FMO DATABASE

FMODB ID: 17JVZ

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	OptAll
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	-5816660.914754
FMO2-HF: Nuclear repulsion	5677291.398754
FMO2-HF: Total energy	-139369.516001
FMO2-MP2: Total energy	-139774.672274

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.
-257.282	-260.5	34.232	-17.673	-13.341	-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 : 0.816 / q_NPA : 0.876

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	0.805	0.871	3.005	23.517	26.440	0.176	-1.525	-1.574	-0.003
4	A	12	ALA	0	0.032	0.000	5.235	2.367	2.396	-0.001	-0.001	-0.027	0.000
5	A	13	ARG	1	0.790	0.857	8.657	20.460	20.460	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.852	-0.913	6.963	-28.669	-28.669	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.038	-0.009	6.967	1.736	1.736	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.028	0.018	9.899	1.529	1.529	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.005	0.000	11.326	1.515	1.515	0.000	0.000	0.000	0.000
10	A	18	PRO	0	-0.020	0.004	14.010	-0.248	-0.248	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.007	-0.031	12.655	0.553	0.553	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.030	-0.011	16.252	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.041	0.031	18.281	-0.501	-0.501	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.013	0.016	18.394	-0.712	-0.712	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.017	-0.007	14.359	0.060	0.060	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.018	0.011	16.712	0.767	0.767	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.036	-0.029	15.283	-0.813	-0.813	0.000	0.000	0.000	0.000
18	A	26	TYR	0	0.008	-0.005	11.460	-0.710	-0.710	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.039	-0.028	10.687	-1.319	-1.319	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.030	0.010	11.126	-2.144	-2.144	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.002	-0.007	13.066	1.426	1.426	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.025	-0.025	13.438	0.924	0.924	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.778	-0.843	15.215	-17.903	-17.903	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.046	-0.012	17.659	0.810	0.810	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.842	-0.938	20.795	-11.937	-11.937	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.022	0.015	23.220	0.134	0.134	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.072	-0.031	18.311	0.050	0.050	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.016	0.004	17.787	-0.557	-0.557	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.041	-0.043	12.870	0.206	0.206	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.038	0.039	14.045	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.033	-0.025	9.524	-0.427	-0.427	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.000	-0.011	13.039	-0.239	-0.239	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.015	-0.008	8.516	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.030	0.006	11.805	0.543	0.543	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.019	-0.005	8.290	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.786	-0.858	12.583	-15.873	-15.873	0.000	0.000	0.000	0.000
37	A	45	ASN	0	0.012	-0.023	12.484	-0.527	-0.527	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.927	-0.952	16.693	-13.671	-13.671	0.000	0.000	0.000	0.000
39	A	47	PRO	0	-0.061	-0.026	20.384	-0.361	-0.361	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.879	0.924	19.295	15.407	15.407	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.049	0.003	24.093	0.318	0.318	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.005	0.005	27.918	0.038	0.038	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.764	0.879	24.802	12.052	12.052	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.939	0.949	25.986	11.220	11.220	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.843	0.930	19.787	14.925	14.925	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.034	0.039	17.235	0.477	0.477	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.010	0.008	17.898	0.014	0.014	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.717	0.798	13.029	18.930	18.930	0.000	0.000	0.000	0.000
49	A	57	SER	0	0.011	-0.027	14.419	0.219	0.219	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.025	0.013	13.672	-1.106	-1.106	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.043	-0.006	14.463	1.232	1.232	0.000	0.000	0.000	0.000
52	A	60	THR	0	0.029	0.018	12.803	-1.610	-1.610	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.010	0.016	14.740	1.261	1.261	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.030	0.008	16.327	-0.955	-0.955	0.000	0.000	0.000	0.000
55	A	63	LEU	0	0.008	-0.001	18.616	0.754	0.754	0.000	0.000	0.000	0.000
56	A	64	PRO	0	0.025	0.014	21.783	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	65	HIS	0	-0.001	-0.003	23.818	0.273	0.273	0.000	0.000	0.000	0.000
58	A	66	MET	0	-0.013	0.030	19.273	0.185	0.185	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.030	0.011	24.218	-0.274	-0.274	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.039	-0.016	26.640	0.463	0.463	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.882	-0.947	29.695	-9.148	-9.148	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.073	-0.027	32.397	0.237	0.237	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.015	0.014	30.601	-0.285	-0.285	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.010	0.002	30.165	0.319	0.319	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.082	-0.041	30.601	-0.309	-0.309	0.000	0.000	0.000	0.000
66	A	74	VAL	0	0.015	0.035	26.533	0.056	0.056	0.000	0.000	0.000	0.000
67	A	75	TYR	0	0.050	0.014	29.921	0.108	0.108	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.005	-0.023	28.288	-0.429	-0.429	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.018	-0.002	28.750	0.481	0.481	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.040	0.015	27.480	-0.504	-0.504	0.000	0.000	0.000	0.000
71	A	79	HIS	0	-0.007	0.005	27.578	0.757	0.757	0.000	0.000	0.000	0.000
72	A	80	ARG	1	1.008	1.010	27.153	9.394	9.394	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.039	-0.013	25.665	0.494	0.494	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.023	-0.026	26.869	0.773	0.773	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.006	-0.016	27.368	-0.340	-0.340	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.086	-0.036	27.085	0.224	0.224	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.055	0.012	25.132	-0.502	-0.502	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.932	-0.953	24.956	-10.551	-10.551	0.000	0.000	0.000	0.000
79	A	87	MET	0	-0.072	-0.050	22.749	-0.567	-0.567	0.000	0.000	0.000	0.000
80	A	88	THR	0	0.041	0.014	26.006	0.344	0.344	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.011	0.004	27.962	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.023	-0.028	28.262	0.411	0.411	0.000	0.000	0.000	0.000
83	A	91	HIS	0	0.016	0.011	30.794	0.147	0.147	0.000	0.000	0.000	0.000
84	A	92	TRP	0	0.035	0.021	34.030	0.288	0.288	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.032	-0.004	28.606	0.023	0.023	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.853	-0.903	32.931	-9.584	-9.584	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.922	-0.956	35.282	-7.908	-7.908	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.034	-0.014	36.866	0.223	0.223	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.035	-0.020	34.707	0.046	0.046	0.000	0.000	0.000	0.000
90	A	98	TYR	0	0.007	-0.010	31.920	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.001	0.003	24.876	0.130	0.130	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.019	0.005	30.170	0.105	0.105	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.030	0.009	27.142	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	102	PRO	0	-0.018	-0.015	21.820	-0.109	-0.109	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.014	0.003	20.341	0.408	0.408	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.037	-0.026	19.238	-0.747	-0.747	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.007	0.004	15.613	0.458	0.458	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.028	-0.023	16.742	-0.622	-0.622	0.000	0.000	0.000	0.000
99	A	107	ASN	0	0.030	0.014	17.874	0.614	0.614	0.000	0.000	0.000	0.000
100	A	108	THR	0	0.011	-0.046	19.254	0.424	0.424	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.086	-0.046	22.793	0.759	0.759	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.000	0.017	21.676	0.423	0.423	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.036	0.022	22.753	0.222	0.222	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.013	0.013	24.632	0.231	0.231	0.000	0.000	0.000	0.000
105	A	113	MET	0	-0.002	0.002	24.479	0.391	0.391	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.037	0.014	21.964	0.085	0.085	0.000	0.000	0.000	0.000
107	A	115	HIS	0	0.013	0.017	23.781	0.375	0.375	0.000	0.000	0.000	0.000
108	A	116	HIS	0	0.022	0.018	26.872	0.256	0.256	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.017	-0.003	24.794	0.270	0.270	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.003	-0.011	24.217	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.001	0.001	26.120	0.182	0.182	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.809	0.878	29.207	10.297	10.297	0.000	0.000	0.000	0.000
113	A	121	TRP	0	-0.004	-0.021	23.919	0.270	0.270	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.022	0.001	27.584	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.003	-0.002	29.572	0.248	0.248	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.825	-0.889	29.790	-9.845	-9.845	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.800	0.892	25.139	11.615	11.615	0.000	0.000	0.000	0.000
118	A	126	TYR	0	-0.014	-0.009	27.833	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.101	0.049	32.803	0.266	0.266	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.016	-0.010	35.215	0.227	0.227	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.080	-0.048	35.363	0.193	0.193	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.018	-0.006	32.504	0.002	0.002	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.098	-0.037	35.110	0.223	0.223	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.022	-0.031	39.528	0.070	0.070	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.921	-0.958	42.696	-6.775	-6.775	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.841	-0.885	41.826	-7.297	-7.297	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.041	-0.029	42.523	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.008	0.004	37.939	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	137	TRP	0	-0.022	-0.011	36.931	0.010	0.010	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.015	-0.014	30.848	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.030	-0.014	31.978	0.134	0.134	0.000	0.000	0.000	0.000
132	A	140	PRO	0	0.043	0.032	26.396	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.031	0.029	24.184	0.108	0.108	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.018	-0.008	22.467	-0.635	-0.635	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.026	0.014	21.010	0.505	0.505	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.853	-0.912	19.530	-14.472	-14.472	0.000	0.000	0.000	0.000
137	A	145	THR	0	0.043	-0.005	16.774	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.069	0.038	19.100	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.665	-0.815	15.752	-18.156	-18.156	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.017	-0.008	17.404	-0.206	-0.206	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.052	-0.020	18.445	0.571	0.571	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.015	-0.018	12.821	0.434	0.434	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.040	0.027	16.538	-0.380	-0.380	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.818	-0.882	17.949	-12.018	-12.018	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.003	0.001	21.018	0.346	0.346	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.017	-0.005	22.369	0.197	0.197	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.034	-0.029	24.328	0.600	0.600	0.000	0.000	0.000	0.000
148	A	156	PHE	0	-0.039	-0.016	24.146	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.016	0.011	19.806	0.179	0.179	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.011	0.012	18.403	-0.432	-0.432	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.015	-0.040	21.074	0.824	0.824	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.723	-0.871	22.737	-11.117	-11.117	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.008	0.005	23.099	-0.142	-0.142	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.803	-0.858	18.548	-16.167	-16.167	0.000	0.000	0.000	0.000
155	A	163	VAL	0	0.010	0.000	18.571	-0.729	-0.729	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.761	0.863	20.426	11.024	11.024	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.868	0.949	14.200	18.900	18.900	0.000	0.000	0.000	0.000
158	A	166	ALA	0	-0.013	-0.013	16.158	-0.502	-0.502	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.019	-0.008	17.100	-0.319	-0.319	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.858	-0.916	20.210	-12.793	-12.793	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.091	-0.047	15.622	-0.918	-0.918	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.032	-0.005	16.004	-1.100	-1.100	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.009	0.006	15.361	0.824	0.824	0.000	0.000	0.000	0.000
164	A	172	SER	0	0.042	0.023	15.857	-0.371	-0.371	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.000	-0.003	13.837	0.201	0.201	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.000	0.003	8.510	-0.198	-0.198	0.000	0.000	0.000	0.000
167	A	175	VAL	0	-0.004	0.013	8.697	0.725	0.725	0.000	0.000	0.000	0.000
168	A	176	GLN	0	-0.030	-0.013	4.268	2.104	2.216	-0.001	-0.009	-0.103	0.000
169	A	177	GLU	-1	-0.758	-0.874	4.271	-32.209	-32.061	-0.001	-0.021	-0.125	0.000
170	A	178	GLY	0	0.037	0.019	3.233	-14.740	-13.851	0.037	-0.369	-0.557	-0.003
171	A	179	ASN	0	-0.057	-0.039	4.737	13.927	13.994	-0.001	-0.001	-0.065	0.000
172	A	180	CYS	0	-0.006	-0.007	6.088	0.256	0.256	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.060	0.044	7.789	1.329	1.329	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.009	0.002	11.320	0.037	0.037	0.000	0.000	0.000	0.000
175	A	183	GLY	0	-0.004	-0.001	10.849	0.814	0.814	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.032	-0.023	9.417	-1.961	-1.961	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.066	0.026	10.150	-1.838	-1.838	0.000	0.000	0.000	0.000
178	A	186	MET	0	-0.093	0.033	12.154	1.656	1.656	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.013	-0.011	11.729	-2.005	-2.005	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.014	0.000	11.883	1.085	1.085	0.000	0.000	0.000	0.000
181	A	189	TYR	0	0.043	0.000	14.053	-0.346	-0.346	0.000	0.000	0.000	0.000
182	A	190	GLY	0	-0.024	-0.015	16.428	0.085	0.085	0.000	0.000	0.000	0.000
183	A	191	PHE	0	-0.012	-0.007	11.336	0.632	0.632	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.783	0.872	8.096	33.026	33.026	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.009	-0.005	9.522	-0.829	-0.829	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.017	-0.006	9.038	-2.049	-2.049	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.021	-0.022	8.085	3.823	3.823	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.003	0.011	7.915	-5.115	-5.115	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.064	-0.061	9.368	3.383	3.383	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.022	0.019	10.861	-1.426	-1.426	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.050	-0.047	13.504	0.996	0.996	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.786	0.870	15.088	17.072	17.072	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.035	0.024	19.460	0.163	0.163	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.057	-0.025	22.282	0.090	0.090	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.815	-0.908	25.960	-9.243	-9.243	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.035	-0.032	29.334	0.020	0.020	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.008	0.014	31.934	0.133	0.133	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.043	-0.025	34.125	0.240	0.240	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.779	0.842	31.388	8.877	8.877	0.000	0.000	0.000	0.000
200	A	208	SER	0	0.007	0.012	25.383	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.024	-0.010	26.244	0.196	0.196	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.005	-0.029	19.994	-0.315	-0.315	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.050	-0.010	21.133	0.405	0.405	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.022	0.008	17.853	-0.657	-0.657	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.015	0.004	16.205	0.753	0.753	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.010	0.013	12.579	-1.492	-1.492	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.002	-0.004	13.323	1.602	1.602	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.009	-0.020	12.657	-2.395	-2.395	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.019	0.000	12.375	1.715	1.715	0.000	0.000	0.000	0.000
210	A	218	ASN	0	-0.039	-0.029	13.248	-2.422	-2.422	0.000	0.000	0.000	0.000
211	A	219	HIS	0	0.078	0.042	15.694	0.799	0.799	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.048	0.034	17.288	-0.836	-0.836	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.024	-0.018	18.999	-0.401	-0.401	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.802	0.871	15.918	18.439	18.439	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.800	-0.863	19.704	-13.126	-13.126	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.015	0.008	21.591	0.082	0.082	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.012	0.018	15.340	0.110	0.110	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.044	-0.009	19.403	0.558	0.558	0.000	0.000	0.000	0.000
219	A	227	ILE	0	0.048	0.011	13.953	-0.825	-0.825	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.048	0.038	17.450	0.548	0.548	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.048	0.020	19.137	0.711	0.711	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.019	0.002	20.090	0.769	0.769	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.039	0.034	20.789	-0.797	-0.797	0.000	0.000	0.000	0.000
224	A	232	VAL	0	0.035	-0.013	16.555	0.231	0.231	0.000	0.000	0.000	0.000
225	A	233	GLY	0	-0.005	0.008	19.526	-0.143	-0.143	0.000	0.000	0.000	0.000
226	A	234	GLN	0	-0.081	-0.064	20.398	0.507	0.507	0.000	0.000	0.000	0.000
227	A	235	HIS	0	-0.012	0.018	21.498	0.702	0.702	0.000	0.000	0.000	0.000
228	A	236	MET	0	-0.036	0.002	14.563	-0.237	-0.237	0.000	0.000	0.000	0.000
229	A	237	ARG	1	0.879	0.920	19.190	12.203	12.203	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.839	-0.883	17.818	-17.025	-17.025	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.086	0.031	17.862	-0.838	-0.838	0.000	0.000	0.000	0.000
232	A	240	THR	0	0.005	0.025	17.748	-0.528	-0.528	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.052	0.015	16.912	0.742	0.742	0.000	0.000	0.000	0.000
234	A	242	GLN	0	-0.071	-0.049	19.584	0.405	0.405	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.056	-0.037	21.722	0.417	0.417	0.000	0.000	0.000	0.000
236	A	244	GLN	0	-0.024	-0.005	17.525	0.389	0.389	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.050	-0.016	21.829	0.224	0.224	0.000	0.000	0.000	0.000
238	A	246	GLN	0	-0.045	-0.002	24.353	0.663	0.663	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.823	-0.918	22.267	-12.197	-12.197	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.792	0.885	19.724	13.824	13.824	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.058	0.041	20.064	0.045	0.045	0.000	0.000	0.000	0.000
242	A	250	SER	0	0.028	0.024	20.037	0.263	0.263	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.050	-0.019	16.350	-1.092	-1.092	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.030	0.037	18.024	0.850	0.850	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.030	-0.022	17.485	-1.176	-1.176	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.021	0.007	18.205	1.000	1.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.023	-0.017	18.645	-0.762	-0.762	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.014	0.014	20.342	0.470	0.470	0.000	0.000	0.000	0.000
249	A	257	THR	0	-0.013	-0.028	22.043	-0.101	-0.101	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.717	-0.848	24.122	-12.143	-12.143	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.006	0.023	26.549	0.450	0.450	0.000	0.000	0.000	0.000
252	A	260	PRO	0	-0.010	0.015	29.125	-0.106	-0.106	0.000	0.000	0.000	0.000
253	A	261	LEU	0	0.002	0.001	29.690	0.217	0.217	0.000	0.000	0.000	0.000
254	A	262	MET	0	-0.016	-0.005	32.855	0.073	0.073	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.059	0.030	33.231	-0.151	-0.151	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.020	-0.012	33.557	-0.307	-0.307	0.000	0.000	0.000	0.000
257	A	265	GLN	0	0.009	-0.012	33.336	-0.246	-0.246	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.007	0.018	28.170	-0.293	-0.293	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.760	0.856	29.197	9.295	9.295	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.717	0.838	30.487	8.791	8.791	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.035	0.021	25.859	-0.125	-0.125	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.044	0.023	25.428	-0.404	-0.404	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.876	0.929	25.740	9.395	9.395	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.899	0.969	25.771	10.388	10.388	0.000	0.000	0.000	0.000
265	A	273	ALA	0	0.062	0.031	21.820	-0.256	-0.256	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.020	-0.026	22.559	-0.444	-0.444	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.034	-0.015	24.600	-0.094	-0.094	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.002	-0.001	21.204	-0.186	-0.186	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.017	-0.003	18.870	-0.645	-0.645	0.000	0.000	0.000	0.000
270	A	278	GLY	0	-0.005	0.010	20.466	-0.302	-0.302	0.000	0.000	0.000	0.000
271	A	279	ARG	1	0.768	0.874	20.057	14.324	14.324	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.048	-0.038	16.535	-0.318	-0.318	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.042	0.027	19.524	-0.320	-0.320	0.000	0.000	0.000	0.000
274	A	282	THR	0	-0.036	-0.020	21.306	0.710	0.710	0.000	0.000	0.000	0.000
275	A	283	PRO	0	-0.006	-0.001	23.107	0.185	0.185	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.017	0.019	25.143	0.364	0.364	0.000	0.000	0.000	0.000
277	A	285	GLY	0	-0.030	-0.013	25.050	0.436	0.436	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.037	-0.001	26.454	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	287	ASN	0	-0.035	-0.011	26.004	0.368	0.368	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.061	-0.058	22.159	-0.764	-0.764	0.000	0.000	0.000	0.000
281	A	289	GLY	0	0.051	0.032	23.484	0.496	0.496	0.000	0.000	0.000	0.000
282	A	290	ASP	-1	-0.830	-0.877	22.430	-14.866	-14.866	0.000	0.000	0.000	0.000
283	A	291	ILE	0	-0.009	-0.014	23.024	0.762	0.762	0.000	0.000	0.000	0.000
284	A	292	PHE	0	-0.006	-0.011	22.064	-0.618	-0.618	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.014	0.009	22.597	0.702	0.702	0.000	0.000	0.000	0.000
286	A	294	ALA	0	-0.027	-0.004	23.246	-0.632	-0.632	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.026	0.002	21.389	0.508	0.508	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.024	-0.037	25.493	-0.364	-0.364	0.000	0.000	0.000	0.000
289	A	297	THR	0	-0.008	-0.004	24.996	0.297	0.297	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.014	0.023	27.205	0.281	0.281	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.050	-0.038	30.637	0.205	0.205	0.000	0.000	0.000	0.000
292	A	300	GLN	0	0.042	0.021	29.683	0.317	0.317	0.000	0.000	0.000	0.000
293	A	301	ARG	1	0.881	0.935	33.509	8.504	8.504	0.000	0.000	0.000	0.000
294	A	302	PRO	0	0.052	0.021	35.461	-0.223	-0.223	0.000	0.000	0.000	0.000
295	A	303	MET	0	0.057	0.029	35.457	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	304	GLN	0	-0.024	0.005	37.728	0.302	0.302	0.000	0.000	0.000	0.000
297	A	305	HIS	0	0.009	0.001	38.738	0.131	0.131	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.820	0.898	39.345	7.941	7.941	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.024	-0.008	40.664	-0.115	-0.115	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.022	0.018	42.797	0.163	0.163	0.000	0.000	0.000	0.000
301	A	309	PRO	0	-0.022	-0.027	45.057	-0.106	-0.106	0.000	0.000	0.000	0.000
302	A	310	PHE	0	-0.022	-0.009	46.097	0.031	0.031	0.000	0.000	0.000	0.000
303	A	311	LEU	0	-0.018	-0.017	39.876	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.913	-0.938	42.390	-7.052	-7.052	0.000	0.000	0.000	0.000
305	A	313	VAL	0	-0.035	-0.030	37.396	-0.211	-0.211	0.000	0.000	0.000	0.000
306	A	314	GLU	-1	-0.802	-0.852	35.685	-8.455	-8.455	0.000	0.000	0.000	0.000
307	A	315	MET	0	-0.038	-0.022	36.271	-0.225	-0.225	0.000	0.000	0.000	0.000
308	A	316	VAL	0	0.001	0.011	32.834	0.211	0.211	0.000	0.000	0.000	0.000
309	A	317	ASN	0	0.042	0.012	36.138	0.105	0.105	0.000	0.000	0.000	0.000
310	A	318	ASP	-1	-0.718	-0.849	36.385	-8.758	-8.758	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.983	-0.976	36.244	-7.804	-7.804	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.015	0.004	34.280	-0.081	-0.081	0.000	0.000	0.000	0.000
313	A	321	LEU	0	-0.020	-0.003	31.342	-0.311	-0.311	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.867	-0.934	30.395	-9.865	-9.865	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.030	-0.010	28.237	-0.402	-0.402	0.000	0.000	0.000	0.000
316	A	324	VAL	0	0.050	0.028	26.447	-0.529	-0.529	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.036	-0.030	25.751	-0.512	-0.512	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.003	0.008	24.404	-0.370	-0.370	0.000	0.000	0.000	0.000
319	A	327	ALA	0	0.016	0.012	22.254	-0.597	-0.597	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.036	0.014	21.007	-0.778	-0.778	0.000	0.000	0.000	0.000
321	A	329	VAL	0	-0.038	-0.018	20.786	-0.693	-0.693	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.795	-0.904	19.214	-14.636	-14.636	0.000	0.000	0.000	0.000
323	A	331	SER	0	-0.076	-0.035	16.717	-1.022	-1.022	0.000	0.000	0.000	0.000
324	A	332	VAL	0	0.022	0.007	15.797	-1.158	-1.158	0.000	0.000	0.000	0.000
325	A	333	GLU	-1	-0.835	-0.909	15.861	-17.279	-17.279	0.000	0.000	0.000	0.000
326	A	334	GLU	-1	-0.751	-0.829	11.718	-22.194	-22.194	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.009	0.011	11.583	-2.165	-2.165	0.000	0.000	0.000	0.000
328	A	336	VAL	0	-0.016	-0.015	11.137	-2.099	-2.099	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.008	-0.013	10.570	-1.746	-1.746	0.000	0.000	0.000	0.000
330	A	338	ASN	0	0.023	-0.004	7.605	-3.432	-3.432	0.000	0.000	0.000	0.000
331	A	339	ALA	0	0.006	0.014	6.431	-5.595	-5.595	0.000	0.000	0.000	0.000
332	A	340	MET	0	-0.086	-0.031	6.942	-2.810	-2.810	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.065	-0.029	4.776	-2.131	-2.052	-0.001	-0.005	-0.073	0.000
334	A	342	ALA	0	0.050	0.029	2.590	-6.412	-4.861	0.556	-0.773	-1.334	-0.004
335	A	343	ALA	0	0.000	0.019	1.716	-44.717	-47.624	13.306	-6.159	-4.240	-0.079
336	A	344	GLU	-1	-0.833	-0.897	1.628	-118.999	-125.119	20.163	-8.810	-5.233	-0.095
337	A	345	ASP	-1	-0.804	-0.895	5.287	-24.359	-24.348	-0.001	0.000	-0.010	0.000
338	A	346	MET	0	-0.034	-0.001	8.406	0.267	0.267	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.012	0.006	10.815	1.390	1.390	0.000	0.000	0.000	0.000
340	A	348	GLY	0	-0.024	-0.024	14.585	-0.442	-0.442	0.000	0.000	0.000	0.000
341	A	349	THR	0	-0.028	-0.029	16.132	0.934	0.934	0.000	0.000	0.000	0.000
342	A	350	PRO	0	-0.006	-0.021	18.616	0.308	0.308	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.012	0.007	20.257	0.747	0.747	0.000	0.000	0.000	0.000
344	A	352	ASP	-1	-0.813	-0.833	17.138	-18.352	-18.352	0.000	0.000	0.000	0.000
345	A	353	ARG	1	0.922	0.946	20.174	13.573	13.573	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.017	0.010	17.475	0.379	0.379	0.000	0.000	0.000	0.000
347	A	355	LEU	0	0.011	0.013	13.110	-0.244	-0.244	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.024	-0.002	12.220	0.804	0.804	0.000	0.000	0.000	0.000
349	A	357	GLN	0	-0.017	-0.020	11.284	-0.851	-0.851	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.038	0.021	6.989	0.795	0.795	0.000	0.000	0.000	0.000
351	A	359	ILE	0	-0.038	-0.011	8.903	2.935	2.935	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.812	-0.908	9.534	-24.491	-24.491	0.000	0.000	0.000	0.000
353	A	361	HIS	0	0.052	0.012	4.957	5.505	5.505	0.000	0.000	0.000	0.000
354	A	362	GLU	-1	-0.759	-0.847	10.561	-17.374	-17.374	0.000	0.000	0.000	0.000
355	A	363	ARG	1	0.803	0.868	13.330	20.053	20.053	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.033	0.021	11.679	1.285	1.285	0.000	0.000	0.000	0.000
357	A	365	ARG	1	0.813	0.879	11.127	22.250	22.250	0.000	0.000	0.000	0.000
358	A	366	ALA	0	-0.011	-0.009	15.144	1.178	1.178	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.020	0.013	18.339	0.968	0.968	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.013	-0.004	15.104	0.811	0.811	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.803	0.888	15.612	17.288	17.288	0.000	0.000	0.000	0.000
362	A	370	GLN	0	-0.042	-0.020	20.638	0.510	0.510	0.000	0.000	0.000	0.000
363	A	371	TYR	0	-0.057	-0.044	22.487	0.733	0.733	0.000	0.000	0.000	0.000
364	A	372	GLY	0	-0.025	-0.002	23.734	0.274	0.274	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.793	0.885	20.241	13.201	13.201	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.029	0.001	14.665	-0.737	-0.737	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.022	-0.008	16.618	0.454	0.454	0.000	0.000	0.000	0.000

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