FMO DATABASE

FMODB ID: 6GYVZ

Calculation Name: 2PL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q72L02

Base Structure: X-ray

Registration Date: 2023-09-27

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2097711.316977
FMO2-HF: Nuclear repulsion	2022776.352461
FMO2-HF: Total energy	-74934.964516
FMO2-MP2: Total energy	-75158.586807

3D Structure Molmil

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
-10.953	-6.084	1.777	-2.93	-3.716	-0.02

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.002

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	30	GLN	0	0.028	0.016	3.604	-1.927	-0.075	-0.003	-0.914	-0.936	0.002
4	A	31	ASN	0	0.024	0.009	4.545	-1.150	-0.924	-0.001	-0.014	-0.210	0.000
5	A	32	PRO	0	-0.008	0.000	4.737	-0.180	-0.043	-0.001	-0.035	-0.101	0.000
6	A	33	LEU	0	0.068	0.042	7.206	0.074	0.074	0.000	0.000	0.000	0.000
7	A	34	ARG	1	0.893	0.942	8.928	-1.135	-1.135	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.008	-0.005	10.178	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.049	0.024	11.557	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	37	VAL	0	0.017	0.007	13.343	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	38	GLN	0	-0.020	-0.016	13.816	0.051	0.051	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.013	-0.006	14.929	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	40	TYR	0	-0.041	-0.017	17.472	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	41	ALA	0	-0.016	-0.006	19.335	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.039	-0.012	19.364	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	43	GLY	0	0.023	0.024	22.403	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.774	0.866	20.269	0.007	0.007	0.000	0.000	0.000	0.000
18	A	45	TYR	0	0.096	0.033	19.734	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	46	ASP	-1	-0.780	-0.878	19.503	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.011	0.002	17.139	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.006	-0.003	15.486	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	49	LEU	0	0.017	0.020	14.785	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.012	0.002	14.019	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.077	-0.029	10.271	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.037	0.013	9.985	-0.120	-0.120	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.893	-0.953	11.139	-0.402	-0.402	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.877	0.934	7.436	0.591	0.591	0.000	0.000	0.000	0.000
28	A	55	ALA	0	-0.025	-0.011	6.670	-0.406	-0.406	0.000	0.000	0.000	0.000
29	A	56	LEU	0	0.036	0.008	6.891	-0.199	-0.199	0.000	0.000	0.000	0.000
30	A	57	LYS	1	0.878	0.950	7.055	0.975	0.975	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.940	-0.971	2.596	-7.386	-4.827	1.783	-1.965	-2.377	-0.022
32	A	59	ASN	0	-0.071	-0.045	4.935	0.059	0.154	-0.001	-0.002	-0.092	0.000
33	A	60	PRO	0	-0.001	-0.004	7.400	0.208	0.208	0.000	0.000	0.000	0.000
34	A	61	GLN	0	-0.027	-0.016	10.968	0.113	0.113	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.798	-0.882	10.076	0.066	0.066	0.000	0.000	0.000	0.000
36	A	63	PRO	0	-0.002	-0.014	12.133	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.863	-0.922	12.930	0.246	0.246	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.005	-0.014	10.535	0.000	0.000	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.004	0.002	12.629	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.042	0.000	15.490	0.003	0.003	0.000	0.000	0.000	0.000
41	A	68	TRP	0	-0.050	-0.041	14.660	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.009	0.024	14.912	0.003	0.003	0.000	0.000	0.000	0.000
43	A	70	ALA	0	0.018	0.014	16.937	0.011	0.011	0.000	0.000	0.000	0.000
44	A	71	ARG	1	0.854	0.887	20.304	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.052	-0.026	18.400	0.022	0.022	0.000	0.000	0.000	0.000
46	A	73	GLN	0	0.030	-0.006	19.519	0.015	0.015	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.042	-0.016	22.413	0.005	0.005	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.845	0.918	23.782	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.018	0.005	21.217	0.003	0.003	0.000	0.000	0.000	0.000
50	A	77	GLY	0	0.026	0.021	25.479	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	78	LEU	0	-0.027	0.000	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.017	-0.011	25.266	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	80	ASN	0	0.023	0.009	27.027	0.004	0.004	0.000	0.000	0.000	0.000
54	A	81	PRO	0	0.007	-0.005	22.206	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	ALA	0	0.051	0.039	22.657	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.010	0.000	23.722	0.005	0.005	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.797	-0.886	23.349	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	85	ASN	0	0.004	0.000	18.718	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.008	-0.004	21.269	0.006	0.006	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.805	0.884	23.743	0.092	0.092	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.011	0.000	19.482	0.002	0.002	0.000	0.000	0.000	0.000
62	A	89	LEU	0	-0.055	0.000	17.693	0.004	0.004	0.000	0.000	0.000	0.000
63	A	90	VAL	0	-0.018	-0.006	21.009	0.010	0.010	0.000	0.000	0.000	0.000
64	A	91	ALA	0	-0.013	-0.010	23.921	0.006	0.006	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.882	0.946	16.838	0.159	0.159	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.008	0.002	18.683	0.007	0.007	0.000	0.000	0.000	0.000
67	A	94	PRO	0	0.068	0.042	21.324	0.014	0.014	0.000	0.000	0.000	0.000
68	A	95	ARG	1	0.943	0.975	23.158	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	96	TYR	0	0.038	0.019	17.211	0.004	0.004	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.033	0.000	22.046	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.037	0.021	21.019	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	99	GLY	0	0.036	0.006	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.028	-0.036	23.123	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	101	MET	0	-0.027	0.000	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	102	VAL	0	0.012	0.015	21.418	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	103	LEU	0	0.001	0.002	24.874	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.036	0.013	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.823	-0.884	26.068	0.005	0.005	0.000	0.000	0.000	0.000
79	A	106	ALA	0	0.012	0.003	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	107	TYR	0	0.009	-0.003	29.181	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.011	0.006	32.427	0.001	0.001	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.038	-0.020	30.951	0.001	0.001	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.032	-0.025	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.054	-0.034	34.632	0.001	0.001	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.927	0.961	35.064	0.012	0.012	0.000	0.000	0.000	0.000
86	A	113	GLN	0	-0.056	-0.012	33.717	0.001	0.001	0.000	0.000	0.000	0.000
87	A	114	ALA	0	-0.008	0.001	37.611	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	115	GLU	-1	-0.926	-0.934	40.709	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.837	-0.917	42.914	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.964	0.973	43.962	0.014	0.014	0.000	0.000	0.000	0.000
91	A	118	GLU	-1	-0.943	-0.972	45.116	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	119	ARG	1	0.838	0.898	37.335	0.042	0.042	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.015	-0.009	40.227	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.850	0.904	40.089	0.011	0.011	0.000	0.000	0.000	0.000
95	A	122	GLY	0	0.052	0.034	40.835	0.001	0.001	0.000	0.000	0.000	0.000
96	A	123	TYR	0	0.043	0.023	35.692	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	124	LEU	0	-0.003	0.002	36.255	0.001	0.001	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.802	-0.889	38.213	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	126	GLN	0	-0.045	-0.022	34.553	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	ALA	0	-0.002	-0.004	33.531	0.001	0.001	0.000	0.000	0.000	0.000
101	A	128	LEU	0	0.003	0.005	34.440	0.004	0.004	0.000	0.000	0.000	0.000
102	A	129	SER	0	-0.059	-0.016	35.520	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	VAL	0	0.020	0.013	29.632	0.003	0.003	0.000	0.000	0.000	0.000
104	A	131	LEU	0	0.007	0.000	30.835	0.005	0.005	0.000	0.000	0.000	0.000
105	A	132	LYS	1	0.829	0.906	32.878	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.889	-0.950	32.094	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.024	0.001	28.866	0.004	0.004	0.000	0.000	0.000	0.000
108	A	135	GLU	-1	-0.818	-0.891	30.237	0.031	0.031	0.000	0.000	0.000	0.000
109	A	136	ARG	1	0.892	0.943	32.579	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	137	VAL	0	-0.048	-0.006	26.241	0.003	0.003	0.000	0.000	0.000	0.000
111	A	138	ASN	0	-0.011	-0.020	26.749	0.006	0.006	0.000	0.000	0.000	0.000
112	A	139	PRO	0	0.045	0.025	29.951	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	ARG	1	0.962	0.987	31.484	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	141	TYR	0	0.032	0.022	23.944	0.010	0.010	0.000	0.000	0.000	0.000
115	A	142	ALA	0	0.068	0.041	29.682	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.028	0.003	26.932	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	144	LEU	0	0.020	0.010	28.502	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	145	HIS	0	-0.022	0.004	31.503	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	146	LEU	0	0.024	0.017	30.950	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	147	GLN	0	-0.001	-0.009	29.394	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	148	ARG	1	0.809	0.896	33.470	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.020	0.002	36.292	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	150	LEU	0	-0.013	-0.001	34.193	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	151	VAL	0	0.015	-0.010	35.317	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	152	TYR	0	0.009	-0.008	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	153	ALA	0	-0.002	0.001	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	154	LEU	0	-0.054	-0.016	37.598	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.004	0.008	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	GLY	0	-0.012	0.017	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.857	-0.925	44.769	0.002	0.002	0.000	0.000	0.000	0.000
131	A	158	ARG	1	0.933	0.944	45.380	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	159	ASP	-1	-0.770	-0.885	46.225	0.009	0.009	0.000	0.000	0.000	0.000
133	A	160	LYS	1	0.816	0.884	43.638	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.007	0.015	41.666	0.002	0.002	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.727	-0.825	41.805	0.024	0.024	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.028	-0.009	43.251	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.028	-0.018	38.503	0.003	0.003	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.027	0.020	37.485	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.900	0.947	39.132	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	167	GLN	0	-0.020	-0.013	36.988	0.004	0.004	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.011	-0.014	34.872	0.004	0.004	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.044	-0.011	35.542	0.005	0.005	0.000	0.000	0.000	0.000
143	A	170	ALA	0	-0.039	-0.021	37.984	0.003	0.003	0.000	0.000	0.000	0.000
144	A	171	LEU	0	-0.121	-0.040	33.418	0.003	0.003	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.908	-0.963	30.275	0.102	0.102	0.000	0.000	0.000	0.000
146	A	173	ASP	-1	-0.775	-0.882	33.988	0.051	0.051	0.000	0.000	0.000	0.000
147	A	174	THR	0	0.020	0.003	31.417	0.002	0.002	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.057	0.008	33.501	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	176	GLU	-1	-0.926	-0.934	29.811	0.050	0.050	0.000	0.000	0.000	0.000
150	A	177	ILE	0	0.020	0.005	32.975	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.773	0.870	36.163	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	179	SER	0	0.048	0.009	36.544	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	180	ALA	0	-0.032	-0.010	36.264	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.032	-0.026	38.305	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	182	ALA	0	0.021	0.020	41.431	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.796	-0.884	39.270	0.014	0.014	0.000	0.000	0.000	0.000
157	A	184	LEU	0	-0.046	-0.006	41.996	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	185	TYR	0	-0.059	-0.054	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.027	0.013	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	SER	0	-0.103	-0.061	45.246	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.102	-0.046	47.118	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.025	0.019	50.088	0.000	0.000	0.000	0.000	0.000	0.000
163	A	190	ARG	1	0.759	0.856	49.207	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	191	LEU	0	0.047	0.009	49.947	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.874	-0.933	50.050	0.019	0.019	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.860	-0.920	48.689	0.022	0.022	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.006	-0.004	45.920	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	LEU	0	-0.008	0.001	45.582	0.002	0.002	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.007	0.007	46.967	0.002	0.002	0.000	0.000	0.000	0.000
170	A	197	GLN	0	-0.013	0.008	42.660	0.006	0.006	0.000	0.000	0.000	0.000
171	A	198	TYR	0	0.018	-0.025	39.716	0.004	0.004	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.001	0.012	42.614	0.003	0.003	0.000	0.000	0.000	0.000
173	A	200	LYS	1	0.842	0.933	39.852	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	201	ALA	0	0.011	-0.003	38.605	0.004	0.004	0.000	0.000	0.000	0.000
175	A	202	LEU	0	-0.028	-0.017	38.754	0.004	0.004	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.927	-0.964	40.348	0.050	0.050	0.000	0.000	0.000	0.000
177	A	204	GLN	0	-0.090	-0.050	36.565	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.003	0.002	35.004	0.007	0.007	0.000	0.000	0.000	0.000
179	A	206	PRO	0	0.064	0.051	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.883	0.922	35.686	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.828	-0.901	34.163	0.048	0.048	0.000	0.000	0.000	0.000
182	A	209	LEU	0	0.011	-0.017	35.234	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.825	-0.864	34.430	0.022	0.022	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.029	0.012	36.421	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.866	0.921	38.282	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.018	0.002	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.799	0.869	35.537	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	215	TYR	0	0.009	0.006	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	216	ALA	0	0.000	-0.005	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.006	-0.016	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.023	-0.006	45.734	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.028	-0.022	47.458	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	220	LEU	0	-0.041	-0.002	48.495	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	221	LEU	0	-0.090	-0.033	50.894	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)