FMO DATABASE

FMODB ID: ZY47N

Calculation Name: 3RBN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBN

Chain ID: A

ChEMBL ID:

UniProt ID: P40692

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3722496.579471
FMO2-HF: Nuclear repulsion	3615574.953594
FMO2-HF: Total energy	-106921.625877
FMO2-MP2: Total energy	-107234.391313

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:10:GLY)

Summations of interaction energy for fragment #1(A:10:GLY)

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.
-5.679	-6.723	11.261	-5.692	-4.525	-0.024

Interaction energy analysis for fragmet #1(A:10:GLY)

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 : -0.028

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	12	GLU	-1	-0.273	-0.459	3.805	0.444	1.529	-0.010	-0.501	-0.574	0.001
4	A	13	ASN	0	0.080	0.119	6.759	0.143	0.143	0.000	0.000	0.000	0.000
5	A	14	LEU	0	-0.141	-0.052	8.869	0.151	0.151	0.000	0.000	0.000	0.000
6	A	15	TYR	0	0.030	-0.001	11.588	0.040	0.040	0.000	0.000	0.000	0.000
7	A	16	PHE	0	0.348	0.310	10.432	0.015	0.015	0.000	0.000	0.000	0.000
8	A	17	DGN	1	-0.019	0.132	5.518	0.129	0.129	0.000	0.000	0.000	0.000
9	A	18	GLY	-1	0.151	-0.348	7.603	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	19	DSN	1	-0.193	-0.199	9.546	0.389	0.389	0.000	0.000	0.000	0.000
11	A	20	ARG	0	0.267	0.186	21.682	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.853	0.958	16.711	0.262	0.262	0.000	0.000	0.000	0.000
13	A	22	GLH	0	0.099	0.071	16.776	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.116	-0.066	18.985	0.020	0.020	0.000	0.000	0.000	0.000
15	A	24	THR	0	0.047	0.036	18.528	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	25	ALA	0	0.039	0.000	20.450	0.026	0.026	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.030	-0.002	22.847	0.018	0.018	0.000	0.000	0.000	0.000
18	A	27	CYS	0	-0.106	-0.055	24.159	0.017	0.017	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.024	0.029	21.616	0.011	0.011	0.000	0.000	0.000	0.000
20	A	29	PRO	0	-0.008	-0.019	21.749	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.773	0.891	13.413	0.391	0.391	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.862	0.913	16.095	0.230	0.230	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.810	0.910	11.232	0.321	0.321	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.192	0.110	9.003	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	34	ILE	0	0.037	0.248	6.742	0.042	0.042	0.000	0.000	0.000	0.000
26	A	35	ASN	0	0.019	-0.023	3.572	-0.537	-0.220	0.001	-0.078	-0.241	0.000
27	A	36	LEU	0	-0.014	0.013	2.146	-7.721	-6.682	3.015	-2.054	-1.999	-0.026
28	A	37	THR	0	-0.025	-0.012	1.929	3.872	0.284	8.256	-3.032	-1.636	0.001
29	A	38	SER	0	0.006	-0.021	4.623	0.710	0.813	-0.001	-0.027	-0.075	0.000
30	A	39	VAL	0	0.088	0.036	7.614	0.290	0.290	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.046	-0.014	5.157	0.250	0.250	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.022	-0.007	8.406	0.274	0.274	0.000	0.000	0.000	0.000
33	A	42	LEU	0	0.023	0.015	10.097	0.118	0.118	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.069	-0.043	11.196	0.088	0.088	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.913	-0.956	12.344	-0.318	-0.318	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.813	-0.891	14.048	-0.395	-0.395	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.052	-0.018	16.336	0.057	0.057	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.082	-0.043	17.252	0.058	0.058	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.921	-0.961	16.168	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	49	GLN	0	-0.044	-0.029	19.865	0.052	0.052	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.025	0.034	22.264	0.018	0.018	0.000	0.000	0.000	0.000
42	A	51	HIS	0	-0.013	-0.010	24.105	0.011	0.011	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.806	-0.925	26.379	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.031	-0.014	29.070	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.015	0.000	30.538	0.005	0.005	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.921	0.969	24.618	0.170	0.170	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.883	-0.922	29.884	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	57	MET	0	-0.066	-0.026	32.760	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	LEU	0	0.042	0.004	30.020	0.005	0.005	0.000	0.000	0.000	0.000
50	A	59	HIS	0	-0.067	-0.015	30.668	0.008	0.008	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.071	-0.046	32.713	0.005	0.005	0.000	0.000	0.000	0.000
52	A	61	HIS	0	-0.096	-0.041	34.772	0.009	0.009	0.000	0.000	0.000	0.000
53	A	62	SER	0	-0.012	0.001	38.003	0.000	0.000	0.000	0.000	0.000	0.000
54	A	63	PHE	0	0.023	0.004	37.906	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.030	-0.010	41.134	0.004	0.004	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.032	0.001	43.172	0.003	0.003	0.000	0.000	0.000	0.000
57	A	66	CYS	0	-0.038	-0.004	40.841	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.037	-0.016	42.736	0.004	0.004	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.019	-0.024	41.831	0.001	0.001	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.052	0.018	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.010	0.003	37.007	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	71	TRP	0	0.017	0.008	37.471	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.034	0.023	38.495	0.004	0.004	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.015	0.000	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	ALA	0	0.030	0.018	39.048	0.000	0.000	0.000	0.000	0.000	0.000
66	A	75	GLN	0	-0.065	-0.049	41.059	0.001	0.001	0.000	0.000	0.000	0.000
67	A	76	HIS	0	0.100	0.051	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.001	0.015	40.539	0.003	0.003	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.017	0.018	43.458	0.000	0.000	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.904	0.964	41.791	0.069	0.069	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.016	0.021	43.225	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	81	TYR	0	0.018	-0.015	39.256	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.001	0.005	40.529	0.001	0.001	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.003	-0.005	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	84	ASN	0	0.043	0.022	34.584	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.049	0.035	33.757	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	86	THR	0	-0.028	-0.012	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.864	0.898	29.570	0.138	0.138	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.010	0.008	29.033	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.005	-0.011	28.272	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.778	-0.864	25.953	-0.187	-0.187	0.000	0.000	0.000	0.000
82	A	91	GLU	-1	-0.896	-0.938	23.018	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.009	-0.008	23.365	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.001	-0.022	23.090	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	94	TYR	0	0.031	0.017	17.299	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	95	GLN	0	0.000	-0.027	18.823	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	96	ILE	0	0.000	0.001	18.040	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.052	-0.017	17.832	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	98	ILE	0	0.030	0.028	13.251	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.041	-0.021	13.196	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.819	-0.904	14.329	-0.338	-0.338	0.000	0.000	0.000	0.000
92	A	101	PHE	0	0.046	0.034	9.325	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.003	0.009	11.789	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	103	ASN	0	-0.082	-0.055	12.503	0.120	0.120	0.000	0.000	0.000	0.000
95	A	104	PHE	0	0.045	0.049	16.094	0.036	0.036	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.023	0.028	19.342	0.017	0.017	0.000	0.000	0.000	0.000
97	A	106	VAL	0	-0.005	-0.008	22.709	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.027	-0.011	24.790	0.012	0.012	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.792	0.865	26.201	0.095	0.095	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.009	-0.007	30.036	0.002	0.002	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.037	-0.026	32.545	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	GLU	-1	-0.931	-0.970	36.092	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.022	-0.004	33.466	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.006	0.007	33.178	0.004	0.004	0.000	0.000	0.000	0.000
105	A	114	PRO	0	0.044	0.035	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.013	-0.020	28.090	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	116	PHE	0	-0.019	-0.007	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.838	-0.935	35.657	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.051	-0.019	31.900	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.027	0.010	33.139	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	120	MET	0	0.017	0.017	34.716	0.000	0.000	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.006	-0.001	37.655	0.001	0.001	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.024	-0.009	34.594	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.004	0.000	35.679	0.000	0.000	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.896	-0.924	38.292	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	125	SER	0	-0.083	-0.032	38.289	0.001	0.001	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.003	-0.008	39.444	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.950	-0.992	35.510	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.058	-0.034	34.853	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	129	GLY	0	-0.032	-0.010	35.284	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	TRP	0	-0.034	0.002	37.594	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.069	-0.048	39.123	0.003	0.003	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.947	-0.992	42.014	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.994	-1.003	42.652	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.862	-0.906	38.171	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	135	GLY	0	-0.031	-0.017	39.039	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	PRO	0	-0.039	-0.018	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.906	0.946	39.653	0.053	0.053	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.846	-0.939	38.677	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.026	0.015	38.522	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.017	-0.008	35.133	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	141	ALA	0	-0.001	-0.012	34.217	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.950	-0.987	33.989	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	143	TYR	0	-0.043	-0.014	28.040	0.000	0.000	0.000	0.000	0.000	0.000
135	A	144	ILE	0	0.025	0.015	29.325	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	145	VAL	0	0.013	0.019	28.935	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	146	GLU	-1	-0.909	-0.965	29.117	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.029	-0.014	22.723	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.031	-0.003	24.418	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.918	0.961	24.385	0.050	0.050	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.805	0.915	23.362	0.065	0.065	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.893	0.971	18.922	0.170	0.170	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.030	0.024	20.080	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.924	-0.956	18.294	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	154	MET	0	-0.016	0.001	14.445	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	155	LEU	0	0.019	0.003	16.329	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.021	0.017	18.869	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	157	ASP	-1	-0.824	-0.891	14.145	-0.221	-0.221	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.103	-0.106	10.118	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	159	PHE	0	0.016	-0.012	14.613	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	160	SER	0	-0.040	-0.005	17.729	0.014	0.014	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.030	-0.011	20.479	0.018	0.018	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.853	-0.906	22.378	-0.118	-0.118	0.000	0.000	0.000	0.000
154	A	163	ILE	0	0.009	0.001	24.237	0.005	0.005	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.812	-0.899	26.215	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.891	-0.973	28.755	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-1.016	-1.013	30.068	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.070	-0.026	30.221	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	ASN	0	-0.026	0.003	31.276	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.011	0.005	26.792	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	170	ILE	0	0.048	-0.002	27.468	0.005	0.005	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.042	-0.027	26.616	0.005	0.005	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.005	0.023	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	173	PRO	0	0.096	0.067	20.983	0.009	0.009	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.042	0.000	23.052	0.010	0.010	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.034	-0.010	21.117	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	176	ILE	0	-0.008	-0.020	23.753	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.902	-0.960	26.561	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	178	ASN	0	-0.064	-0.035	29.198	0.003	0.003	0.000	0.000	0.000	0.000
170	A	179	TYR	0	-0.058	-0.075	29.001	0.009	0.009	0.000	0.000	0.000	0.000
171	A	180	VAL	0	-0.011	-0.006	30.258	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	181	PRO	0	-0.002	0.017	28.693	0.005	0.005	0.000	0.000	0.000	0.000
173	A	182	PRO	0	0.003	-0.015	31.394	0.008	0.008	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.032	0.008	32.216	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.907	-0.948	34.559	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	185	GLY	0	-0.044	-0.021	33.175	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.027	-0.010	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.015	0.013	31.216	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.037	0.019	31.732	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	PHE	0	-0.016	-0.002	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.030	0.013	27.505	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	191	LEU	0	0.023	0.009	28.229	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.831	0.860	27.314	0.146	0.146	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.024	0.009	22.019	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.047	-0.036	23.871	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.054	-0.024	25.751	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.945	-0.989	25.865	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	197	VAL	0	-0.059	-0.004	19.526	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.014	0.009	18.534	0.019	0.019	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.028	-0.032	17.798	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	200	ASP	-1	-0.954	-0.955	17.267	-0.182	-0.182	0.000	0.000	0.000	0.000
192	A	201	GLU	-1	-0.896	-0.965	11.385	-0.634	-0.634	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.764	-0.845	7.153	-2.294	-2.294	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.838	0.887	10.109	0.551	0.551	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.878	-0.932	11.636	-0.289	-0.289	0.000	0.000	0.000	0.000
196	A	205	CYS	0	-0.036	0.034	14.255	0.045	0.045	0.000	0.000	0.000	0.000
197	A	206	PHE	0	-0.020	-0.038	8.861	0.046	0.046	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.879	-0.928	14.292	-0.356	-0.356	0.000	0.000	0.000	0.000
199	A	208	SER	0	0.020	-0.015	16.416	0.054	0.054	0.000	0.000	0.000	0.000
200	A	209	LEU	0	0.015	0.011	17.301	0.038	0.038	0.000	0.000	0.000	0.000
201	A	210	SER	0	-0.029	-0.035	16.416	0.029	0.029	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.863	0.932	19.137	0.259	0.259	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.717	-0.834	21.944	-0.154	-0.154	0.000	0.000	0.000	0.000
204	A	213	CYS	0	-0.015	-0.003	21.721	0.022	0.022	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.031	-0.013	22.656	0.018	0.018	0.000	0.000	0.000	0.000
206	A	215	MET	0	-0.057	-0.029	24.395	0.016	0.016	0.000	0.000	0.000	0.000
207	A	216	PHE	0	-0.037	-0.011	26.683	0.015	0.015	0.000	0.000	0.000	0.000
208	A	217	TYR	0	0.028	-0.039	25.587	0.011	0.011	0.000	0.000	0.000	0.000
209	A	218	SER	0	-0.082	0.024	28.250	0.013	0.013	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.027	0.020	29.910	0.008	0.008	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.948	0.990	31.127	0.128	0.128	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.949	0.954	35.541	0.080	0.080	0.000	0.000	0.000	0.000
213	A	222	GLN	0	0.023	0.009	35.975	0.004	0.004	0.000	0.000	0.000	0.000
214	A	223	TYR	0	0.019	0.025	34.547	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	224	ILE	0	-0.016	0.001	36.231	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	SER	0	0.018	0.010	40.051	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.851	-0.942	43.301	-0.060	-0.060	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.912	-0.951	44.652	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	228	SER	0	-0.022	-0.005	39.641	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	THR	0	-0.006	-0.005	39.342	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	LEU	0	0.026	0.013	34.309	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	SER	0	0.011	0.029	34.565	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	ASN	0	-0.068	-0.048	44.884	0.000	0.000	0.000	0.000	0.000	0.000
224	A	244	SER	0	0.036	0.001	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	245	TRP	0	0.078	0.047	39.255	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	246	LYS	1	0.917	0.960	39.172	0.058	0.058	0.000	0.000	0.000	0.000
227	A	247	TRP	0	0.017	0.019	37.889	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	248	THR	0	0.009	-0.003	34.984	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	249	VAL	0	-0.003	-0.011	35.742	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	250	GLU	-1	-0.914	-0.954	35.825	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	251	HIS	0	-0.050	-0.038	36.877	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	252	ILE	0	-0.055	-0.012	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	VAL	0	0.015	0.005	30.944	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	254	TYR	0	0.038	-0.021	31.250	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	255	LYS	1	0.951	0.989	32.193	0.099	0.099	0.000	0.000	0.000	0.000
236	A	256	ALA	0	-0.012	-0.005	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	257	LEU	0	0.003	-0.005	28.010	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	258	ARG	1	0.809	0.922	29.517	0.092	0.092	0.000	0.000	0.000	0.000
239	A	259	SER	0	-0.064	-0.043	27.087	0.005	0.005	0.000	0.000	0.000	0.000
240	A	260	HIS	0	-0.028	-0.016	23.425	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	261	ILE	0	0.012	0.020	23.196	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	262	LEU	0	-0.005	0.004	20.373	0.019	0.019	0.000	0.000	0.000	0.000
243	A	263	PRO	0	-0.028	0.010	24.072	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	264	PRO	0	0.082	0.029	24.184	0.006	0.006	0.000	0.000	0.000	0.000
245	A	265	LYS	1	0.890	0.925	24.547	0.180	0.180	0.000	0.000	0.000	0.000
246	A	266	HIS	1	0.914	0.973	25.830	0.176	0.176	0.000	0.000	0.000	0.000
247	A	267	PHE	0	-0.016	-0.003	28.385	0.007	0.007	0.000	0.000	0.000	0.000
248	A	268	THR	0	-0.115	-0.078	31.288	0.009	0.009	0.000	0.000	0.000	0.000
249	A	269	GLU	-1	-0.970	-0.982	32.921	-0.093	-0.093	0.000	0.000	0.000	0.000
250	A	270	ASP	-1	-0.791	-0.896	31.191	-0.125	-0.125	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.007	0.010	34.216	0.003	0.003	0.000	0.000	0.000	0.000
252	A	272	ASN	0	-0.053	-0.037	31.930	0.007	0.007	0.000	0.000	0.000	0.000
253	A	273	ILE	0	-0.012	0.006	32.243	0.001	0.001	0.000	0.000	0.000	0.000
254	A	274	LEU	0	0.015	0.016	36.397	0.003	0.003	0.000	0.000	0.000	0.000
255	A	275	GLN	0	-0.013	-0.007	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.017	-0.014	42.372	0.002	0.002	0.000	0.000	0.000	0.000
257	A	277	ALA	0	-0.009	-0.002	45.693	0.003	0.003	0.000	0.000	0.000	0.000
258	A	278	ASN	0	-0.037	-0.026	46.358	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	279	LEU	0	0.022	0.014	48.350	0.002	0.002	0.000	0.000	0.000	0.000
260	A	280	PRO	0	0.005	-0.017	49.959	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	281	ASP	-1	-0.946	-0.961	50.983	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	282	LEU	0	-0.004	0.008	47.621	0.001	0.001	0.000	0.000	0.000	0.000
263	A	283	TYR	0	-0.049	-0.028	45.744	0.000	0.000	0.000	0.000	0.000	0.000
264	A	284	LYS	1	0.999	1.006	52.235	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)