FMO DATABASE

FMODB ID: M3R4Z

Calculation Name: 1D02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D02

Chain ID: A

ChEMBL ID:

UniProt ID: P43642

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2230034.411672
FMO2-HF: Nuclear repulsion	2151569.607455
FMO2-HF: Total energy	-78464.804217
FMO2-MP2: Total energy	-78699.456829

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-18.897	-13.766	10.711	-6.626	-9.215	-0.056

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.009

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	8	GLY	0	0.095	0.046	3.869	-1.689	-0.112	-0.009	-0.751	-0.817	0.004
4	A	9	ARG	1	0.883	0.941	6.128	-0.442	-0.442	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.037	0.018	7.650	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.009	0.002	10.460	0.103	0.103	0.000	0.000	0.000	0.000
7	A	12	TRP	0	0.038	-0.012	12.571	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.028	-0.003	15.460	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.062	0.046	15.539	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.021	-0.001	16.887	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.014	-0.010	18.714	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.024	0.011	20.528	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.014	-0.002	20.810	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.915	0.963	22.831	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.033	-0.020	24.807	0.000	0.000	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.067	-0.045	25.775	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.012	-0.001	27.585	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.006	0.010	26.237	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.892	-0.952	27.586	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.010	0.000	22.676	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.004	-0.007	24.159	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.036	0.010	20.064	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.017	-0.014	19.930	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.041	0.012	19.193	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.011	0.002	18.999	0.005	0.005	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.030	-0.004	14.792	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.037	-0.026	14.585	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.048	0.041	14.251	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.040	-0.018	13.181	0.020	0.020	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.003	-0.011	10.393	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.880	-0.931	9.600	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.003	0.001	8.315	0.066	0.066	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.087	-0.024	5.980	0.078	0.078	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.796	0.888	2.284	2.883	3.779	2.960	-1.072	-2.783	-0.002
35	A	40	TYR	0	-0.036	-0.020	4.123	-0.450	-0.269	0.000	-0.027	-0.154	0.000
36	A	41	VAL	0	0.033	0.023	7.797	0.111	0.111	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.015	-0.003	10.618	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.073	-0.061	12.732	0.038	0.038	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.886	-0.952	17.149	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.903	0.956	20.805	0.139	0.139	0.000	0.000	0.000	0.000
41	A	46	PRO	0	-0.008	0.006	18.585	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.983	0.969	20.296	0.220	0.220	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.030	0.017	15.087	0.059	0.059	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.047	0.033	20.446	0.004	0.004	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.844	0.919	23.697	0.182	0.182	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.009	0.006	26.171	0.022	0.022	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.044	-0.016	25.369	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.012	-0.016	29.266	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.009	0.024	32.772	0.007	0.007	0.000	0.000	0.000	0.000
50	A	55	GLN	0	0.042	0.007	29.077	0.011	0.011	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.056	-0.024	34.236	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.029	0.010	36.213	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.024	-0.003	39.167	0.001	0.001	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.018	0.002	41.942	0.001	0.001	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.824	-0.907	45.125	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.866	-0.938	48.145	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.043	-0.011	44.386	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.015	-0.011	43.435	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.813	0.894	47.266	0.058	0.058	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.928	-0.946	49.970	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.059	-0.021	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.021	-0.020	45.659	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.024	-0.019	45.756	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	69	PRO	0	-0.037	-0.009	42.891	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.020	0.004	44.689	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.038	-0.022	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.734	-0.814	37.465	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.014	-0.004	37.118	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.085	-0.053	35.046	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.042	-0.045	32.858	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.053	-0.032	32.701	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.028	-0.008	27.231	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	78	TRP	0	0.023	0.011	31.252	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.062	0.024	28.671	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.059	-0.026	25.527	0.012	0.012	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.053	-0.051	24.855	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.006	0.030	22.143	0.013	0.013	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.018	0.023	23.951	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.016	0.005	18.441	0.005	0.005	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.006	-0.002	16.557	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.001	0.019	12.157	0.011	0.011	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.792	-0.857	9.277	-0.757	-0.757	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.006	-0.012	5.246	-0.211	-0.211	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.047	-0.050	4.652	-0.205	-0.085	-0.001	-0.012	-0.107	0.000
85	A	90	GLU	-1	-0.826	-0.900	2.031	-18.848	-16.631	7.758	-4.722	-5.253	-0.058
86	A	91	THR	0	-0.040	-0.041	3.994	0.331	0.471	0.003	-0.042	-0.101	0.000
87	A	92	HIS	1	0.817	0.904	7.053	1.532	1.532	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.874	0.964	9.588	0.880	0.880	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.044	-0.042	11.164	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.006	0.020	13.959	0.044	0.044	0.000	0.000	0.000	0.000
91	A	96	PHE	0	0.018	-0.011	16.430	0.016	0.016	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.033	0.007	19.317	0.009	0.009	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.855	-0.927	21.742	-0.147	-0.147	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.030	0.030	23.931	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.737	0.846	27.269	0.128	0.128	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.872	0.914	26.945	0.104	0.104	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.024	-0.024	32.909	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.801	-0.884	36.457	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.027	-0.032	39.304	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	105	TRP	0	-0.073	-0.028	40.732	0.002	0.002	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.006	-0.005	39.561	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.775	-0.860	41.807	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.013	-0.009	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.767	0.869	41.255	0.036	0.036	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.753	-0.848	47.364	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.006	-0.016	47.142	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.073	-0.061	46.935	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.000	0.000	44.549	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.040	0.026	42.451	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.870	0.923	43.167	0.039	0.039	0.000	0.000	0.000	0.000
111	A	116	GLY	0	-0.034	-0.004	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.006	-0.031	40.046	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.031	0.028	37.855	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.013	0.006	34.184	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.806	-0.888	34.020	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.893	0.946	33.955	0.090	0.090	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.054	-0.038	29.917	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	123	CYS	0	0.024	0.009	30.293	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.926	0.978	30.117	0.132	0.132	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.015	0.000	25.282	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.045	0.027	27.881	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.039	-0.018	30.249	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.056	0.015	30.073	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.019	-0.004	29.834	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.014	27.392	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.043	0.037	25.645	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	132	LYS	1	1.006	1.005	24.536	0.135	0.135	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.006	0.010	24.251	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	134	TYR	0	0.029	-0.005	21.465	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.739	0.844	19.919	0.190	0.190	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.052	-0.031	19.512	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.057	-0.036	18.889	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.025	0.027	16.020	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.041	0.021	15.066	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.029	-0.011	15.387	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.048	-0.047	17.419	0.073	0.073	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.852	-0.908	18.256	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.786	-0.887	20.281	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.880	-0.888	20.305	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.077	-0.023	18.517	0.011	0.011	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.024	0.022	21.988	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	147	PRO	0	-0.013	-0.004	19.879	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.024	-0.024	20.210	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	149	TRP	0	-0.004	0.001	18.477	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.040	-0.017	22.129	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.039	0.025	22.752	0.011	0.011	0.000	0.000	0.000	0.000
147	A	152	PHE	0	0.016	-0.005	25.830	0.003	0.003	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.763	-0.870	27.304	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.058	0.030	30.847	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.735	-0.865	34.371	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.024	0.001	33.868	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.033	-0.037	30.969	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.760	0.847	33.789	0.032	0.032	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.741	-0.846	36.771	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.001	0.009	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.928	0.975	40.855	0.041	0.041	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.841	0.893	37.552	0.053	0.053	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.021	0.020	34.004	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.897	0.939	35.169	0.030	0.030	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.821	-0.883	37.135	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.009	0.008	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.046	-0.035	32.416	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.021	-0.004	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	TRP	0	-0.003	-0.017	33.215	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	TYR	0	0.002	0.001	26.776	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.809	-0.864	30.023	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.813	0.893	27.751	0.098	0.098	0.000	0.000	0.000	0.000
168	A	173	TYR	0	-0.013	-0.012	24.936	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.022	-0.037	26.328	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.772	-0.873	21.743	-0.098	-0.098	0.000	0.000	0.000	0.000
171	A	176	ASN	0	-0.007	-0.005	21.642	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.043	-0.027	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.014	0.006	23.658	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.010	0.009	25.769	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	TRP	0	-0.006	0.002	24.451	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.867	0.924	27.935	0.045	0.045	0.000	0.000	0.000	0.000
177	A	182	PRO	0	0.004	-0.014	30.595	0.001	0.001	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.001	-0.003	31.693	0.004	0.004	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.794	-0.862	27.471	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.030	-0.021	24.344	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.055	0.013	22.411	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.897	-0.943	19.806	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.868	0.915	20.023	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.028	0.001	20.380	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.001	-0.008	15.159	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	191	GLN	0	-0.029	-0.015	16.851	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	192	HIS	0	0.025	0.023	18.337	0.007	0.007	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.045	0.007	11.606	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.070	-0.045	13.124	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.850	-0.926	14.378	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.779	0.900	17.097	0.085	0.085	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.013	-0.006	16.296	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.837	0.914	9.553	0.199	0.199	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.890	0.939	11.065	0.047	0.047	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.008	-0.034	11.966	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.009	-0.004	10.137	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.822	-0.872	6.521	-1.888	-1.888	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)