FMO DATABASE

FMODB ID: 7MJNK

Calculation Name: 1JPD-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JPD

Chain ID: X

ChEMBL ID:

UniProt ID: P51981

Base Structure: X-ray

Registration Date: 2023-09-26

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4726049.255108
FMO2-HF: Nuclear repulsion	4601779.815352
FMO2-HF: Total energy	-124269.439756
FMO2-MP2: Total energy	-124626.351233

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(X:-2:GLY)

Summations of interaction energy for fragment #1(X:-2: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.
-7.432	-3.143	3.903	-3.806	-4.387	-0.006

Interaction energy analysis for fragmet #1(X:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.014

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	X	0	HIS	0	-0.069	-0.037	2.870	-0.442	2.448	0.030	-1.560	-1.359	0.006
4	X	1	MET	0	0.003	0.026	2.564	-1.065	-1.277	3.484	-1.306	-1.967	-0.003
5	X	2	ARG	1	0.807	0.893	4.607	1.950	2.000	-0.001	-0.011	-0.037	0.000
6	X	3	THR	0	-0.032	-0.015	8.027	0.244	0.244	0.000	0.000	0.000	0.000
7	X	4	VAL	0	0.025	-0.001	11.229	-0.021	-0.021	0.000	0.000	0.000	0.000
8	X	5	LYS	1	0.792	0.897	13.763	0.414	0.414	0.000	0.000	0.000	0.000
9	X	6	VAL	0	0.020	0.003	17.523	-0.012	-0.012	0.000	0.000	0.000	0.000
10	X	7	PHE	0	-0.041	-0.018	20.040	0.015	0.015	0.000	0.000	0.000	0.000
11	X	8	GLU	-1	-0.858	-0.916	23.722	-0.046	-0.046	0.000	0.000	0.000	0.000
12	X	9	GLU	-1	-0.773	-0.862	27.028	-0.127	-0.127	0.000	0.000	0.000	0.000
13	X	10	ALA	0	0.005	0.008	29.789	0.002	0.002	0.000	0.000	0.000	0.000
14	X	11	TRP	0	-0.009	-0.006	30.158	0.003	0.003	0.000	0.000	0.000	0.000
15	X	12	PRO	0	0.009	-0.005	35.124	0.004	0.004	0.000	0.000	0.000	0.000
16	X	13	LEU	0	-0.003	0.019	38.420	-0.004	-0.004	0.000	0.000	0.000	0.000
17	X	14	HIS	0	-0.014	0.013	41.003	0.005	0.005	0.000	0.000	0.000	0.000
18	X	15	THR	0	-0.017	-0.009	44.169	0.002	0.002	0.000	0.000	0.000	0.000
19	X	16	PRO	0	-0.043	-0.038	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
20	X	17	PHE	0	-0.049	-0.024	42.637	0.003	0.003	0.000	0.000	0.000	0.000
21	X	18	VAL	0	0.069	0.047	40.306	0.000	0.000	0.000	0.000	0.000	0.000
22	X	19	ILE	0	-0.090	-0.038	43.645	0.000	0.000	0.000	0.000	0.000	0.000
23	X	20	ALA	0	0.111	0.047	40.051	0.000	0.000	0.000	0.000	0.000	0.000
24	X	21	ARG	0	0.068	0.032	33.859	0.003	0.003	0.000	0.000	0.000	0.000
25	X	22	GLY	0	-0.024	-0.013	37.657	0.004	0.004	0.000	0.000	0.000	0.000
26	X	23	SER	0	-0.054	-0.022	37.141	0.001	0.001	0.000	0.000	0.000	0.000
27	X	24	ARG	1	0.894	0.941	39.234	0.022	0.022	0.000	0.000	0.000	0.000
28	X	25	SER	0	0.060	0.007	41.324	0.001	0.001	0.000	0.000	0.000	0.000
29	X	26	GLU	-1	-0.830	-0.904	36.746	-0.043	-0.043	0.000	0.000	0.000	0.000
30	X	27	ALA	0	0.011	0.021	34.487	0.005	0.005	0.000	0.000	0.000	0.000
31	X	28	ARG	1	0.695	0.820	32.172	0.036	0.036	0.000	0.000	0.000	0.000
32	X	29	VAL	0	0.023	0.016	28.144	0.002	0.002	0.000	0.000	0.000	0.000
33	X	30	VAL	0	-0.022	-0.013	22.954	0.003	0.003	0.000	0.000	0.000	0.000
34	X	31	VAL	0	-0.023	-0.005	21.987	-0.011	-0.011	0.000	0.000	0.000	0.000
35	X	32	VAL	0	-0.007	-0.014	16.541	0.009	0.009	0.000	0.000	0.000	0.000
36	X	33	GLU	-1	-0.782	-0.871	17.293	-0.336	-0.336	0.000	0.000	0.000	0.000
37	X	34	LEU	0	-0.023	-0.023	12.094	-0.012	-0.012	0.000	0.000	0.000	0.000
38	X	35	GLU	-1	-0.868	-0.929	12.274	-0.446	-0.446	0.000	0.000	0.000	0.000
39	X	36	GLU	-1	-0.762	-0.859	8.216	-1.961	-1.961	0.000	0.000	0.000	0.000
40	X	37	GLU	-1	-0.931	-0.969	9.420	-1.537	-1.537	0.000	0.000	0.000	0.000
41	X	38	GLY	0	0.000	0.022	12.165	0.032	0.032	0.000	0.000	0.000	0.000
42	X	39	ILE	0	-0.036	-0.029	14.383	0.091	0.091	0.000	0.000	0.000	0.000
43	X	40	LYS	1	0.860	0.910	14.474	0.266	0.266	0.000	0.000	0.000	0.000
44	X	41	GLY	0	-0.030	-0.014	15.852	0.013	0.013	0.000	0.000	0.000	0.000
45	X	42	THR	0	-0.041	-0.035	16.925	0.016	0.016	0.000	0.000	0.000	0.000
46	X	43	GLY	0	0.006	0.010	19.757	0.004	0.004	0.000	0.000	0.000	0.000
47	X	44	GLU	-1	-0.761	-0.828	20.921	-0.116	-0.116	0.000	0.000	0.000	0.000
48	X	45	CYS	0	-0.082	-0.022	24.009	0.005	0.005	0.000	0.000	0.000	0.000
49	X	46	THR	0	0.021	-0.012	25.893	-0.001	-0.001	0.000	0.000	0.000	0.000
50	X	47	PRO	0	-0.043	-0.011	27.686	0.005	0.005	0.000	0.000	0.000	0.000
51	X	48	TYR	0	-0.017	-0.035	29.590	0.001	0.001	0.000	0.000	0.000	0.000
52	X	49	PRO	0	0.038	0.020	32.312	0.007	0.007	0.000	0.000	0.000	0.000
53	X	50	ARG	1	0.730	0.842	35.004	0.017	0.017	0.000	0.000	0.000	0.000
54	X	51	TYR	0	-0.037	-0.041	31.384	0.001	0.001	0.000	0.000	0.000	0.000
55	X	52	GLY	0	-0.022	0.004	32.109	0.004	0.004	0.000	0.000	0.000	0.000
56	X	53	GLU	-1	-0.843	-0.909	27.151	-0.024	-0.024	0.000	0.000	0.000	0.000
57	X	54	SER	0	0.009	-0.014	29.798	-0.002	-0.002	0.000	0.000	0.000	0.000
58	X	55	ASP	-1	-0.715	-0.872	28.263	-0.042	-0.042	0.000	0.000	0.000	0.000
59	X	56	ALA	0	0.001	-0.001	26.826	0.000	0.000	0.000	0.000	0.000	0.000
60	X	57	SER	0	-0.056	-0.022	26.332	0.008	0.008	0.000	0.000	0.000	0.000
61	X	58	VAL	0	0.046	0.021	23.845	0.009	0.009	0.000	0.000	0.000	0.000
62	X	59	MET	0	0.033	0.014	22.497	-0.003	-0.003	0.000	0.000	0.000	0.000
63	X	60	ALA	0	-0.027	-0.004	21.357	0.005	0.005	0.000	0.000	0.000	0.000
64	X	61	GLN	0	-0.013	-0.009	20.976	0.018	0.018	0.000	0.000	0.000	0.000
65	X	62	ILE	0	0.056	0.044	17.350	0.015	0.015	0.000	0.000	0.000	0.000
66	X	63	MET	0	0.020	0.012	16.660	-0.002	-0.002	0.000	0.000	0.000	0.000
67	X	64	SER	0	-0.111	-0.053	16.159	0.038	0.038	0.000	0.000	0.000	0.000
68	X	65	VAL	0	0.034	0.001	13.235	0.060	0.060	0.000	0.000	0.000	0.000
69	X	66	VAL	0	0.005	-0.007	12.572	-0.024	-0.024	0.000	0.000	0.000	0.000
70	X	67	PRO	0	0.006	0.002	10.449	-0.030	-0.030	0.000	0.000	0.000	0.000
71	X	68	GLN	0	0.005	-0.008	8.483	0.129	0.129	0.000	0.000	0.000	0.000
72	X	69	LEU	0	0.024	0.016	7.940	-0.104	-0.104	0.000	0.000	0.000	0.000
73	X	70	GLU	-1	-0.902	-0.940	6.959	-0.089	-0.089	0.000	0.000	0.000	0.000
74	X	71	LYS	1	0.763	0.862	3.353	-2.066	-1.798	0.013	-0.084	-0.198	0.000
75	X	72	GLY	0	0.051	0.033	2.747	-3.164	-1.885	0.378	-0.845	-0.813	-0.009
76	X	73	LEU	0	-0.057	-0.005	5.066	0.195	0.209	-0.001	0.000	-0.013	0.000
77	X	74	THR	0	-0.021	-0.041	8.278	-0.101	-0.101	0.000	0.000	0.000	0.000
78	X	75	ARG	1	0.967	0.982	10.302	0.533	0.533	0.000	0.000	0.000	0.000
79	X	76	GLU	-1	-0.872	-0.923	13.656	0.008	0.008	0.000	0.000	0.000	0.000
80	X	77	GLU	-1	-0.859	-0.909	9.065	0.006	0.006	0.000	0.000	0.000	0.000
81	X	78	LEU	0	0.007	0.007	13.092	0.065	0.065	0.000	0.000	0.000	0.000
82	X	79	GLN	0	-0.088	-0.056	14.685	0.049	0.049	0.000	0.000	0.000	0.000
83	X	80	LYS	1	0.815	0.901	14.951	-0.038	-0.038	0.000	0.000	0.000	0.000
84	X	81	ILE	0	-0.034	0.005	12.419	0.027	0.027	0.000	0.000	0.000	0.000
85	X	82	LEU	0	0.006	0.013	16.996	0.008	0.008	0.000	0.000	0.000	0.000
86	X	83	PRO	0	-0.003	0.001	19.589	-0.009	-0.009	0.000	0.000	0.000	0.000
87	X	84	ALA	0	-0.045	-0.028	22.862	-0.012	-0.012	0.000	0.000	0.000	0.000
88	X	85	GLY	0	0.075	0.030	24.512	0.010	0.010	0.000	0.000	0.000	0.000
89	X	86	ALA	0	0.047	0.012	24.283	-0.014	-0.014	0.000	0.000	0.000	0.000
90	X	87	ALA	0	0.005	0.002	21.211	-0.016	-0.016	0.000	0.000	0.000	0.000
91	X	88	ARG	1	0.882	0.939	18.633	0.023	0.023	0.000	0.000	0.000	0.000
92	X	89	ASN	0	0.022	-0.001	19.708	-0.040	-0.040	0.000	0.000	0.000	0.000
93	X	90	ALA	0	0.046	0.038	20.864	-0.025	-0.025	0.000	0.000	0.000	0.000
94	X	91	LEU	0	0.018	0.002	14.927	-0.036	-0.036	0.000	0.000	0.000	0.000
95	X	92	ASP	-1	-0.734	-0.852	16.314	-0.251	-0.251	0.000	0.000	0.000	0.000
96	X	93	CYS	0	-0.043	-0.021	17.791	-0.038	-0.038	0.000	0.000	0.000	0.000
97	X	94	ALA	0	0.030	0.023	16.468	-0.027	-0.027	0.000	0.000	0.000	0.000
98	X	95	LEU	0	-0.035	-0.032	11.362	-0.072	-0.072	0.000	0.000	0.000	0.000
99	X	96	TRP	0	-0.030	-0.033	14.832	-0.079	-0.079	0.000	0.000	0.000	0.000
100	X	97	ASP	-1	-0.773	-0.837	17.674	-0.351	-0.351	0.000	0.000	0.000	0.000
101	X	98	LEU	0	-0.005	-0.011	11.146	-0.020	-0.020	0.000	0.000	0.000	0.000
102	X	99	ALA	0	-0.064	-0.043	14.438	-0.060	-0.060	0.000	0.000	0.000	0.000
103	X	100	ALA	0	0.008	0.020	15.337	0.005	0.005	0.000	0.000	0.000	0.000
104	X	101	ARG	1	0.899	0.917	17.894	0.347	0.347	0.000	0.000	0.000	0.000
105	X	102	ARG	1	0.811	0.911	9.900	1.235	1.235	0.000	0.000	0.000	0.000
106	X	103	GLN	0	-0.067	-0.033	16.216	-0.072	-0.072	0.000	0.000	0.000	0.000
107	X	104	GLN	0	-0.083	-0.039	18.897	0.028	0.028	0.000	0.000	0.000	0.000
108	X	105	GLN	0	0.019	0.025	21.528	0.004	0.004	0.000	0.000	0.000	0.000
109	X	106	SER	0	-0.026	-0.034	22.847	-0.012	-0.012	0.000	0.000	0.000	0.000
110	X	107	LEU	0	0.025	-0.005	21.365	-0.004	-0.004	0.000	0.000	0.000	0.000
111	X	108	ALA	0	0.037	0.014	23.741	0.001	0.001	0.000	0.000	0.000	0.000
112	X	109	ASP	-1	-0.811	-0.874	25.323	-0.203	-0.203	0.000	0.000	0.000	0.000
113	X	110	LEU	0	-0.086	-0.034	18.422	-0.003	-0.003	0.000	0.000	0.000	0.000
114	X	111	ILE	0	-0.082	-0.040	22.234	0.002	0.002	0.000	0.000	0.000	0.000
115	X	112	GLY	0	0.005	0.012	24.159	0.009	0.009	0.000	0.000	0.000	0.000
116	X	113	ILE	0	-0.084	-0.027	27.139	0.017	0.017	0.000	0.000	0.000	0.000
117	X	114	THR	0	0.000	-0.018	29.946	-0.006	-0.006	0.000	0.000	0.000	0.000
118	X	115	LEU	0	-0.020	-0.006	29.876	0.006	0.006	0.000	0.000	0.000	0.000
119	X	116	PRO	0	-0.028	-0.009	33.787	0.000	0.000	0.000	0.000	0.000	0.000
120	X	117	GLU	-1	-0.903	-0.959	36.671	-0.099	-0.099	0.000	0.000	0.000	0.000
121	X	118	THR	0	0.000	0.005	38.980	0.000	0.000	0.000	0.000	0.000	0.000
122	X	119	VAL	0	-0.046	-0.019	36.137	0.001	0.001	0.000	0.000	0.000	0.000
123	X	120	ILE	0	0.005	0.001	39.612	0.002	0.002	0.000	0.000	0.000	0.000
124	X	121	THR	0	-0.012	-0.013	38.608	-0.002	-0.002	0.000	0.000	0.000	0.000
125	X	122	ALA	0	-0.053	-0.029	41.375	0.003	0.003	0.000	0.000	0.000	0.000
126	X	123	GLN	0	0.089	0.058	43.010	-0.004	-0.004	0.000	0.000	0.000	0.000
127	X	124	THR	0	-0.023	-0.015	43.992	0.003	0.003	0.000	0.000	0.000	0.000
128	X	125	VAL	0	-0.004	0.022	46.578	0.000	0.000	0.000	0.000	0.000	0.000
129	X	126	VAL	0	0.013	-0.013	48.025	0.001	0.001	0.000	0.000	0.000	0.000
130	X	127	ILE	0	0.000	-0.008	50.337	0.001	0.001	0.000	0.000	0.000	0.000
131	X	128	GLY	0	0.038	0.016	52.929	0.000	0.000	0.000	0.000	0.000	0.000
132	X	129	THR	0	-0.021	-0.019	56.446	0.000	0.000	0.000	0.000	0.000	0.000
133	X	130	PRO	0	0.062	0.021	59.110	-0.001	-0.001	0.000	0.000	0.000	0.000
134	X	131	ASP	-1	-0.870	-0.935	60.056	-0.025	-0.025	0.000	0.000	0.000	0.000
135	X	132	GLN	0	0.014	0.024	57.799	-0.001	-0.001	0.000	0.000	0.000	0.000
136	X	133	MET	0	-0.033	-0.006	53.028	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	134	ALA	0	0.037	0.025	56.076	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	135	ASN	0	-0.025	-0.021	58.127	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	136	SER	0	-0.039	0.000	53.116	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	137	ALA	0	0.068	0.021	53.460	-0.002	-0.002	0.000	0.000	0.000	0.000
141	X	138	SER	0	0.013	0.003	54.489	-0.002	-0.002	0.000	0.000	0.000	0.000
142	X	139	THR	0	-0.040	-0.034	54.534	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	140	LEU	0	-0.005	-0.008	49.061	-0.002	-0.002	0.000	0.000	0.000	0.000
144	X	141	TRP	0	0.016	0.021	51.413	-0.003	-0.003	0.000	0.000	0.000	0.000
145	X	142	GLN	0	-0.052	-0.025	53.452	-0.002	-0.002	0.000	0.000	0.000	0.000
146	X	143	ALA	0	-0.072	-0.035	51.019	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	144	GLY	0	0.037	0.029	49.772	-0.003	-0.003	0.000	0.000	0.000	0.000
148	X	145	ALA	0	0.000	0.006	47.818	-0.002	-0.002	0.000	0.000	0.000	0.000
149	X	146	LYS	1	0.845	0.907	47.711	0.060	0.060	0.000	0.000	0.000	0.000
150	X	147	LEU	0	-0.006	0.006	43.332	0.002	0.002	0.000	0.000	0.000	0.000
151	X	148	LEU	0	0.003	0.003	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	149	LYS	1	0.866	0.907	41.078	0.051	0.051	0.000	0.000	0.000	0.000
153	X	150	VAL	0	-0.016	-0.021	46.951	0.000	0.000	0.000	0.000	0.000	0.000
154	X	151	LYS	1	0.870	0.950	43.370	0.038	0.038	0.000	0.000	0.000	0.000
155	X	152	LEU	0	-0.027	-0.029	49.006	0.001	0.001	0.000	0.000	0.000	0.000
156	X	153	ASP	-1	-0.745	-0.864	50.221	-0.018	-0.018	0.000	0.000	0.000	0.000
157	X	154	ASN	0	0.008	-0.003	52.291	0.000	0.000	0.000	0.000	0.000	0.000
158	X	155	HIS	0	-0.029	-0.015	55.009	0.001	0.001	0.000	0.000	0.000	0.000
159	X	156	LEU	0	0.015	-0.006	57.365	-0.001	-0.001	0.000	0.000	0.000	0.000
160	X	157	ILE	0	0.014	0.022	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
161	X	158	SER	0	0.027	-0.002	57.937	-0.001	-0.001	0.000	0.000	0.000	0.000
162	X	159	GLU	-1	-0.900	-0.955	60.781	-0.018	-0.018	0.000	0.000	0.000	0.000
163	X	160	ARG	1	0.803	0.897	55.750	0.020	0.020	0.000	0.000	0.000	0.000
164	X	161	MET	0	0.045	0.033	53.756	-0.001	-0.001	0.000	0.000	0.000	0.000
165	X	162	VAL	0	0.014	0.012	57.671	-0.001	-0.001	0.000	0.000	0.000	0.000
166	X	163	ALA	0	-0.012	-0.002	60.814	-0.001	-0.001	0.000	0.000	0.000	0.000
167	X	164	ILE	0	0.014	-0.005	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
168	X	165	ARG	1	0.796	0.891	54.328	0.031	0.031	0.000	0.000	0.000	0.000
169	X	166	THR	0	-0.050	-0.047	58.479	0.000	0.000	0.000	0.000	0.000	0.000
170	X	167	ALA	0	-0.041	-0.008	59.023	0.000	0.000	0.000	0.000	0.000	0.000
171	X	168	VAL	0	-0.042	-0.009	54.703	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	169	PRO	0	-0.016	-0.006	56.750	-0.001	-0.001	0.000	0.000	0.000	0.000
173	X	170	ASP	-1	-0.912	-0.960	56.362	-0.034	-0.034	0.000	0.000	0.000	0.000
174	X	171	ALA	0	-0.030	0.007	52.387	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	172	THR	0	-0.007	0.003	48.076	0.002	0.002	0.000	0.000	0.000	0.000
176	X	173	LEU	0	-0.016	-0.014	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
177	X	174	ILE	0	0.008	0.013	43.847	0.001	0.001	0.000	0.000	0.000	0.000
178	X	175	VAL	0	-0.006	-0.006	48.057	0.000	0.000	0.000	0.000	0.000	0.000
179	X	176	ASP	-1	-0.775	-0.890	43.695	-0.033	-0.033	0.000	0.000	0.000	0.000
180	X	177	ALA	0	-0.032	-0.015	46.317	0.001	0.001	0.000	0.000	0.000	0.000
181	X	178	ASN	0	0.018	0.017	43.037	0.000	0.000	0.000	0.000	0.000	0.000
182	X	179	GLU	-1	-0.790	-0.845	42.378	-0.011	-0.011	0.000	0.000	0.000	0.000
183	X	180	SER	0	-0.062	-0.037	46.180	0.003	0.003	0.000	0.000	0.000	0.000
184	X	181	TRP	0	-0.008	-0.019	49.675	0.002	0.002	0.000	0.000	0.000	0.000
185	X	182	ARG	1	0.869	0.910	49.313	0.009	0.009	0.000	0.000	0.000	0.000
186	X	183	ALA	0	0.059	0.029	53.090	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	184	GLU	-1	-0.931	-0.965	54.190	-0.005	-0.005	0.000	0.000	0.000	0.000
188	X	185	GLY	0	0.028	0.017	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
189	X	186	LEU	0	-0.012	-0.006	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	187	ALA	0	0.038	0.021	55.182	-0.001	-0.001	0.000	0.000	0.000	0.000
191	X	188	ALA	0	0.031	0.007	56.745	-0.001	-0.001	0.000	0.000	0.000	0.000
192	X	189	ARG	1	0.857	0.940	54.569	0.013	0.013	0.000	0.000	0.000	0.000
193	X	190	CYS	0	-0.029	-0.008	52.859	-0.001	-0.001	0.000	0.000	0.000	0.000
194	X	191	GLN	0	-0.039	-0.039	54.889	-0.001	-0.001	0.000	0.000	0.000	0.000
195	X	192	LEU	0	0.020	0.026	58.106	-0.001	-0.001	0.000	0.000	0.000	0.000
196	X	193	LEU	0	-0.033	-0.023	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
197	X	194	ALA	0	0.015	0.013	55.546	-0.002	-0.002	0.000	0.000	0.000	0.000
198	X	195	ASP	-1	-0.874	-0.928	56.392	-0.019	-0.019	0.000	0.000	0.000	0.000
199	X	196	LEU	0	-0.068	-0.028	57.350	0.000	0.000	0.000	0.000	0.000	0.000
200	X	197	GLY	0	0.000	0.010	55.869	-0.002	-0.002	0.000	0.000	0.000	0.000
201	X	198	VAL	0	-0.088	-0.040	50.767	-0.002	-0.002	0.000	0.000	0.000	0.000
202	X	199	ALA	0	0.005	0.007	48.498	0.001	0.001	0.000	0.000	0.000	0.000
203	X	200	MET	0	-0.065	-0.026	42.746	0.001	0.001	0.000	0.000	0.000	0.000
204	X	201	LEU	0	0.010	0.017	47.671	0.000	0.000	0.000	0.000	0.000	0.000
205	X	202	GLU	-1	-0.762	-0.895	40.699	-0.041	-0.041	0.000	0.000	0.000	0.000
206	X	203	GLN	0	-0.022	-0.011	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	204	PRO	0	0.045	0.022	44.281	0.001	0.001	0.000	0.000	0.000	0.000
208	X	205	LEU	0	-0.034	-0.006	46.719	0.002	0.002	0.000	0.000	0.000	0.000
209	X	206	PRO	0	0.018	-0.005	44.691	-0.001	-0.001	0.000	0.000	0.000	0.000
210	X	207	ALA	0	0.049	0.020	39.794	0.001	0.001	0.000	0.000	0.000	0.000
211	X	208	GLN	0	-0.083	-0.038	41.765	0.001	0.001	0.000	0.000	0.000	0.000
212	X	209	ASP	-1	-0.975	-0.999	43.153	0.004	0.004	0.000	0.000	0.000	0.000
213	X	210	ASP	-1	-0.746	-0.836	43.144	-0.009	-0.009	0.000	0.000	0.000	0.000
214	X	211	ALA	0	0.059	0.021	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
215	X	212	ALA	0	0.006	-0.001	48.325	-0.001	-0.001	0.000	0.000	0.000	0.000
216	X	213	LEU	0	-0.035	-0.006	46.011	-0.001	-0.001	0.000	0.000	0.000	0.000
217	X	214	GLU	-1	-0.813	-0.875	47.554	-0.002	-0.002	0.000	0.000	0.000	0.000
218	X	215	ASN	0	-0.138	-0.068	50.361	0.001	0.001	0.000	0.000	0.000	0.000
219	X	216	PHE	0	0.016	-0.002	52.032	0.000	0.000	0.000	0.000	0.000	0.000
220	X	217	ILE	0	0.003	0.004	53.067	-0.001	-0.001	0.000	0.000	0.000	0.000
221	X	218	HIS	1	0.779	0.849	47.635	0.016	0.016	0.000	0.000	0.000	0.000
222	X	219	PRO	0	-0.003	0.012	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	220	LEU	0	-0.009	0.001	50.311	-0.001	-0.001	0.000	0.000	0.000	0.000
224	X	221	PRO	0	-0.001	-0.002	46.111	0.001	0.001	0.000	0.000	0.000	0.000
225	X	222	ILE	0	0.013	0.000	45.819	0.000	0.000	0.000	0.000	0.000	0.000
226	X	223	CYS	0	-0.056	-0.043	40.677	0.000	0.000	0.000	0.000	0.000	0.000
227	X	224	ALA	0	0.005	0.012	38.974	0.002	0.002	0.000	0.000	0.000	0.000
228	X	225	ASP	-1	-0.734	-0.879	37.084	-0.045	-0.045	0.000	0.000	0.000	0.000
229	X	226	GLU	-1	-0.841	-0.888	36.701	-0.030	-0.030	0.000	0.000	0.000	0.000
230	X	227	SER	0	-0.010	-0.017	36.916	0.003	0.003	0.000	0.000	0.000	0.000
231	X	228	CYS	0	-0.055	-0.019	33.696	0.003	0.003	0.000	0.000	0.000	0.000
232	X	229	HIS	0	-0.046	0.000	30.540	-0.004	-0.004	0.000	0.000	0.000	0.000
233	X	230	THR	0	0.014	-0.006	27.066	-0.006	-0.006	0.000	0.000	0.000	0.000
234	X	231	ARG	1	0.878	0.901	24.088	0.044	0.044	0.000	0.000	0.000	0.000
235	X	232	SER	0	-0.044	-0.011	29.676	0.004	0.004	0.000	0.000	0.000	0.000
236	X	233	ASN	0	0.028	0.013	31.523	0.001	0.001	0.000	0.000	0.000	0.000
237	X	234	LEU	0	0.024	0.020	32.892	0.001	0.001	0.000	0.000	0.000	0.000
238	X	235	LYS	1	0.965	0.984	35.952	-0.013	-0.013	0.000	0.000	0.000	0.000
239	X	236	ALA	0	-0.044	-0.025	37.920	0.000	0.000	0.000	0.000	0.000	0.000
240	X	237	LEU	0	0.025	0.013	36.658	0.000	0.000	0.000	0.000	0.000	0.000
241	X	238	LYS	1	0.877	0.937	40.373	0.019	0.019	0.000	0.000	0.000	0.000
242	X	239	GLY	0	0.008	0.007	42.056	0.002	0.002	0.000	0.000	0.000	0.000
243	X	240	ARG	1	0.755	0.865	43.747	0.003	0.003	0.000	0.000	0.000	0.000
244	X	241	TYR	0	-0.048	-0.060	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	242	GLU	-1	-0.816	-0.868	43.267	-0.021	-0.021	0.000	0.000	0.000	0.000
246	X	243	MET	0	-0.051	-0.008	40.168	-0.003	-0.003	0.000	0.000	0.000	0.000
247	X	244	VAL	0	0.010	0.009	35.413	0.003	0.003	0.000	0.000	0.000	0.000
248	X	245	ASN	0	-0.006	-0.025	36.115	-0.008	-0.008	0.000	0.000	0.000	0.000
249	X	246	ILE	0	0.001	-0.002	30.408	0.003	0.003	0.000	0.000	0.000	0.000
250	X	247	LYS	1	0.900	0.942	31.191	0.043	0.043	0.000	0.000	0.000	0.000
251	X	248	LEU	0	0.056	0.026	25.140	0.006	0.006	0.000	0.000	0.000	0.000
252	X	249	ASP	-1	-0.784	-0.895	26.217	-0.084	-0.084	0.000	0.000	0.000	0.000
253	X	250	LYS	1	0.763	0.881	27.774	0.050	0.050	0.000	0.000	0.000	0.000
254	X	251	THR	0	-0.018	-0.012	25.840	0.008	0.008	0.000	0.000	0.000	0.000
255	X	252	GLY	0	-0.024	-0.008	23.818	0.005	0.005	0.000	0.000	0.000	0.000
256	X	253	GLY	0	0.023	0.016	21.686	-0.007	-0.007	0.000	0.000	0.000	0.000
257	X	254	LEU	0	0.013	0.008	21.955	0.016	0.016	0.000	0.000	0.000	0.000
258	X	255	THR	0	-0.068	-0.062	18.915	0.002	0.002	0.000	0.000	0.000	0.000
259	X	256	GLU	-1	-0.773	-0.859	21.729	-0.032	-0.032	0.000	0.000	0.000	0.000
260	X	257	ALA	0	0.007	0.012	24.280	0.009	0.009	0.000	0.000	0.000	0.000
261	X	258	LEU	0	0.035	0.010	23.353	0.009	0.009	0.000	0.000	0.000	0.000
262	X	259	ALA	0	-0.008	-0.001	24.789	0.008	0.008	0.000	0.000	0.000	0.000
263	X	260	LEU	0	0.001	-0.007	26.807	0.011	0.011	0.000	0.000	0.000	0.000
264	X	261	ALA	0	0.027	0.015	29.668	0.007	0.007	0.000	0.000	0.000	0.000
265	X	262	THR	0	-0.049	-0.033	28.915	0.004	0.004	0.000	0.000	0.000	0.000
266	X	263	GLU	-1	-0.885	-0.941	30.283	-0.024	-0.024	0.000	0.000	0.000	0.000
267	X	264	ALA	0	-0.008	-0.006	32.157	0.006	0.006	0.000	0.000	0.000	0.000
268	X	265	ARG	1	0.917	0.968	34.272	0.073	0.073	0.000	0.000	0.000	0.000
269	X	266	ALA	0	-0.016	0.012	34.830	0.004	0.004	0.000	0.000	0.000	0.000
270	X	267	GLN	0	-0.071	-0.046	34.642	0.006	0.006	0.000	0.000	0.000	0.000
271	X	268	GLY	0	-0.025	-0.017	38.644	0.004	0.004	0.000	0.000	0.000	0.000
272	X	269	PHE	0	-0.082	-0.022	37.744	0.001	0.001	0.000	0.000	0.000	0.000
273	X	270	SER	0	-0.007	-0.003	39.094	-0.004	-0.004	0.000	0.000	0.000	0.000
274	X	271	LEU	0	-0.031	-0.026	33.872	0.001	0.001	0.000	0.000	0.000	0.000
275	X	272	MET	0	0.027	0.017	36.777	0.001	0.001	0.000	0.000	0.000	0.000
276	X	273	LEU	0	-0.025	0.002	30.933	0.000	0.000	0.000	0.000	0.000	0.000
277	X	274	GLY	0	0.042	0.024	34.127	0.002	0.002	0.000	0.000	0.000	0.000
278	X	275	CYS	0	-0.107	-0.040	32.622	-0.007	-0.007	0.000	0.000	0.000	0.000
279	X	276	MET	0	0.019	0.019	31.883	0.009	0.009	0.000	0.000	0.000	0.000
280	X	277	LEU	0	0.014	0.007	34.033	-0.004	-0.004	0.000	0.000	0.000	0.000
281	X	278	CYS	0	-0.076	-0.039	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
282	X	279	THR	0	0.073	0.009	28.987	-0.001	-0.001	0.000	0.000	0.000	0.000
283	X	280	SER	0	0.029	-0.044	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	281	ARG	1	0.695	0.824	25.018	0.139	0.139	0.000	0.000	0.000	0.000
285	X	282	ALA	0	0.013	0.011	26.492	-0.012	-0.012	0.000	0.000	0.000	0.000
286	X	283	ILE	0	0.043	0.023	27.902	0.000	0.000	0.000	0.000	0.000	0.000
287	X	284	SER	0	-0.023	-0.027	27.059	-0.001	-0.001	0.000	0.000	0.000	0.000
288	X	285	ALA	0	-0.027	-0.015	24.095	-0.008	-0.008	0.000	0.000	0.000	0.000
289	X	286	ALA	0	0.027	0.007	25.621	-0.002	-0.002	0.000	0.000	0.000	0.000
290	X	287	LEU	0	0.019	0.009	28.330	0.006	0.006	0.000	0.000	0.000	0.000
291	X	288	PRO	0	-0.006	-0.008	25.438	0.009	0.009	0.000	0.000	0.000	0.000
292	X	289	LEU	0	0.008	-0.001	27.926	0.006	0.006	0.000	0.000	0.000	0.000
293	X	290	VAL	0	0.007	0.009	30.723	0.009	0.009	0.000	0.000	0.000	0.000
294	X	291	PRO	0	-0.011	0.000	32.291	0.008	0.008	0.000	0.000	0.000	0.000
295	X	292	GLN	0	-0.074	-0.051	30.427	0.012	0.012	0.000	0.000	0.000	0.000
296	X	293	VAL	0	-0.049	-0.018	34.414	0.007	0.007	0.000	0.000	0.000	0.000
297	X	294	SER	0	-0.025	-0.003	37.207	0.000	0.000	0.000	0.000	0.000	0.000
298	X	295	PHE	0	0.024	-0.003	39.787	0.002	0.002	0.000	0.000	0.000	0.000
299	X	296	ALA	0	0.041	0.019	37.039	-0.002	-0.002	0.000	0.000	0.000	0.000
300	X	297	ASP	-1	-0.835	-0.899	37.455	-0.054	-0.054	0.000	0.000	0.000	0.000
301	X	298	LEU	0	0.026	-0.019	32.989	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	299	ASP	-1	-0.812	-0.897	35.895	-0.068	-0.068	0.000	0.000	0.000	0.000
303	X	300	GLY	0	0.053	0.030	35.696	0.002	0.002	0.000	0.000	0.000	0.000
304	X	301	PRO	0	0.012	-0.006	33.523	0.004	0.004	0.000	0.000	0.000	0.000
305	X	302	THR	0	-0.061	-0.020	36.149	0.003	0.003	0.000	0.000	0.000	0.000
306	X	303	TRP	0	-0.069	-0.047	39.111	0.008	0.008	0.000	0.000	0.000	0.000
307	X	304	LEU	0	-0.046	-0.030	34.156	0.005	0.005	0.000	0.000	0.000	0.000
308	X	305	ALA	0	-0.052	-0.026	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
309	X	306	VAL	0	-0.043	-0.024	36.633	0.000	0.000	0.000	0.000	0.000	0.000
310	X	307	ASP	-1	-0.694	-0.827	33.315	-0.110	-0.110	0.000	0.000	0.000	0.000
311	X	308	VAL	0	-0.067	-0.041	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	309	GLU	-1	-0.956	-0.953	31.147	-0.110	-0.110	0.000	0.000	0.000	0.000
313	X	310	PRO	0	-0.057	-0.044	29.648	-0.009	-0.009	0.000	0.000	0.000	0.000
314	X	311	ALA	0	0.029	0.014	31.498	-0.006	-0.006	0.000	0.000	0.000	0.000
315	X	312	LEU	0	-0.028	-0.022	31.483	-0.001	-0.001	0.000	0.000	0.000	0.000
316	X	313	GLN	0	-0.043	-0.026	34.845	0.011	0.011	0.000	0.000	0.000	0.000
317	X	314	PHE	0	0.056	0.026	35.443	0.000	0.000	0.000	0.000	0.000	0.000
318	X	315	THR	0	0.013	0.014	40.649	0.001	0.001	0.000	0.000	0.000	0.000
319	X	316	THR	0	-0.035	-0.029	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
320	X	317	GLY	0	0.013	0.002	44.706	0.001	0.001	0.000	0.000	0.000	0.000
321	X	318	GLU	-1	-0.924	-0.945	42.417	-0.066	-0.066	0.000	0.000	0.000	0.000
322	X	319	LEU	0	0.006	0.011	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
323	X	320	HIS	0	-0.013	-0.021	38.984	-0.004	-0.004	0.000	0.000	0.000	0.000
324	X	321	LEU	0	-0.037	-0.013	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:-2:GLY)