FMO DATABASE

FMODB ID: KGV13

Calculation Name: 3LPM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LPM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2768621.118746
FMO2-HF: Nuclear repulsion	2681234.222996
FMO2-HF: Total energy	-87386.89575
FMO2-MP2: Total energy	-87644.220274

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-13.268	-11.563	-0.003	-0.798	-0.904	0.002

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.998 / q_NPA : 0.991

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	7	LYS	1	0.871	0.923	3.735	31.570	33.275	-0.003	-0.798	-0.904	0.002
4	A	8	LEU	0	0.043	0.035	5.699	0.692	0.692	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.042	-0.025	8.918	0.134	0.134	0.000	0.000	0.000	0.000
6	A	10	GLY	0	-0.005	0.004	11.689	0.781	0.781	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.767	-0.884	14.475	-14.733	-14.733	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.783	-0.869	12.498	-22.231	-22.231	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.847	0.906	13.356	14.969	14.969	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.002	0.003	8.645	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.727	-0.811	12.711	-15.239	-15.239	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.030	-0.027	14.389	-1.669	-1.669	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.019	0.010	16.404	0.828	0.828	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.012	-0.014	18.368	-0.351	-0.351	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.003	0.022	20.341	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.896	-0.974	18.830	-14.163	-14.163	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.073	-0.032	16.791	-1.063	-1.063	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.017	0.030	13.368	-1.291	-1.291	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.805	0.881	10.482	21.721	21.721	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.006	0.018	12.746	-0.741	-0.741	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.016	-0.003	8.815	0.558	0.558	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.050	-0.037	13.052	1.000	1.000	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.001	-0.028	16.393	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.019	0.001	18.759	0.341	0.341	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.017	-0.004	21.089	0.544	0.544	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.056	-0.023	20.252	0.355	0.355	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.042	0.007	20.059	0.339	0.339	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.007	-0.008	20.173	-0.796	-0.796	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.014	0.013	19.256	0.580	0.580	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.039	0.020	22.896	0.144	0.144	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.058	0.002	26.127	-0.244	-0.244	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.799	-0.886	28.400	-9.738	-9.738	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.030	0.022	24.261	0.071	0.071	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.029	0.014	23.842	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.011	-0.009	26.058	0.131	0.131	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.007	0.011	27.907	0.212	0.212	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.007	0.005	24.782	0.128	0.128	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.854	0.926	26.715	10.860	10.860	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.022	-0.006	28.954	0.263	0.263	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.005	0.011	28.610	0.373	0.373	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.042	-0.015	29.971	-0.189	-0.189	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.015	-0.007	25.649	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.017	-0.002	28.213	0.315	0.315	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.007	0.002	29.532	-0.247	-0.247	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.969	0.975	28.368	9.470	9.470	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.926	0.972	25.783	11.668	11.668	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.071	0.031	26.858	0.042	0.042	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.913	0.953	25.004	11.299	11.299	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.021	0.006	23.622	0.608	0.608	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.017	0.011	23.588	-0.488	-0.488	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.799	-0.892	22.386	-13.062	-13.062	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.006	-0.017	23.744	-0.360	-0.360	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.058	-0.025	25.503	0.212	0.212	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.030	-0.040	20.468	-0.314	-0.314	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.041	0.032	20.932	-0.283	-0.283	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.045	-0.040	16.723	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.033	0.010	16.262	-1.112	-1.112	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.001	0.007	17.591	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.033	0.011	19.309	0.026	0.026	0.000	0.000	0.000	0.000
60	A	64	PRO	0	-0.008	-0.007	17.895	0.095	0.095	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.039	0.020	13.235	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.015	0.035	17.261	0.143	0.143	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.071	-0.048	20.545	0.464	0.464	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.044	-0.032	17.376	0.188	0.188	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.020	0.025	17.965	0.347	0.347	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.837	0.910	20.240	12.309	12.309	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.026	-0.003	22.833	0.555	0.555	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.962	0.979	21.605	13.145	13.145	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.094	-0.042	21.913	-0.279	-0.279	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.901	0.949	17.907	16.225	16.225	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.009	-0.001	19.120	0.931	0.931	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.008	0.020	18.982	-0.710	-0.710	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.035	0.007	19.173	0.711	0.711	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.046	-0.027	19.676	-0.560	-0.560	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.842	-0.933	19.961	-13.132	-13.132	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.016	-0.005	20.996	-0.463	-0.463	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.045	-0.020	22.758	0.173	0.173	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.823	-0.933	18.411	-17.038	-17.038	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.877	0.955	15.332	17.240	17.240	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.023	-0.014	16.935	-0.939	-0.939	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.069	0.035	16.666	-0.988	-0.988	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.844	-0.901	12.233	-26.557	-26.557	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.011	0.005	12.249	-1.708	-1.708	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.005	0.023	12.505	-1.341	-1.341	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.885	0.923	10.943	19.357	19.357	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.738	0.839	8.072	23.487	23.487	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.012	-0.009	7.709	-3.296	-3.296	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.025	-0.012	9.937	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.014	0.018	5.311	-0.437	-0.437	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.084	-0.040	5.013	-3.295	-3.295	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.027	-0.042	6.234	0.421	0.421	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.063	-0.012	6.348	3.006	3.006	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.024	0.007	8.856	2.725	2.725	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.836	-0.931	6.488	-37.636	-37.636	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.907	-0.934	11.184	-21.087	-21.087	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.186	-0.098	13.938	1.540	1.540	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.015	-0.012	14.480	1.563	1.563	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.907	-0.945	14.285	-17.820	-17.820	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.037	-0.013	14.552	1.072	1.072	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.014	-0.016	16.623	-0.308	-0.308	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.858	-0.911	17.251	-17.570	-17.570	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.072	-0.082	21.135	0.325	0.325	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.785	-0.878	24.766	-10.236	-10.236	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.076	0.025	27.874	0.148	0.148	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.803	0.884	29.090	9.988	9.988	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.847	0.923	30.478	10.592	10.592	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.086	0.059	24.864	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.016	-0.019	28.314	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.852	-0.888	29.028	-10.032	-10.032	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.047	-0.020	23.505	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.032	-0.004	24.391	-0.246	-0.246	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.020	-0.013	27.613	0.437	0.437	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.943	0.962	30.954	8.210	8.210	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.866	-0.928	33.621	-8.178	-8.178	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.892	0.948	30.253	9.702	9.702	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.011	0.009	28.690	-0.219	-0.219	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.853	-0.927	29.182	-10.072	-10.072	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.003	0.002	28.228	0.360	0.360	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.017	0.010	28.035	-0.392	-0.392	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.009	-0.007	25.804	0.491	0.491	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.022	-0.007	27.729	-0.317	-0.317	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.076	0.024	26.898	0.569	0.569	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.028	0.015	27.870	-0.332	-0.332	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.005	0.021	27.189	0.225	0.225	0.000	0.000	0.000	0.000
125	A	152	MET	0	0.060	0.017	39.265	0.080	0.080	0.000	0.000	0.000	0.000
126	A	153	CYS	0	0.038	0.005	39.735	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	154	THR	0	0.047	0.022	34.467	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	155	LEU	0	0.000	0.015	35.701	-0.233	-0.233	0.000	0.000	0.000	0.000
129	A	156	GLU	-1	-0.727	-0.834	37.094	-7.535	-7.535	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.855	-0.913	35.334	-8.663	-8.663	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.023	-0.023	31.742	-0.147	-0.147	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.005	0.006	33.819	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.899	0.943	36.415	8.585	8.585	0.000	0.000	0.000	0.000
134	A	161	VAL	0	-0.018	-0.003	31.097	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	162	ALA	0	0.049	0.022	32.040	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.048	0.021	33.060	-0.068	-0.068	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.103	-0.047	34.253	0.046	0.046	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.068	0.018	28.839	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.051	0.005	31.808	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.829	0.917	31.543	10.165	10.165	0.000	0.000	0.000	0.000
141	A	168	GLN	0	-0.024	-0.035	35.805	0.095	0.095	0.000	0.000	0.000	0.000
142	A	169	GLY	0	-0.016	-0.015	37.987	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	170	GLY	0	-0.019	0.002	34.558	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.818	0.900	33.323	9.333	9.333	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.032	0.022	32.470	-0.357	-0.357	0.000	0.000	0.000	0.000
146	A	173	ASN	0	-0.026	-0.021	30.574	0.498	0.498	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.022	0.003	31.227	-0.336	-0.336	0.000	0.000	0.000	0.000
148	A	175	VAL	0	0.025	0.031	30.368	0.217	0.217	0.000	0.000	0.000	0.000
149	A	176	HIS	0	-0.005	-0.025	33.244	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.895	0.940	33.553	9.040	9.040	0.000	0.000	0.000	0.000
151	A	178	PRO	0	0.008	0.002	38.854	0.088	0.088	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.860	-0.938	41.536	-7.596	-7.596	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.816	0.895	40.611	7.606	7.606	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.017	0.003	41.141	0.016	0.016	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.028	-0.004	42.986	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	183	ASP	-1	-0.737	-0.842	44.254	-6.945	-6.945	0.000	0.000	0.000	0.000
157	A	184	ILE	0	-0.055	-0.037	38.643	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	185	ILE	0	-0.021	-0.007	42.231	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.886	-0.933	44.169	-6.624	-6.624	0.000	0.000	0.000	0.000
160	A	187	ILE	0	-0.054	-0.035	40.852	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.038	-0.019	38.912	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.831	0.892	41.641	6.755	6.755	0.000	0.000	0.000	0.000
163	A	190	LYS	1	0.846	0.927	44.310	7.243	7.243	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.091	-0.071	40.249	0.013	0.013	0.000	0.000	0.000	0.000
165	A	192	ARG	1	0.816	0.882	40.939	7.391	7.391	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.007	-0.003	36.550	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.759	-0.846	40.955	-6.835	-6.835	0.000	0.000	0.000	0.000
168	A	195	PRO	0	-0.001	0.002	41.157	-0.194	-0.194	0.000	0.000	0.000	0.000
169	A	196	LYS	1	0.771	0.873	40.559	7.364	7.364	0.000	0.000	0.000	0.000
170	A	197	ARG	1	0.765	0.880	34.446	9.043	9.043	0.000	0.000	0.000	0.000
171	A	198	ILE	0	0.039	0.026	39.254	-0.132	-0.132	0.000	0.000	0.000	0.000
172	A	199	GLN	0	-0.016	-0.020	35.588	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	200	PHE	0	0.030	0.027	38.383	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	201	VAL	0	0.016	0.005	34.799	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.003	-0.014	38.099	0.063	0.063	0.000	0.000	0.000	0.000
176	A	203	PRO	0	0.019	0.010	37.757	-0.117	-0.117	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.955	0.983	38.687	7.496	7.496	0.000	0.000	0.000	0.000
178	A	205	SER	0	0.008	-0.011	41.448	0.004	0.004	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.825	-0.895	44.183	-6.770	-6.770	0.000	0.000	0.000	0.000
180	A	207	ARG	1	0.828	0.914	43.071	7.022	7.022	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.906	-0.940	44.565	-6.872	-6.872	0.000	0.000	0.000	0.000
182	A	209	ALA	0	-0.040	-0.021	41.310	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	210	ASN	0	0.047	0.014	36.393	0.105	0.105	0.000	0.000	0.000	0.000
184	A	211	THR	0	-0.021	-0.012	33.848	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.038	-0.011	37.213	0.175	0.175	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.015	0.000	32.634	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.025	0.007	35.665	0.314	0.314	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.755	-0.869	35.225	-9.131	-9.131	0.000	0.000	0.000	0.000
189	A	216	GLY	0	0.032	0.002	36.722	0.320	0.320	0.000	0.000	0.000	0.000
190	A	217	ILE	0	-0.044	-0.007	37.162	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	218	LYS	1	0.766	0.878	37.401	8.680	8.680	0.000	0.000	0.000	0.000
192	A	219	ASP	-1	-0.790	-0.877	39.380	-7.565	-7.565	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.015	0.001	42.325	0.117	0.117	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.942	0.965	43.419	6.744	6.744	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.095	0.044	46.122	-0.124	-0.124	0.000	0.000	0.000	0.000
196	A	223	GLY	0	-0.016	-0.008	47.344	0.087	0.087	0.000	0.000	0.000	0.000
197	A	224	VAL	0	0.015	0.020	43.684	-0.163	-0.163	0.000	0.000	0.000	0.000
198	A	225	LYS	1	0.937	0.970	43.025	7.190	7.190	0.000	0.000	0.000	0.000
199	A	226	TYR	0	0.032	0.001	42.892	-0.197	-0.197	0.000	0.000	0.000	0.000
200	A	227	VAL	0	-0.051	-0.021	37.992	0.102	0.102	0.000	0.000	0.000	0.000
201	A	228	PRO	0	0.029	0.012	40.412	0.035	0.035	0.000	0.000	0.000	0.000
202	A	229	PRO	0	0.032	0.027	39.568	-0.229	-0.229	0.000	0.000	0.000	0.000
203	A	230	VAL	0	-0.021	-0.010	34.513	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	231	ILE	0	0.039	0.016	37.965	0.074	0.074	0.000	0.000	0.000	0.000
205	A	232	VAL	0	-0.029	-0.012	33.217	-0.149	-0.149	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.037	-0.022	31.875	-0.155	-0.155	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.788	-0.905	37.175	-7.743	-7.743	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.972	-1.008	40.084	-6.939	-6.939	0.000	0.000	0.000	0.000
209	A	236	LEU	0	-0.007	0.004	40.150	0.109	0.109	0.000	0.000	0.000	0.000
210	A	237	GLY	0	-0.101	-0.041	38.358	0.007	0.007	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.828	-0.911	32.157	-9.705	-9.705	0.000	0.000	0.000	0.000
212	A	239	TYR	0	-0.028	-0.009	28.616	0.177	0.177	0.000	0.000	0.000	0.000
213	A	240	THR	0	0.009	0.008	33.873	0.153	0.153	0.000	0.000	0.000	0.000
214	A	241	PRO	0	0.033	-0.002	33.959	-0.280	-0.280	0.000	0.000	0.000	0.000
215	A	242	VAL	0	0.037	0.009	33.529	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	243	ILE	0	-0.006	0.002	30.178	-0.263	-0.263	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.864	0.926	29.549	8.831	8.831	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.859	-0.902	28.435	-10.412	-10.412	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.055	-0.042	27.242	-0.396	-0.396	0.000	0.000	0.000	0.000
220	A	247	LEU	0	-0.014	0.004	25.028	-0.464	-0.464	0.000	0.000	0.000	0.000
221	A	248	TYR	0	-0.052	-0.042	23.914	-0.299	-0.299	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.015	0.016	25.231	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)