FMO DATABASE

FMODB ID: R8Y28

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3325915.349865
FMO2-HF: Nuclear repulsion	3227151.803636
FMO2-HF: Total energy	-98763.546229
FMO2-MP2: Total energy	-99049.694783

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.
-16.066	-4.674	11.474	-7.737	-15.13	-0.038

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 : -0.021 / q_NPA : -0.006

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	-0.756	-0.891	3.112	-2.343	0.074	0.119	-1.185	-1.350	-0.001
4	A	4	ARG	1	0.811	0.899	5.500	0.908	0.908	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.847	-0.924	2.132	-5.632	-3.860	5.624	-3.550	-3.845	-0.036
6	A	6	ALA	0	0.025	0.021	3.525	0.244	1.131	0.069	-0.189	-0.767	0.000
7	A	7	LEU	0	-0.009	0.011	4.518	-0.130	-0.047	0.004	-0.006	-0.080	0.000
8	A	8	ARG	1	0.918	0.955	5.239	1.414	1.414	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.027	0.010	2.958	-0.765	-0.050	0.313	-0.154	-0.875	-0.001
10	A	10	SER	0	-0.019	-0.021	7.195	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.829	0.911	9.442	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.978	-0.974	10.038	-0.379	-0.379	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.015	0.003	7.868	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.008	-0.006	12.009	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.011	-0.001	14.900	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.884	-0.953	15.337	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.017	0.009	15.149	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.928	0.971	17.727	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.902	0.958	19.832	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.037	0.028	20.306	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.004	-0.005	21.191	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.072	-0.043	23.622	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.052	-0.021	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.019	0.013	26.211	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.020	0.003	28.464	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.045	0.008	30.893	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.925	0.958	32.378	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.864	-0.944	30.461	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.810	0.913	27.631	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.003	-0.009	28.665	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.871	0.951	31.217	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.862	-0.929	30.129	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.056	-0.027	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.006	0.002	28.753	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.097	-0.021	28.502	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.062	0.044	25.769	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.943	0.939	24.470	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.961	-0.962	25.099	0.045	0.045	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.008	-0.006	26.817	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.004	-0.015	27.765	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.038	-0.032	28.500	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.087	0.067	24.074	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.885	0.962	26.264	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	-0.017	25.523	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.003	-0.016	24.667	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.764	-0.857	21.757	0.056	0.056	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.984	0.997	20.397	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.017	0.012	20.277	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.004	-0.004	18.211	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.767	-0.869	16.185	0.082	0.082	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.933	-0.982	15.505	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.048	-0.025	15.677	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.016	0.007	12.258	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.034	-0.015	10.870	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.968	-0.980	10.954	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	0.018	8.304	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.001	-0.010	5.267	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.930	0.969	6.088	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.866	0.947	8.293	0.522	0.522	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.912	-0.953	2.517	-5.149	-3.942	0.464	-0.599	-1.072	-0.005
61	A	61	ARG	1	0.909	0.947	4.050	0.995	1.224	0.000	-0.027	-0.202	0.000
62	A	62	VAL	0	-0.028	-0.016	2.764	-0.697	0.001	0.287	-0.163	-0.823	-0.001
63	A	63	THR	0	-0.036	-0.017	5.482	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	0.006	7.586	0.227	0.227	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.032	-0.018	9.676	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.005	-0.009	13.109	0.049	0.049	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.940	-0.996	15.528	0.073	0.073	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.926	-0.970	19.017	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.070	-0.056	16.026	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.057	-0.010	17.663	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.016	-0.023	13.683	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.028	-0.015	12.092	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.007	-0.001	10.465	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.931	-0.977	10.513	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.046	-0.007	7.044	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.890	-0.941	7.886	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.054	-0.017	2.720	-1.456	-0.560	1.212	-0.450	-1.658	0.004
78	A	78	PHE	0	0.006	0.005	6.169	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.007	-0.016	5.211	0.481	0.481	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.064	-0.019	8.243	-0.295	-0.295	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.006	-0.012	10.515	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.770	-0.844	12.534	0.076	0.076	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.021	-0.007	14.423	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.045	-0.045	16.034	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.750	-0.852	19.453	0.110	0.110	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.034	0.009	21.063	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.028	-0.052	23.703	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.026	-0.018	25.677	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.002	-0.029	27.679	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.060	0.059	25.487	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.081	-0.047	27.602	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.861	0.930	30.183	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.002	0.009	30.979	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.027	-0.009	30.530	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.002	0.006	28.509	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.016	-0.031	25.573	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.036	0.024	23.024	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.011	-0.022	18.708	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.001	0.043	13.590	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.029	-0.025	14.380	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.050	0.014	8.350	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.068	-0.024	9.810	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.050	0.021	2.958	-0.938	-0.690	2.579	-0.545	-2.283	0.001
104	A	104	SER	0	0.047	0.011	6.654	-0.593	-0.593	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.067	-0.054	3.312	0.750	1.850	0.008	-0.493	-0.616	0.001
106	A	106	SER	0	-0.018	-0.041	7.870	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.774	-0.837	10.917	0.264	0.264	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.909	0.957	13.161	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.052	0.025	13.381	0.037	0.037	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.861	0.930	13.979	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.895	-0.896	10.874	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.011	-0.002	9.728	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.053	-0.031	2.680	-1.742	-0.602	0.795	-0.376	-1.559	0.000
114	A	114	PHE	0	0.000	-0.005	6.298	-0.168	-0.168	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.007	0.011	8.197	0.222	0.222	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.041	-0.033	10.641	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.022	0.000	12.382	0.032	0.032	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.026	15.676	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.075	0.039	17.415	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.015	-0.021	18.145	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.066	-0.022	21.699	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.064	-0.054	24.438	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.050	-0.012	21.594	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.857	-0.902	21.332	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.791	-0.905	14.802	0.060	0.060	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	0.002	17.228	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.024	-0.020	11.675	0.053	0.053	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.012	0.011	12.141	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.759	-0.858	9.623	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.102	-0.067	10.774	0.076	0.076	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.105	-0.060	12.678	0.039	0.039	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	-0.006	14.689	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.018	0.016	14.968	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.067	-0.057	14.767	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.921	0.957	17.984	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.010	-0.007	19.460	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.002	0.010	18.280	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.958	-0.983	19.284	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.859	0.925	18.829	0.036	0.036	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.033	-0.001	19.688	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.975	-0.993	21.847	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.015	0.006	23.829	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.012	-0.012	26.098	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.929	-0.971	29.830	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.002	0.013	32.236	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.804	-0.897	33.973	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.994	-1.019	36.436	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.027	0.001	37.358	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.007	0.020	38.925	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.048	-0.022	35.221	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	-0.005	33.897	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.072	0.032	32.536	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.013	0.001	27.644	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.009	-0.010	30.914	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.075	-0.088	27.578	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.036	-0.011	32.063	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.045	-0.019	35.071	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.823	-0.904	38.168	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.792	0.904	39.327	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.895	0.946	42.699	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.042	0.017	38.114	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.006	0.007	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.004	-0.002	36.193	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.898	0.971	38.148	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.840	0.902	37.073	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.025	0.037	35.942	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.849	0.928	32.861	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.037	0.005	31.355	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.011	-0.007	28.385	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.007	0.009	28.422	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.034	-0.006	22.486	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.072	0.034	22.752	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.036	18.004	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.034	0.001	19.967	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.786	-0.831	21.864	0.057	0.057	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.025	-0.015	20.205	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.005	0.001	19.035	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.052	-0.023	21.628	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.031	0.000	23.660	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.010	0.000	20.625	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.790	-0.884	22.649	0.040	0.040	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.038	0.037	24.348	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.125	-0.078	27.301	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.113	-0.077	28.548	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.749	-0.871	29.135	0.030	0.030	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.074	-0.027	28.953	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.022	0.008	25.214	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.007	0.002	28.135	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.792	-0.888	27.432	0.067	0.067	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.045	-0.002	29.307	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.791	0.902	27.983	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.079	0.036	32.218	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.027	0.002	33.720	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.864	0.927	28.257	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.022	-0.024	27.831	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.021	0.030	22.182	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.969	0.985	20.582	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.037	0.021	16.033	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.027	0.000	15.206	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	ASH	0	-0.078	-0.081	16.144	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.027	-0.008	18.631	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.011	0.008	13.944	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.034	0.021	12.885	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.059	0.017	14.155	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.034	-0.019	17.661	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.006	0.012	11.048	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.009	-0.020	14.503	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.003	-0.008	16.381	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.948	-0.969	17.879	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.860	0.941	13.207	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	0.011	17.767	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.011	0.009	20.783	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.062	-0.022	22.388	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.945	0.982	22.842	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.026	-0.015	21.935	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.064	-0.028	23.378	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.735	-0.855	25.656	0.068	0.068	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.024	-0.028	27.416	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.889	-0.940	30.345	0.044	0.044	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.037	-0.020	29.652	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-1.007	-0.983	26.367	0.055	0.055	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.007	-0.020	22.104	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.086	0.031	20.695	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.027	0.014	18.242	0.017	0.017	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.015	-0.024	18.023	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.919	0.987	19.004	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.935	0.965	16.564	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.011	-0.022	10.015	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	229	ASH	0	-0.047	-0.078	14.867	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.080	-0.040	16.603	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.017	0.025	17.758	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.884	-0.946	21.095	0.066	0.066	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.831	0.921	22.834	-0.062	-0.062	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.014	-0.015	20.570	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.077	-0.041	25.240	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.002	-0.007	22.628	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.004	0.004	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.007	0.001	24.862	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.027	-0.007	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.045	0.033	27.315	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.850	-0.955	27.003	0.031	0.031	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.832	0.927	29.857	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.020	-0.022	31.992	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.012	0.003	28.183	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.048	0.012	31.665	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.903	0.948	34.344	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.004	0.001	31.862	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.024	0.025	31.198	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.940	-0.972	34.889	0.023	0.023	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.053	-0.024	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.035	-0.029	33.553	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.886	0.979	37.809	-0.026	-0.026	0.000	0.000	0.000	0.000

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