FMO DATABASE

FMODB ID: ZYKKN

Calculation Name: 3IF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H900

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2968072.656433
FMO2-HF: Nuclear repulsion	2864417.6733
FMO2-HF: Total energy	-103654.983133
FMO2-MP2: Total energy	-103959.600099

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:-4:GLY)

Summations of interaction energy for fragment #1(A:-4: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.
-1.245	0.635	0.092	-0.742	-1.23	0.004

Interaction energy analysis for fragmet #1(A:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / 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	-2	LEU	0	0.007	0.006	3.071	-0.886	0.718	0.091	-0.637	-1.058	0.004
4	A	-1	GLY	0	-0.008	0.007	4.171	-0.927	-0.869	-0.001	-0.034	-0.023	0.000
5	A	0	SER	0	-0.038	-0.015	6.242	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.038	0.001	7.886	0.207	0.207	0.000	0.000	0.000	0.000
7	A	2	TRP	0	0.032	0.006	7.341	0.101	0.101	0.000	0.000	0.000	0.000
8	A	3	GLU	-1	-0.876	-0.910	6.880	0.675	0.675	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.908	0.931	7.924	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.011	0.015	10.797	0.042	0.042	0.000	0.000	0.000	0.000
11	A	6	ASN	0	0.002	-0.016	6.924	0.136	0.136	0.000	0.000	0.000	0.000
12	A	7	CYS	0	-0.032	-0.002	7.974	0.126	0.126	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.029	0.016	5.943	0.173	0.173	0.000	0.000	0.000	0.000
14	A	9	ALA	0	0.004	-0.008	7.090	0.100	0.100	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.702	-0.835	10.458	0.256	0.256	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.787	-0.885	8.000	0.513	0.513	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.040	-0.012	9.132	0.009	0.009	0.000	0.000	0.000	0.000
18	A	13	TYR	0	0.061	0.012	10.529	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.017	0.016	13.044	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.894	0.939	8.769	-0.867	-0.867	0.000	0.000	0.000	0.000
21	A	16	LEU	0	-0.023	-0.011	13.627	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	17	LEU	0	0.001	0.002	15.869	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	18	GLN	0	-0.022	-0.005	16.039	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.838	0.918	17.045	-0.342	-0.342	0.000	0.000	0.000	0.000
25	A	20	PHE	0	0.086	0.043	19.992	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	21	ASN	0	-0.004	-0.018	21.888	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.853	-0.907	20.773	0.228	0.228	0.000	0.000	0.000	0.000
28	A	23	GLU	-1	-0.725	-0.879	23.407	0.158	0.158	0.000	0.000	0.000	0.000
29	A	24	LYS	1	0.763	0.921	25.319	-0.183	-0.183	0.000	0.000	0.000	0.000
30	A	25	LYS	1	0.887	0.919	27.508	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	26	GLY	0	0.043	0.046	26.903	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	27	ILE	0	-0.018	-0.018	25.820	0.010	0.010	0.000	0.000	0.000	0.000
33	A	28	ARG	1	0.839	0.896	17.993	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.948	0.994	22.246	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.795	-0.894	17.981	0.246	0.246	0.000	0.000	0.000	0.000
36	A	31	PRO	0	-0.054	0.000	17.068	0.017	0.017	0.000	0.000	0.000	0.000
37	A	32	PHE	0	0.025	0.002	11.556	0.004	0.004	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.060	0.017	10.746	0.054	0.054	0.000	0.000	0.000	0.000
39	A	34	TYR	0	-0.071	-0.023	6.148	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.803	-0.911	3.630	2.825	3.043	0.002	-0.071	-0.149	0.000
41	A	36	ALA	0	-0.004	0.016	6.421	-0.277	-0.277	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.801	-0.887	8.220	0.117	0.117	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.026	-0.006	8.300	0.010	0.010	0.000	0.000	0.000	0.000
44	A	39	GLN	0	0.001	-0.005	10.379	0.063	0.063	0.000	0.000	0.000	0.000
45	A	40	VAL	0	0.008	-0.011	12.448	0.006	0.006	0.000	0.000	0.000	0.000
46	A	41	GLN	0	0.018	0.023	15.267	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	42	LEU	0	-0.023	-0.009	19.032	0.014	0.014	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.042	-0.018	21.581	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	44	SER	0	-0.009	-0.041	24.993	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.846	0.916	27.998	-0.152	-0.152	0.000	0.000	0.000	0.000
51	A	46	GLY	0	0.083	0.053	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.082	-0.015	25.502	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	48	PRO	0	0.014	-0.012	29.085	0.001	0.001	0.000	0.000	0.000	0.000
54	A	49	ASN	0	0.076	0.044	27.005	0.018	0.018	0.000	0.000	0.000	0.000
55	A	50	PRO	0	-0.023	-0.025	23.909	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	51	LEU	0	0.028	0.018	23.718	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.885	0.947	27.553	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.072	-0.027	29.509	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	54	ILE	0	-0.033	-0.016	26.695	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	55	LEU	0	-0.005	0.019	27.971	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	56	ASN	0	0.008	-0.017	32.010	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.876	-0.920	31.132	0.108	0.108	0.000	0.000	0.000	0.000
63	A	58	ASN	0	-0.021	-0.026	30.984	0.009	0.009	0.000	0.000	0.000	0.000
64	A	59	ASP	-1	-0.877	-0.934	28.557	0.135	0.135	0.000	0.000	0.000	0.000
65	A	60	ILE	0	-0.051	-0.037	25.067	0.005	0.005	0.000	0.000	0.000	0.000
66	A	61	VAL	0	-0.003	-0.001	22.751	0.008	0.008	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.002	-0.014	17.905	0.007	0.007	0.000	0.000	0.000	0.000
68	A	63	ILE	0	-0.028	-0.009	19.207	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.019	-0.012	12.748	0.025	0.025	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.821	-0.919	14.864	0.194	0.194	0.000	0.000	0.000	0.000
71	A	66	LYS	1	0.860	0.911	13.041	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	67	VAL	0	-0.025	-0.005	12.646	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	68	PRO	0	0.001	0.010	15.009	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.030	0.016	25.247	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	98	PRO	0	-0.058	-0.035	21.230	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	99	LEU	0	0.007	0.013	17.788	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	100	ALA	0	-0.002	-0.005	17.777	0.034	0.034	0.000	0.000	0.000	0.000
78	A	101	LEU	0	-0.022	-0.008	11.328	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	102	PRO	0	0.086	0.036	12.797	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.015	0.017	14.578	0.070	0.070	0.000	0.000	0.000	0.000
81	A	104	GLY	0	0.000	-0.003	14.206	0.036	0.036	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.853	0.907	5.498	-1.862	-1.862	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.054	0.026	11.344	0.162	0.162	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.969	0.980	13.868	-0.179	-0.179	0.000	0.000	0.000	0.000
85	A	108	GLN	0	0.021	0.018	7.300	0.220	0.220	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.018	0.002	8.288	0.082	0.082	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.016	0.009	11.615	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.013	0.009	13.737	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.012	-0.020	7.407	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	113	TYR	0	-0.027	-0.022	12.133	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	114	THR	0	0.004	0.001	14.938	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	115	MET	0	-0.074	-0.050	12.458	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	116	ALA	0	0.010	0.004	13.609	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.842	0.918	15.521	-0.372	-0.372	0.000	0.000	0.000	0.000
95	A	118	ASN	0	-0.016	0.004	18.699	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	119	PRO	0	0.041	0.021	20.266	0.003	0.003	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.045	-0.031	22.567	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.049	-0.001	13.032	0.006	0.006	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.012	-0.009	17.822	0.000	0.000	0.000	0.000	0.000	0.000
100	A	123	HIS	0	0.004	0.012	16.578	0.037	0.037	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.047	-0.041	13.540	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.783	0.871	9.836	-0.371	-0.371	0.000	0.000	0.000	0.000
103	A	126	ILE	0	-0.065	-0.025	15.015	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	127	ASN	0	0.021	0.009	18.140	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.012	-0.004	21.621	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.010	0.007	22.278	0.014	0.014	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.001	0.005	18.999	0.005	0.005	0.000	0.000	0.000	0.000
108	A	131	THR	0	-0.025	-0.017	21.835	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.029	-0.001	21.775	0.025	0.025	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.053	-0.025	17.575	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.027	0.011	21.404	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.065	0.050	20.956	0.037	0.037	0.000	0.000	0.000	0.000
113	A	136	LEU	0	-0.037	-0.002	14.981	0.014	0.014	0.000	0.000	0.000	0.000
114	A	137	TRP	0	0.034	0.018	19.248	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.022	-0.018	14.335	0.028	0.028	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.890	0.949	17.509	-0.232	-0.232	0.000	0.000	0.000	0.000
117	A	140	CYS	0	-0.068	-0.035	17.130	0.036	0.036	0.000	0.000	0.000	0.000
118	A	141	ASP	-1	-0.812	-0.919	18.248	0.126	0.126	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.039	-0.013	20.343	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.039	-0.024	19.936	0.002	0.002	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.795	-0.878	20.921	0.114	0.114	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.001	0.006	22.659	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	146	GLU	-1	-0.940	-0.971	25.306	0.085	0.085	0.000	0.000	0.000	0.000
124	A	147	GLY	0	-0.090	-0.056	25.117	0.003	0.003	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.017	-0.036	21.398	0.003	0.003	0.000	0.000	0.000	0.000
126	A	149	CYS	0	-0.094	-0.051	22.115	0.005	0.005	0.000	0.000	0.000	0.000
127	A	150	TRP	0	0.043	0.008	20.722	0.020	0.020	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.022	-0.008	17.406	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.046	0.021	19.599	0.029	0.029	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.037	-0.019	19.444	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	154	GLU	-1	-0.851	-0.913	21.384	0.182	0.182	0.000	0.000	0.000	0.000
132	A	155	LEU	0	-0.030	-0.003	20.962	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	156	ILE	0	0.010	0.010	24.836	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.022	-0.025	27.224	0.004	0.004	0.000	0.000	0.000	0.000
135	A	158	THR	0	-0.004	0.015	29.524	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	159	ASN	0	-0.019	-0.026	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.013	-0.008	28.744	0.003	0.003	0.000	0.000	0.000	0.000
138	A	161	SER	0	0.008	0.018	28.829	0.010	0.010	0.000	0.000	0.000	0.000
139	A	162	ILE	0	0.018	0.011	23.023	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	163	THR	0	0.016	-0.019	26.523	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.008	0.018	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.017	-0.009	21.079	0.011	0.011	0.000	0.000	0.000	0.000
143	A	166	VAL	0	-0.004	0.013	24.440	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	167	LEU	0	-0.017	-0.016	20.399	0.022	0.022	0.000	0.000	0.000	0.000
145	A	168	TYR	0	-0.064	-0.045	23.369	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	169	VAL	0	0.013	-0.007	23.086	0.020	0.020	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.022	0.019	24.395	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	171	SER	0	0.021	0.019	25.235	0.005	0.005	0.000	0.000	0.000	0.000
149	A	172	CYS	0	-0.014	-0.016	27.688	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	173	LYS	1	0.887	0.952	28.657	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	174	ALA	0	0.025	0.015	32.502	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	ASP	-1	-0.805	-0.903	34.866	0.035	0.035	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.917	0.965	38.218	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.096	-0.049	41.341	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	178	TYR	0	0.037	0.014	40.088	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.028	-0.015	40.716	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.014	0.007	39.971	0.003	0.003	0.000	0.000	0.000	0.000
158	A	181	ASN	0	0.038	0.015	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.091	0.041	43.048	0.002	0.002	0.000	0.000	0.000	0.000
160	A	183	GLU	-1	-0.800	-0.909	43.925	0.049	0.049	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.031	-0.021	41.520	0.000	0.000	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.019	0.013	37.499	0.002	0.002	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.978	1.005	39.429	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	187	ASN	0	0.020	0.010	41.207	0.002	0.002	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.041	-0.004	34.548	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.014	0.008	35.015	0.004	0.004	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.869	0.923	37.296	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.920	0.939	38.644	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.923	0.978	28.398	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	193	HIS	0	-0.003	-0.008	31.076	0.005	0.005	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.018	0.010	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	195	LEU	0	0.006	0.016	37.740	0.000	0.000	0.000	0.000	0.000	0.000
173	A	196	SER	0	-0.018	-0.012	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.010	-0.009	44.559	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	198	VAL	0	0.024	-0.002	40.871	0.003	0.003	0.000	0.000	0.000	0.000
176	A	199	THR	0	-0.013	0.003	42.140	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.016	0.009	41.626	0.002	0.002	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.941	0.983	38.959	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.011	0.011	40.879	0.001	0.001	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.053	-0.038	37.593	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	ALA	0	0.005	0.015	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	205	GLN	0	-0.061	-0.046	36.815	0.001	0.001	0.000	0.000	0.000	0.000
183	A	206	TYR	0	-0.006	-0.001	41.401	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.792	-0.888	39.715	0.061	0.061	0.000	0.000	0.000	0.000
185	A	208	LEU	0	-0.030	-0.012	43.166	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	209	PHE	0	-0.013	-0.006	44.456	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.839	0.906	38.007	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	211	SER	0	-0.009	0.002	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	222	GLN	0	0.035	0.019	38.147	0.001	0.001	0.000	0.000	0.000	0.000
190	A	223	THR	0	-0.061	-0.036	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.011	0.004	38.591	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ILE	0	-0.003	0.004	40.513	0.003	0.003	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.006	0.009	40.178	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.001	0.004	42.277	0.001	0.001	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.762	-0.866	38.480	0.079	0.079	0.000	0.000	0.000	0.000
196	A	229	ILE	0	-0.013	-0.015	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	230	SER	0	-0.014	-0.011	41.390	0.003	0.003	0.000	0.000	0.000	0.000
198	A	231	TRP	0	0.037	0.018	43.463	0.000	0.000	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.067	-0.028	44.400	0.003	0.003	0.000	0.000	0.000	0.000
200	A	233	PRO	0	-0.010	0.001	45.914	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	234	VAL	0	-0.019	-0.019	43.096	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	ASP	-1	-0.914	-0.946	46.334	0.043	0.043	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.883	-0.960	47.809	0.038	0.038	0.000	0.000	0.000	0.000
204	A	237	ILE	0	-0.066	-0.033	43.513	0.003	0.003	0.000	0.000	0.000	0.000
205	A	238	LEU	0	-0.008	-0.024	43.625	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	239	GLN	0	0.029	0.028	46.298	0.001	0.001	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.020	-0.016	47.398	0.002	0.002	0.000	0.000	0.000	0.000
208	A	241	PRO	0	-0.018	0.000	46.126	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	242	PRO	0	0.041	0.035	48.748	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.033	0.011	50.860	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	SER	0	-0.040	-0.006	52.412	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.037	-0.043	47.071	0.002	0.002	0.000	0.000	0.000	0.000
213	A	246	THR	0	-0.028	-0.008	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	ALA	0	-0.010	-0.022	44.862	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.002	0.004	41.343	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	LEU	0	0.007	0.012	43.648	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	ASN	0	-0.058	-0.031	38.180	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	ILE	0	0.020	0.004	40.445	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	252	LYS	1	0.962	0.982	33.025	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	264	HIS	0	-0.041	-0.037	49.428	0.001	0.001	0.000	0.000	0.000	0.000
221	A	265	LEU	0	0.036	0.041	47.278	0.000	0.000	0.000	0.000	0.000	0.000
222	A	266	TYR	0	0.064	0.015	50.569	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	267	ARG	1	0.919	0.936	53.410	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	268	GLU	-1	-0.901	-0.953	55.141	0.027	0.027	0.000	0.000	0.000	0.000
225	A	269	LEU	0	0.003	0.008	49.462	0.000	0.000	0.000	0.000	0.000	0.000
226	A	270	LYS	1	0.958	0.971	50.074	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	271	PHE	0	0.001	-0.003	51.516	0.000	0.000	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.028	0.018	51.561	0.000	0.000	0.000	0.000	0.000	0.000
229	A	273	LEU	0	0.003	-0.008	46.497	0.000	0.000	0.000	0.000	0.000	0.000
230	A	274	VAL	0	0.000	0.022	48.902	0.000	0.000	0.000	0.000	0.000	0.000
231	A	275	LEU	0	-0.001	-0.002	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	276	ALA	0	-0.033	-0.011	48.298	0.000	0.000	0.000	0.000	0.000	0.000
233	A	277	ASP	-1	-0.777	-0.877	44.664	0.038	0.038	0.000	0.000	0.000	0.000
234	A	278	GLY	0	0.028	0.036	47.408	0.000	0.000	0.000	0.000	0.000	0.000
235	A	279	LEU	0	-0.054	-0.021	50.084	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	280	ARG	1	0.745	0.856	42.531	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	281	THR	0	-0.063	-0.056	43.964	0.000	0.000	0.000	0.000	0.000	0.000
238	A	282	GLY	0	0.009	0.008	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	283	VAL	0	-0.043	-0.018	47.739	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	284	THR	0	-0.015	-0.012	49.291	0.002	0.002	0.000	0.000	0.000	0.000
241	A	285	GLU	-1	-0.921	-0.945	48.200	0.023	0.023	0.000	0.000	0.000	0.000
242	A	286	TRP	0	-0.041	-0.042	51.626	0.001	0.001	0.000	0.000	0.000	0.000
243	A	287	LEU	0	-0.037	-0.014	52.502	0.000	0.000	0.000	0.000	0.000	0.000
244	A	288	GLU	-1	-0.888	-0.937	56.025	0.019	0.019	0.000	0.000	0.000	0.000
245	A	289	PRO	0	-0.019	0.003	58.861	0.001	0.001	0.000	0.000	0.000	0.000
246	A	290	LEU	0	0.001	-0.022	59.865	0.000	0.000	0.000	0.000	0.000	0.000
247	A	291	GLU	-1	-0.922	-0.944	63.543	0.016	0.016	0.000	0.000	0.000	0.000
248	A	292	ALA	0	-0.016	-0.008	66.922	0.000	0.000	0.000	0.000	0.000	0.000
249	A	293	LYS	1	0.813	0.900	69.522	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	294	SER	0	-0.018	-0.046	67.918	0.001	0.001	0.000	0.000	0.000	0.000
251	A	295	ALA	0	0.009	-0.016	65.155	0.000	0.000	0.000	0.000	0.000	0.000
252	A	296	VAL	0	0.049	0.010	67.238	0.000	0.000	0.000	0.000	0.000	0.000
253	A	297	GLU	-1	-0.831	-0.858	70.330	0.013	0.013	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.025	0.013	67.600	0.000	0.000	0.000	0.000	0.000	0.000
255	A	299	VAL	0	-0.011	0.001	68.291	0.000	0.000	0.000	0.000	0.000	0.000
256	A	300	GLN	0	-0.021	-0.021	71.290	0.000	0.000	0.000	0.000	0.000	0.000
257	A	301	GLU	-1	-0.847	-0.914	74.327	0.014	0.014	0.000	0.000	0.000	0.000
258	A	302	PHE	0	-0.003	-0.002	71.000	0.000	0.000	0.000	0.000	0.000	0.000
259	A	303	LEU	0	-0.007	-0.016	73.278	0.000	0.000	0.000	0.000	0.000	0.000
260	A	304	ASN	0	-0.021	-0.014	76.117	0.000	0.000	0.000	0.000	0.000	0.000
261	A	305	ASP	-1	-0.860	-0.934	77.370	0.014	0.014	0.000	0.000	0.000	0.000
262	A	306	LEU	0	-0.022	0.007	74.098	0.000	0.000	0.000	0.000	0.000	0.000
263	A	307	ASN	0	-0.082	-0.025	78.730	0.000	0.000	0.000	0.000	0.000	0.000
264	A	308	LYS	1	0.818	0.902	81.337	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	309	LEU	0	-0.014	0.011	81.303	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:GLY)