FMO DATABASE

FMODB ID: KG253

Calculation Name: 1LBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LBV

Chain ID: A

ChEMBL ID:

UniProt ID: O30298

Base Structure: X-ray

Registration Date: 2023-09-22

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3338979.760015
FMO2-HF: Nuclear repulsion	3240213.624396
FMO2-HF: Total energy	-98766.135619
FMO2-MP2: Total energy	-99052.351408

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:1:MET)

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

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.
-13.307	-0.84	9.318	-6.958	-14.83	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.030

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	3	GLU	-1	-0.738	-0.854	3.130	-2.705	0.574	0.089	-1.760	-1.609	0.001
4	A	4	ARG	1	0.811	0.876	5.657	2.469	2.469	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.829	-0.907	2.357	-4.222	-2.146	2.216	-1.813	-2.479	-0.015
6	A	6	ALA	0	0.009	0.016	3.754	0.406	1.013	0.016	-0.113	-0.510	0.000
7	A	7	LEU	0	0.001	0.016	4.906	-0.225	-0.167	0.000	-0.013	-0.045	0.000
8	A	8	ARG	1	0.739	0.850	3.864	1.313	1.488	-0.001	-0.020	-0.155	0.000
9	A	9	ILE	0	0.023	0.007	2.344	-0.479	-0.082	1.310	-0.275	-1.433	-0.002
10	A	10	SER	0	-0.024	-0.027	6.923	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.817	0.875	9.778	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.970	-0.977	8.932	-0.230	-0.230	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.013	-0.001	8.103	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.016	-0.001	12.077	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.008	0.003	14.968	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.790	-0.874	15.364	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.019	0.006	14.999	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.819	0.922	17.626	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.793	0.874	18.974	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.026	20.329	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.011	-0.002	21.105	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.034	-0.011	23.558	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.058	-0.031	25.132	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.028	0.019	26.209	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.014	-0.001	28.145	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.048	0.024	30.576	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.939	0.957	32.211	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.807	-0.887	30.612	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.821	0.887	27.090	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.011	-0.010	28.735	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.791	0.891	31.367	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.811	-0.889	30.059	0.083	0.083	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.023	-0.013	27.299	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.020	0.021	28.586	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.045	-0.018	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.087	0.058	25.334	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.834	0.897	24.523	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.806	-0.882	24.369	0.140	0.140	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.015	0.003	26.112	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.016	-0.011	27.490	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.048	-0.037	28.551	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.003	0.014	24.403	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.779	0.873	26.429	-0.089	-0.089	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.022	-0.008	25.472	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.005	-0.009	24.506	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.775	-0.864	21.725	0.136	0.136	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.758	0.855	19.769	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.002	-0.003	20.212	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.012	0.006	18.382	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.736	-0.851	16.104	0.270	0.270	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.853	-0.912	15.246	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.030	-0.016	15.520	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.012	0.002	12.314	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.040	-0.021	10.840	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.943	-0.967	10.709	0.036	0.036	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.028	0.000	8.523	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.019	0.004	4.722	-0.192	-0.129	-0.001	-0.001	-0.060	0.000
58	A	58	ARG	1	0.936	0.966	5.768	-0.421	-0.421	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.843	0.929	7.759	0.143	0.143	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.779	-0.872	2.224	-4.819	-3.506	1.883	-1.230	-1.967	-0.013
61	A	61	ARG	1	0.826	0.895	3.752	-0.818	-0.565	0.002	-0.037	-0.218	0.000
62	A	62	VAL	0	-0.024	-0.018	2.557	-0.265	0.293	0.783	-0.215	-1.126	-0.002
63	A	63	THR	0	-0.016	-0.017	5.350	-0.325	-0.309	-0.001	-0.001	-0.014	0.000
64	A	64	VAL	0	0.013	0.009	7.320	0.159	0.159	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.050	-0.036	9.321	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.017	-0.027	12.827	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.793	-0.887	15.404	0.178	0.178	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.857	-0.899	18.714	0.127	0.127	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.047	-0.055	15.888	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.028	0.010	17.481	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.018	-0.020	13.374	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.024	-0.017	12.200	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.007	-0.003	9.917	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.949	-0.979	10.396	0.323	0.323	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.006	0.012	7.188	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.852	-0.906	7.143	0.902	0.902	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.036	-0.004	2.794	-1.470	-0.703	1.345	-0.469	-1.643	0.005
78	A	78	PHE	0	0.034	0.019	6.166	-0.185	-0.185	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.024	-0.025	4.695	0.354	0.502	-0.001	-0.013	-0.134	0.000
80	A	80	ALA	0	-0.030	0.008	8.007	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.015	-0.005	10.466	0.085	0.085	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.806	-0.886	12.336	0.181	0.181	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.018	-0.002	14.981	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.031	-0.028	16.254	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.702	-0.820	19.296	0.159	0.159	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.075	0.036	21.053	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.002	-0.027	23.750	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.039	-0.006	25.578	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.003	-0.026	27.506	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.049	0.035	25.210	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.064	-0.065	27.297	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.826	0.910	29.972	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.003	0.009	30.900	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.016	0.011	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.004	-0.003	28.769	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.006	-0.022	25.982	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.024	0.021	22.826	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.011	-0.018	18.915	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.021	0.022	13.740	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.048	-0.034	14.808	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.034	0.001	8.478	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.082	-0.043	9.836	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.050	0.027	3.184	-1.024	-0.190	0.908	-0.316	-1.426	0.001
104	A	104	SER	0	0.043	0.003	6.795	-0.651	-0.651	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.044	-0.034	3.708	1.025	1.767	0.002	-0.310	-0.435	0.001
106	A	106	SER	0	-0.021	-0.017	7.767	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.724	-0.815	10.952	0.446	0.446	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.776	0.881	13.265	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.055	0.033	13.124	0.073	0.073	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.869	0.928	13.982	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.840	-0.894	11.070	0.108	0.108	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.014	0.009	9.717	0.042	0.042	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.042	-0.028	2.800	-1.915	-0.734	0.768	-0.372	-1.576	0.001
114	A	114	PHE	0	0.010	0.003	6.430	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.010	0.022	8.370	0.238	0.238	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.043	-0.053	10.906	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.007	-0.009	12.785	0.045	0.045	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.028	0.025	16.063	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.050	0.030	17.713	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.006	-0.008	18.039	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.058	-0.007	21.768	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.030	-0.056	25.025	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.015	-0.024	22.150	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.835	-0.853	21.514	0.039	0.039	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.745	-0.817	14.924	0.075	0.075	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.033	-0.033	17.503	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.029	-0.021	12.202	0.071	0.071	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.007	0.004	12.391	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.784	-0.867	10.158	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.084	-0.080	10.945	0.083	0.083	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.092	-0.045	12.882	0.045	0.045	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.012	-0.001	15.068	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.030	0.026	15.205	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.036	-0.045	14.935	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.853	0.894	18.105	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.027	-0.027	19.512	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.002	0.012	18.097	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.990	-0.980	19.146	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.830	0.896	18.339	0.159	0.159	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.033	-0.006	19.870	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.935	-0.972	21.755	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.033	-0.007	24.082	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.003	-0.027	26.368	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.876	-0.959	30.139	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.012	0.021	32.383	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.794	-0.891	34.166	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.860	-0.924	36.624	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.025	0.001	37.675	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.003	0.023	39.304	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.026	-0.013	35.307	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.049	-0.044	33.944	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.077	0.029	32.841	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.039	-0.012	27.870	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.012	-0.018	31.080	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.048	-0.047	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.024	-0.014	32.091	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.030	-0.018	35.197	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.790	-0.871	38.473	0.045	0.045	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.779	0.871	39.238	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.907	0.949	42.544	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.054	0.031	38.575	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.020	-0.008	40.811	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.010	-0.003	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.832	0.926	38.799	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.863	0.921	37.080	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.036	0.047	36.083	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.848	0.924	33.241	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.041	0.023	31.372	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.037	-0.026	28.449	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.008	0.015	28.569	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.064	-0.038	22.702	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.047	0.024	22.774	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.031	18.149	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.029	-0.002	20.181	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.767	-0.860	22.243	0.080	0.080	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.033	-0.007	20.322	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.013	-0.005	19.341	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.052	-0.019	21.849	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.025	-0.003	24.195	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.002	0.001	20.815	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.714	-0.805	22.912	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.013	0.015	24.705	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.104	-0.067	27.501	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.097	-0.068	28.883	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.730	-0.830	29.189	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.074	-0.022	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.027	0.010	25.628	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.016	-0.003	28.412	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.802	-0.877	27.553	0.111	0.111	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.048	0.011	29.525	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.794	0.883	27.698	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.069	0.029	32.231	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.030	-0.001	33.562	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.810	0.898	28.099	-0.101	-0.101	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.005	-0.015	27.903	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.008	0.022	22.119	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.796	0.859	20.336	-0.189	-0.189	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.017	0.003	15.829	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.007	0.003	14.990	0.025	0.025	0.000	0.000	0.000	0.000
200	A	200	ASH	0	-0.059	-0.054	16.045	0.020	0.020	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.010	0.003	18.776	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.013	0.001	13.965	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.030	0.026	13.478	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.076	0.021	14.463	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.026	-0.021	18.042	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.022	0.025	11.221	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.025	-0.001	14.727	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.017	-0.001	16.617	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.926	-0.957	16.996	0.074	0.074	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.751	0.881	13.817	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	0.032	18.087	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.006	0.001	21.158	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.057	-0.022	22.726	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.839	0.911	23.090	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.009	-0.026	21.903	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.061	-0.024	23.913	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.700	-0.847	25.798	0.115	0.115	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.055	-0.027	27.615	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.863	-0.924	30.289	0.061	0.061	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.007	0.001	29.888	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.942	-0.968	25.825	0.092	0.092	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.006	-0.009	22.427	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.078	0.020	20.545	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.033	0.025	18.271	0.028	0.028	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.008	-0.015	18.265	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.790	0.916	19.274	-0.123	-0.123	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.842	0.902	16.473	-0.236	-0.236	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.005	-0.014	9.626	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	229	ASH	0	-0.024	-0.058	14.543	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.040	-0.017	16.287	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.015	0.007	17.067	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.833	-0.909	20.976	0.122	0.122	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.850	0.933	22.751	-0.136	-0.136	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.013	-0.017	20.752	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.088	-0.050	25.332	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.010	-0.012	22.988	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.006	0.009	26.885	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.008	0.011	24.929	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.037	0.006	26.704	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.059	0.027	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.808	-0.900	28.424	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.788	0.902	29.889	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.012	-0.013	32.212	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.034	-0.011	28.005	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.062	0.019	31.651	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.794	0.883	34.353	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.001	-0.009	31.829	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.014	0.015	31.196	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.838	-0.901	34.993	0.026	0.026	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.047	-0.013	37.778	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.016	-0.014	33.428	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.753	0.892	37.428	-0.028	-0.028	0.000	0.000	0.000	0.000

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