.769	0.769	0.000	0.000	0.000	0.000
284	A	292	PHE	0	-0.017	-0.021	22.376	-0.621	-0.621	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.025	0.015	22.980	0.665	0.665	0.000	0.000	0.000	0.000
286	A	294	ALA	0	-0.017	0.002	23.563	-0.620	-0.620	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.030	-0.003	21.792	0.465	0.465	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.024	-0.034	25.888	-0.349	-0.349	0.000	0.000	0.000	0.000
289	A	297	THR	0	0.011	0.000	25.625	0.207	0.207	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.001	0.008	27.903	0.224	0.224	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.059	-0.033	31.131	0.207	0.207	0.000	0.000	0.000	0.000
292	A	300	GLN	0	0.029	0.019	30.386	0.225	0.225	0.000	0.000	0.000	0.000
293	A	301	ARG	1	0.891	0.944	34.044	8.474	8.474	0.000	0.000	0.000	0.000
294	A	302	PRO	0	0.044	0.018	35.870	-0.229	-0.229	0.000	0.000	0.000	0.000
295	A	303	MET	0	0.054	0.023	35.825	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	304	GLN	0	-0.003	0.004	38.160	0.273	0.273	0.000	0.000	0.000	0.000
297	A	305	HIS	0	-0.012	-0.003	39.493	0.110	0.110	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.854	0.929	39.582	7.902	7.902	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.041	-0.012	41.090	-0.076	-0.076	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.026	0.021	43.275	0.144	0.144	0.000	0.000	0.000	0.000
301	A	309	PRO	0	-0.001	-0.017	45.589	-0.103	-0.103	0.000	0.000	0.000	0.000
302	A	310	PHE	0	-0.026	-0.011	46.862	0.016	0.016	0.000	0.000	0.000	0.000
303	A	311	LEU	0	-0.027	-0.013	40.318	-0.057	-0.057	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.917	-0.938	42.941	-6.944	-6.944	0.000	0.000	0.000	0.000
305	A	313	VAL	0	-0.040	-0.036	37.681	-0.199	-0.199	0.000	0.000	0.000	0.000
306	A	314	GLU	-1	-0.778	-0.852	35.752	-8.448	-8.448	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.047	-0.029	36.570	-0.223	-0.223	0.000	0.000	0.000	0.000
308	A	316	VAL	0	-0.003	0.019	33.191	0.188	0.188	0.000	0.000	0.000	0.000
309	A	317	ASN	0	0.057	0.019	36.333	0.138	0.138	0.000	0.000	0.000	0.000
310	A	318	ASP	-1	-0.717	-0.863	36.404	-8.774	-8.774	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.979	-0.973	36.257	-7.779	-7.779	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.006	-0.004	34.285	-0.078	-0.078	0.000	0.000	0.000	0.000
313	A	321	LEU	0	-0.022	0.002	31.301	-0.308	-0.308	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.875	-0.938	30.636	-9.754	-9.754	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.005	-0.003	28.196	-0.381	-0.381	0.000	0.000	0.000	0.000
316	A	324	VAL	0	0.052	0.031	26.599	-0.524	-0.524	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.036	-0.030	25.843	-0.514	-0.514	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.008	0.008	24.672	-0.386	-0.386	0.000	0.000	0.000	0.000
319	A	327	ALA	0	0.022	0.015	22.461	-0.602	-0.602	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.027	0.008	21.149	-0.796	-0.796	0.000	0.000	0.000	0.000
321	A	329	VAL	0	-0.041	-0.020	21.107	-0.657	-0.657	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.802	-0.904	19.473	-14.628	-14.628	0.000	0.000	0.000	0.000
323	A	331	SER	0	-0.074	-0.027	16.932	-1.003	-1.003	0.000	0.000	0.000	0.000
324	A	332	VAL	0	0.022	0.001	16.072	-1.137	-1.137	0.000	0.000	0.000	0.000
325	A	333	GLU	-1	-0.855	-0.918	16.136	-17.294	-17.294	0.000	0.000	0.000	0.000
326	A	334	GLU	-1	-0.731	-0.817	12.021	-22.334	-22.334	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.035	-0.001	11.845	-2.275	-2.275	0.000	0.000	0.000	0.000
328	A	336	VAL	0	0.009	-0.001	11.242	-2.254	-2.254	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.008	-0.010	11.170	-1.922	-1.922	0.000	0.000	0.000	0.000
330	A	338	ASN	0	0.009	-0.006	7.873	-3.657	-3.657	0.000	0.000	0.000	0.000
331	A	339	ALA	0	0.012	0.013	6.673	-5.829	-5.829	0.000	0.000	0.000	0.000
332	A	340	MET	0	-0.091	-0.044	6.660	-3.608	-3.608	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.062	-0.025	5.406	-1.740	-1.740	0.000	0.000	0.000	0.000
334	A	342	ALA	0	0.028	0.023	2.909	-7.977	-6.722	0.163	-0.493	-0.926	-0.002
335	A	343	ALA	0	-0.013	0.012	1.755	-44.334	-46.191	11.446	-5.690	-3.899	-0.079
336	A	344	GLU	-1	-0.812	-0.894	1.651	-118.362	-122.428	19.250	-9.466	-5.718	-0.107
337	A	345	ASP	-1	-0.820	-0.904	5.107	-24.842	-24.831	-0.001	-0.001	-0.009	0.000
338	A	346	MET	0	-0.023	0.002	8.438	0.015	0.015	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.003	0.008	10.777	1.424	1.424	0.000	0.000	0.000	0.000
340	A	348	GLY	0	-0.005	-0.012	14.494	-0.489	-0.489	0.000	0.000	0.000	0.000
341	A	349	THR	0	-0.058	-0.041	16.184	0.906	0.906	0.000	0.000	0.000	0.000
342	A	350	PRO	0	0.028	-0.003	18.656	0.311	0.311	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.004	0.003	20.351	0.717	0.717	0.000	0.000	0.000	0.000
344	A	352	ASP	-1	-0.811	-0.837	17.286	-18.085	-18.085	0.000	0.000	0.000	0.000
345	A	353	ARG	1	0.902	0.937	20.276	13.254	13.254	0.000	0.000	0.000	0.000
346	A	354	LEU	0	-0.002	-0.009	17.713	0.435	0.435	0.000	0.000	0.000	0.000
347	A	355	LEU	0	0.012	0.018	13.258	-0.259	-0.259	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.038	-0.010	11.998	0.833	0.833	0.000	0.000	0.000	0.000
349	A	357	GLN	0	0.010	0.006	11.258	-0.391	-0.391	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.019	0.019	6.839	1.153	1.153	0.000	0.000	0.000	0.000
351	A	359	ILE	0	-0.046	-0.024	8.813	2.594	2.594	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.811	-0.915	9.250	-26.483	-26.483	0.000	0.000	0.000	0.000
353	A	361	HIS	0	0.035	0.007	5.030	5.589	5.589	0.000	0.000	0.000	0.000
354	A	362	GLU	-1	-0.791	-0.884	10.665	-18.022	-18.022	0.000	0.000	0.000	0.000
355	A	363	ARG	1	0.816	0.866	13.340	19.881	19.881	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.012	0.010	12.029	1.346	1.346	0.000	0.000	0.000	0.000
357	A	365	ARG	1	0.821	0.882	11.195	22.418	22.418	0.000	0.000	0.000	0.000
358	A	366	ALA	0	-0.020	-0.010	15.217	1.245	1.245	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.022	0.011	18.399	0.938	0.938	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.015	-0.005	15.741	0.802	0.802	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.857	0.945	16.064	17.066	17.066	0.000	0.000	0.000	0.000
362	A	370	GLN	0	-0.042	-0.019	20.807	0.608	0.608	0.000	0.000	0.000	0.000
363	A	371	TYR	0	-0.064	-0.043	23.085	0.784	0.784	0.000	0.000	0.000	0.000
364	A	372	GLY	0	-0.025	-0.005	23.917	0.210	0.210	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.851	0.911	20.524	13.294	13.294	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.036	0.008	14.846	-0.742	-0.742	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.014	-0.004	16.686	0.409	0.409	0.000	0.000	0.000	0.000

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