FMO DATABASE

FMODB ID: 2LKRR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4737742.865618
FMO2-HF: Nuclear repulsion	4613472.86387
FMO2-HF: Total energy	-124270.001747
FMO2-MP2: Total energy	-124626.870013

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.
-10.725	-8.789	9.948	-6.046	-5.838	-0.032

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 : 0.037 / 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	X	0	HIS	0	-0.055	-0.026	3.171	0.341	2.996	-0.003	-1.425	-1.227	0.003
4	X	1	MET	0	0.004	0.025	2.509	-0.412	-1.209	4.441	-1.634	-2.010	0.000
5	X	2	ARG	1	0.774	0.874	4.570	2.392	2.457	-0.001	-0.016	-0.048	0.000
6	X	3	THR	0	-0.059	-0.027	8.071	0.242	0.242	0.000	0.000	0.000	0.000
7	X	4	VAL	0	0.024	-0.006	10.946	-0.042	-0.042	0.000	0.000	0.000	0.000
8	X	5	LYS	1	0.753	0.871	13.579	0.516	0.516	0.000	0.000	0.000	0.000
9	X	6	VAL	0	0.026	0.009	17.234	-0.012	-0.012	0.000	0.000	0.000	0.000
10	X	7	PHE	0	-0.044	-0.022	19.763	0.018	0.018	0.000	0.000	0.000	0.000
11	X	8	GLU	-1	-0.819	-0.900	23.560	-0.064	-0.064	0.000	0.000	0.000	0.000
12	X	9	GLU	-1	-0.778	-0.851	26.911	-0.158	-0.158	0.000	0.000	0.000	0.000
13	X	10	ALA	0	0.010	0.000	29.481	0.005	0.005	0.000	0.000	0.000	0.000
14	X	11	TRP	0	-0.009	-0.002	30.091	0.003	0.003	0.000	0.000	0.000	0.000
15	X	12	PRO	0	-0.012	-0.011	35.061	0.005	0.005	0.000	0.000	0.000	0.000
16	X	13	LEU	0	0.009	0.018	38.118	-0.004	-0.004	0.000	0.000	0.000	0.000
17	X	14	HIS	0	-0.006	0.015	40.834	0.006	0.006	0.000	0.000	0.000	0.000
18	X	15	THR	0	-0.030	-0.015	44.056	0.003	0.003	0.000	0.000	0.000	0.000
19	X	16	PRO	0	-0.050	-0.041	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
20	X	17	PHE	0	-0.071	-0.037	42.124	0.003	0.003	0.000	0.000	0.000	0.000
21	X	18	VAL	0	0.072	0.051	39.911	0.000	0.000	0.000	0.000	0.000	0.000
22	X	19	ILE	0	-0.072	-0.032	43.188	0.000	0.000	0.000	0.000	0.000	0.000
23	X	20	ALA	0	0.110	0.050	39.768	0.001	0.001	0.000	0.000	0.000	0.000
24	X	21	ARG	0	0.055	0.030	33.262	0.002	0.002	0.000	0.000	0.000	0.000
25	X	22	GLY	0	-0.011	-0.003	37.512	0.004	0.004	0.000	0.000	0.000	0.000
26	X	23	SER	0	-0.016	-0.030	36.974	0.002	0.002	0.000	0.000	0.000	0.000
27	X	24	ARG	1	0.870	0.947	39.123	0.030	0.030	0.000	0.000	0.000	0.000
28	X	25	SER	0	0.046	-0.003	40.486	0.003	0.003	0.000	0.000	0.000	0.000
29	X	26	GLU	-1	-0.821	-0.891	36.044	-0.057	-0.057	0.000	0.000	0.000	0.000
30	X	27	ALA	0	0.012	0.022	33.864	0.005	0.005	0.000	0.000	0.000	0.000
31	X	28	ARG	1	0.698	0.836	31.793	0.051	0.051	0.000	0.000	0.000	0.000
32	X	29	VAL	0	-0.004	0.000	27.797	0.001	0.001	0.000	0.000	0.000	0.000
33	X	30	VAL	0	-0.024	-0.009	22.591	0.002	0.002	0.000	0.000	0.000	0.000
34	X	31	VAL	0	-0.010	0.005	21.998	-0.010	-0.010	0.000	0.000	0.000	0.000
35	X	32	VAL	0	-0.013	-0.019	16.126	0.008	0.008	0.000	0.000	0.000	0.000
36	X	33	GLU	-1	-0.769	-0.853	16.948	-0.396	-0.396	0.000	0.000	0.000	0.000
37	X	34	LEU	0	-0.004	-0.011	11.917	-0.006	-0.006	0.000	0.000	0.000	0.000
38	X	35	GLU	-1	-0.821	-0.909	12.299	-0.511	-0.511	0.000	0.000	0.000	0.000
39	X	36	GLU	-1	-0.738	-0.834	8.115	-2.162	-2.162	0.000	0.000	0.000	0.000
40	X	37	GLU	-1	-0.931	-0.976	9.161	-1.618	-1.618	0.000	0.000	0.000	0.000
41	X	38	GLY	0	-0.006	0.012	11.804	0.082	0.082	0.000	0.000	0.000	0.000
42	X	39	ILE	0	-0.027	-0.016	14.146	0.109	0.109	0.000	0.000	0.000	0.000
43	X	40	LYS	1	0.827	0.894	14.321	0.293	0.293	0.000	0.000	0.000	0.000
44	X	41	GLY	0	-0.015	-0.008	16.105	0.006	0.006	0.000	0.000	0.000	0.000
45	X	42	THR	0	-0.044	-0.035	16.973	-0.004	-0.004	0.000	0.000	0.000	0.000
46	X	43	GLY	0	-0.001	0.006	19.512	0.005	0.005	0.000	0.000	0.000	0.000
47	X	44	GLU	-1	-0.765	-0.841	20.794	-0.143	-0.143	0.000	0.000	0.000	0.000
48	X	45	CYS	0	-0.090	-0.023	23.790	0.005	0.005	0.000	0.000	0.000	0.000
49	X	46	THR	0	0.046	-0.001	25.557	-0.001	-0.001	0.000	0.000	0.000	0.000
50	X	47	PRO	0	-0.049	-0.020	27.437	0.006	0.006	0.000	0.000	0.000	0.000
51	X	48	TYR	0	-0.033	-0.048	29.285	0.002	0.002	0.000	0.000	0.000	0.000
52	X	49	PRO	0	0.005	-0.005	32.181	0.007	0.007	0.000	0.000	0.000	0.000
53	X	50	ARG	1	0.738	0.837	34.621	0.023	0.023	0.000	0.000	0.000	0.000
54	X	51	TYR	0	-0.040	-0.039	30.801	0.002	0.002	0.000	0.000	0.000	0.000
55	X	52	GLY	0	-0.005	0.010	31.705	0.005	0.005	0.000	0.000	0.000	0.000
56	X	53	GLU	-1	-0.860	-0.919	26.818	-0.045	-0.045	0.000	0.000	0.000	0.000
57	X	54	SER	0	0.009	-0.018	29.231	0.000	0.000	0.000	0.000	0.000	0.000
58	X	55	ASP	-1	-0.735	-0.873	27.739	-0.059	-0.059	0.000	0.000	0.000	0.000
59	X	56	ALA	0	0.037	0.016	26.260	-0.003	-0.003	0.000	0.000	0.000	0.000
60	X	57	SER	0	-0.038	-0.011	25.779	0.007	0.007	0.000	0.000	0.000	0.000
61	X	58	VAL	0	0.029	0.008	23.640	0.007	0.007	0.000	0.000	0.000	0.000
62	X	59	MET	0	0.027	0.005	21.921	-0.004	-0.004	0.000	0.000	0.000	0.000
63	X	60	ALA	0	-0.029	-0.004	20.886	0.002	0.002	0.000	0.000	0.000	0.000
64	X	61	GLN	0	-0.015	-0.008	20.503	0.018	0.018	0.000	0.000	0.000	0.000
65	X	62	ILE	0	0.044	0.037	17.038	0.014	0.014	0.000	0.000	0.000	0.000
66	X	63	MET	0	-0.009	-0.016	16.234	-0.018	-0.018	0.000	0.000	0.000	0.000
67	X	64	SER	0	-0.099	-0.054	16.075	0.037	0.037	0.000	0.000	0.000	0.000
68	X	65	VAL	0	0.053	0.022	12.675	0.063	0.063	0.000	0.000	0.000	0.000
69	X	66	VAL	0	0.014	0.016	11.703	-0.033	-0.033	0.000	0.000	0.000	0.000
70	X	67	PRO	0	0.012	0.009	10.341	-0.063	-0.063	0.000	0.000	0.000	0.000
71	X	68	GLN	0	-0.022	-0.018	7.976	0.244	0.244	0.000	0.000	0.000	0.000
72	X	69	LEU	0	0.008	-0.001	6.944	-0.227	-0.227	0.000	0.000	0.000	0.000
73	X	70	GLU	-1	-0.861	-0.920	6.906	-0.223	-0.223	0.000	0.000	0.000	0.000
74	X	71	LYS	1	0.787	0.865	3.228	-2.099	-1.452	0.062	-0.267	-0.442	0.001
75	X	72	GLY	0	0.052	0.024	2.011	-7.993	-8.676	5.450	-2.689	-2.079	-0.036
76	X	73	LEU	0	-0.071	-0.005	4.673	0.425	0.474	-0.001	-0.015	-0.032	0.000
77	X	74	THR	0	0.009	-0.028	7.972	-0.102	-0.102	0.000	0.000	0.000	0.000
78	X	75	ARG	1	0.912	0.952	10.650	0.555	0.555	0.000	0.000	0.000	0.000
79	X	76	GLU	-1	-0.850	-0.901	14.000	0.006	0.006	0.000	0.000	0.000	0.000
80	X	77	GLU	-1	-0.837	-0.901	9.295	-0.040	-0.040	0.000	0.000	0.000	0.000
81	X	78	LEU	0	0.033	0.023	13.432	0.061	0.061	0.000	0.000	0.000	0.000
82	X	79	GLN	0	-0.091	-0.064	14.708	0.055	0.055	0.000	0.000	0.000	0.000
83	X	80	LYS	1	0.782	0.883	14.906	-0.032	-0.032	0.000	0.000	0.000	0.000
84	X	81	ILE	0	-0.041	-0.001	12.319	0.036	0.036	0.000	0.000	0.000	0.000
85	X	82	LEU	0	0.000	0.007	16.814	0.008	0.008	0.000	0.000	0.000	0.000
86	X	83	PRO	0	-0.002	0.006	19.384	-0.007	-0.007	0.000	0.000	0.000	0.000
87	X	84	ALA	0	-0.025	-0.014	22.438	-0.017	-0.017	0.000	0.000	0.000	0.000
88	X	85	GLY	0	0.091	0.028	24.820	0.013	0.013	0.000	0.000	0.000	0.000
89	X	86	ALA	0	0.026	0.005	23.856	-0.015	-0.015	0.000	0.000	0.000	0.000
90	X	87	ALA	0	-0.006	-0.012	21.190	-0.018	-0.018	0.000	0.000	0.000	0.000
91	X	88	ARG	1	0.851	0.927	18.406	0.042	0.042	0.000	0.000	0.000	0.000
92	X	89	ASN	0	0.009	-0.009	19.446	-0.045	-0.045	0.000	0.000	0.000	0.000
93	X	90	ALA	0	0.037	0.031	20.647	-0.026	-0.026	0.000	0.000	0.000	0.000
94	X	91	LEU	0	0.020	0.008	14.604	-0.040	-0.040	0.000	0.000	0.000	0.000
95	X	92	ASP	-1	-0.719	-0.837	16.066	-0.287	-0.287	0.000	0.000	0.000	0.000
96	X	93	CYS	0	-0.035	-0.018	17.806	-0.037	-0.037	0.000	0.000	0.000	0.000
97	X	94	ALA	0	0.026	0.023	16.277	-0.026	-0.026	0.000	0.000	0.000	0.000
98	X	95	LEU	0	0.007	-0.011	11.099	-0.071	-0.071	0.000	0.000	0.000	0.000
99	X	96	TRP	0	-0.059	-0.036	14.772	-0.067	-0.067	0.000	0.000	0.000	0.000
100	X	97	ASP	-1	-0.763	-0.844	17.872	-0.387	-0.387	0.000	0.000	0.000	0.000
101	X	98	LEU	0	-0.011	-0.005	11.072	-0.018	-0.018	0.000	0.000	0.000	0.000
102	X	99	ALA	0	-0.038	-0.024	14.692	-0.054	-0.054	0.000	0.000	0.000	0.000
103	X	100	ALA	0	0.005	0.017	15.655	0.003	0.003	0.000	0.000	0.000	0.000
104	X	101	ARG	1	0.881	0.911	17.883	0.373	0.373	0.000	0.000	0.000	0.000
105	X	102	ARG	1	0.834	0.908	10.032	1.324	1.324	0.000	0.000	0.000	0.000
106	X	103	GLN	0	-0.074	-0.034	16.175	-0.073	-0.073	0.000	0.000	0.000	0.000
107	X	104	GLN	0	-0.073	-0.034	19.010	0.035	0.035	0.000	0.000	0.000	0.000
108	X	105	GLN	0	0.005	0.023	21.529	0.008	0.008	0.000	0.000	0.000	0.000
109	X	106	SER	0	-0.016	-0.037	22.843	-0.012	-0.012	0.000	0.000	0.000	0.000
110	X	107	LEU	0	0.011	-0.015	21.380	-0.011	-0.011	0.000	0.000	0.000	0.000
111	X	108	ALA	0	0.025	0.013	23.849	0.005	0.005	0.000	0.000	0.000	0.000
112	X	109	ASP	-1	-0.811	-0.878	25.251	-0.224	-0.224	0.000	0.000	0.000	0.000
113	X	110	LEU	0	-0.080	-0.036	18.588	-0.002	-0.002	0.000	0.000	0.000	0.000
114	X	111	ILE	0	-0.058	-0.027	22.387	0.001	0.001	0.000	0.000	0.000	0.000
115	X	112	GLY	0	-0.011	0.015	24.467	0.016	0.016	0.000	0.000	0.000	0.000
116	X	113	ILE	0	-0.071	-0.025	27.203	0.019	0.019	0.000	0.000	0.000	0.000
117	X	114	THR	0	-0.012	-0.022	30.048	-0.006	-0.006	0.000	0.000	0.000	0.000
118	X	115	LEU	0	-0.005	-0.001	30.143	0.005	0.005	0.000	0.000	0.000	0.000
119	X	116	PRO	0	-0.030	-0.010	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	117	GLU	-1	-0.905	-0.958	37.051	-0.106	-0.106	0.000	0.000	0.000	0.000
121	X	118	THR	0	-0.007	-0.004	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
122	X	119	VAL	0	-0.045	-0.020	36.024	0.002	0.002	0.000	0.000	0.000	0.000
123	X	120	ILE	0	0.011	0.006	39.490	0.001	0.001	0.000	0.000	0.000	0.000
124	X	121	THR	0	-0.053	-0.036	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
125	X	122	ALA	0	-0.017	-0.017	41.159	0.003	0.003	0.000	0.000	0.000	0.000
126	X	123	GLN	0	0.065	0.038	43.029	-0.004	-0.004	0.000	0.000	0.000	0.000
127	X	124	THR	0	-0.041	-0.020	43.153	0.004	0.004	0.000	0.000	0.000	0.000
128	X	125	VAL	0	-0.020	0.012	45.824	0.000	0.000	0.000	0.000	0.000	0.000
129	X	126	VAL	0	0.023	0.001	47.488	0.001	0.001	0.000	0.000	0.000	0.000
130	X	127	ILE	0	0.002	-0.004	49.660	0.001	0.001	0.000	0.000	0.000	0.000
131	X	128	GLY	0	0.031	0.007	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
132	X	129	THR	0	-0.004	-0.016	55.870	0.001	0.001	0.000	0.000	0.000	0.000
133	X	130	PRO	0	0.038	0.006	58.507	-0.001	-0.001	0.000	0.000	0.000	0.000
134	X	131	ASP	-1	-0.869	-0.926	59.612	-0.029	-0.029	0.000	0.000	0.000	0.000
135	X	132	GLN	0	0.023	0.019	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
136	X	133	MET	0	-0.025	0.007	52.617	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	134	ALA	0	0.036	0.022	55.526	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	135	ASN	0	-0.013	-0.009	57.702	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	136	SER	0	-0.049	0.000	52.626	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	137	ALA	0	0.053	0.011	52.936	-0.002	-0.002	0.000	0.000	0.000	0.000
141	X	138	SER	0	0.010	0.007	53.946	-0.002	-0.002	0.000	0.000	0.000	0.000
142	X	139	THR	0	-0.040	-0.038	54.052	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	140	LEU	0	-0.009	-0.013	48.676	-0.002	-0.002	0.000	0.000	0.000	0.000
144	X	141	TRP	0	0.019	0.020	51.143	-0.003	-0.003	0.000	0.000	0.000	0.000
145	X	142	GLN	0	-0.036	-0.018	52.965	-0.002	-0.002	0.000	0.000	0.000	0.000
146	X	143	ALA	0	-0.043	-0.011	51.147	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	144	GLY	0	0.019	0.017	49.344	-0.003	-0.003	0.000	0.000	0.000	0.000
148	X	145	ALA	0	0.007	0.001	47.798	-0.002	-0.002	0.000	0.000	0.000	0.000
149	X	146	LYS	1	0.822	0.884	47.532	0.067	0.067	0.000	0.000	0.000	0.000
150	X	147	LEU	0	-0.018	-0.001	43.277	0.002	0.002	0.000	0.000	0.000	0.000
151	X	148	LEU	0	-0.014	-0.003	46.767	-0.002	-0.002	0.000	0.000	0.000	0.000
152	X	149	LYS	1	0.860	0.908	40.737	0.061	0.061	0.000	0.000	0.000	0.000
153	X	150	VAL	0	-0.016	-0.017	46.507	0.000	0.000	0.000	0.000	0.000	0.000
154	X	151	LYS	1	0.862	0.949	42.994	0.047	0.047	0.000	0.000	0.000	0.000
155	X	152	LEU	0	-0.030	-0.027	48.550	0.002	0.002	0.000	0.000	0.000	0.000
156	X	153	ASP	-1	-0.762	-0.859	49.965	-0.023	-0.023	0.000	0.000	0.000	0.000
157	X	154	ASN	0	0.033	0.010	51.996	0.000	0.000	0.000	0.000	0.000	0.000
158	X	155	HIS	0	0.007	0.005	54.442	0.002	0.002	0.000	0.000	0.000	0.000
159	X	156	LEU	0	0.011	-0.010	57.050	-0.001	-0.001	0.000	0.000	0.000	0.000
160	X	157	ILE	0	0.002	0.021	54.489	-0.001	-0.001	0.000	0.000	0.000	0.000
161	X	158	SER	0	0.042	0.006	57.637	-0.001	-0.001	0.000	0.000	0.000	0.000
162	X	159	GLU	-1	-0.899	-0.950	60.595	-0.022	-0.022	0.000	0.000	0.000	0.000
163	X	160	ARG	1	0.776	0.861	55.411	0.024	0.024	0.000	0.000	0.000	0.000
164	X	161	MET	0	0.031	0.031	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
165	X	162	VAL	0	0.022	0.017	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
166	X	163	ALA	0	-0.010	0.011	60.366	-0.001	-0.001	0.000	0.000	0.000	0.000
167	X	164	ILE	0	0.011	-0.010	54.121	-0.001	-0.001	0.000	0.000	0.000	0.000
168	X	165	ARG	1	0.768	0.872	54.052	0.035	0.035	0.000	0.000	0.000	0.000
169	X	166	THR	0	-0.058	-0.047	58.496	0.000	0.000	0.000	0.000	0.000	0.000
170	X	167	ALA	0	-0.046	-0.019	59.077	0.000	0.000	0.000	0.000	0.000	0.000
171	X	168	VAL	0	-0.031	-0.006	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	169	PRO	0	-0.012	0.003	56.859	0.000	0.000	0.000	0.000	0.000	0.000
173	X	170	ASP	-1	-0.910	-0.962	56.357	-0.038	-0.038	0.000	0.000	0.000	0.000
174	X	171	ALA	0	-0.031	0.006	52.287	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	172	THR	0	0.005	0.003	47.660	0.002	0.002	0.000	0.000	0.000	0.000
176	X	173	LEU	0	0.005	0.006	49.304	-0.002	-0.002	0.000	0.000	0.000	0.000
177	X	174	ILE	0	0.003	0.008	43.741	0.001	0.001	0.000	0.000	0.000	0.000
178	X	175	VAL	0	-0.015	-0.009	48.093	0.000	0.000	0.000	0.000	0.000	0.000
179	X	176	ASP	-1	-0.795	-0.906	43.567	-0.041	-0.041	0.000	0.000	0.000	0.000
180	X	177	ALA	0	0.019	0.008	46.177	0.001	0.001	0.000	0.000	0.000	0.000
181	X	178	ASN	0	0.004	0.004	42.614	0.000	0.000	0.000	0.000	0.000	0.000
182	X	179	GLU	-1	-0.787	-0.829	41.859	-0.017	-0.017	0.000	0.000	0.000	0.000
183	X	180	SER	0	-0.062	-0.024	45.803	0.004	0.004	0.000	0.000	0.000	0.000
184	X	181	TRP	0	0.004	-0.006	49.351	0.002	0.002	0.000	0.000	0.000	0.000
185	X	182	ARG	1	0.854	0.892	48.880	0.014	0.014	0.000	0.000	0.000	0.000
186	X	183	ALA	0	0.070	0.025	52.777	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	184	GLU	-1	-0.893	-0.935	54.036	-0.008	-0.008	0.000	0.000	0.000	0.000
188	X	185	GLY	0	-0.010	-0.011	57.160	-0.001	-0.001	0.000	0.000	0.000	0.000
189	X	186	LEU	0	-0.017	0.001	50.985	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	187	ALA	0	0.052	0.026	55.233	-0.001	-0.001	0.000	0.000	0.000	0.000
191	X	188	ALA	0	0.011	0.005	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
192	X	189	ARG	1	0.830	0.916	54.373	0.016	0.016	0.000	0.000	0.000	0.000
193	X	190	CYS	0	-0.026	-0.011	52.808	-0.002	-0.002	0.000	0.000	0.000	0.000
194	X	191	GLN	0	-0.047	-0.041	54.786	-0.001	-0.001	0.000	0.000	0.000	0.000
195	X	192	LEU	0	0.023	0.021	57.973	-0.001	-0.001	0.000	0.000	0.000	0.000
196	X	193	LEU	0	-0.023	-0.017	51.974	-0.001	-0.001	0.000	0.000	0.000	0.000
197	X	194	ALA	0	0.016	0.014	55.266	-0.002	-0.002	0.000	0.000	0.000	0.000
198	X	195	ASP	-1	-0.865	-0.925	56.104	-0.022	-0.022	0.000	0.000	0.000	0.000
199	X	196	LEU	0	-0.065	-0.026	57.403	0.000	0.000	0.000	0.000	0.000	0.000
200	X	197	GLY	0	0.016	0.018	55.823	-0.002	-0.002	0.000	0.000	0.000	0.000
201	X	198	VAL	0	-0.068	-0.027	50.521	-0.002	-0.002	0.000	0.000	0.000	0.000
202	X	199	ALA	0	0.002	0.001	48.444	0.001	0.001	0.000	0.000	0.000	0.000
203	X	200	MET	0	-0.081	-0.035	42.541	0.001	0.001	0.000	0.000	0.000	0.000
204	X	201	LEU	0	0.008	0.013	47.449	0.000	0.000	0.000	0.000	0.000	0.000
205	X	202	GLU	-1	-0.738	-0.886	40.578	-0.049	-0.049	0.000	0.000	0.000	0.000
206	X	203	GLN	0	-0.015	-0.008	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	204	PRO	0	0.036	0.017	43.800	0.001	0.001	0.000	0.000	0.000	0.000
208	X	205	LEU	0	-0.037	-0.002	46.284	0.002	0.002	0.000	0.000	0.000	0.000
209	X	206	PRO	0	0.021	-0.005	44.499	-0.002	-0.002	0.000	0.000	0.000	0.000
210	X	207	ALA	0	0.026	0.009	39.401	0.002	0.002	0.000	0.000	0.000	0.000
211	X	208	GLN	0	-0.059	-0.018	40.613	0.001	0.001	0.000	0.000	0.000	0.000
212	X	209	ASP	-1	-0.988	-1.001	42.713	0.000	0.000	0.000	0.000	0.000	0.000
213	X	210	ASP	-1	-0.716	-0.818	42.916	-0.014	-0.014	0.000	0.000	0.000	0.000
214	X	211	ALA	0	0.027	0.001	46.348	-0.001	-0.001	0.000	0.000	0.000	0.000
215	X	212	ALA	0	0.010	0.011	48.019	0.000	0.000	0.000	0.000	0.000	0.000
216	X	213	LEU	0	-0.021	-0.003	45.891	0.000	0.000	0.000	0.000	0.000	0.000
217	X	214	GLU	-1	-0.841	-0.884	47.092	-0.004	-0.004	0.000	0.000	0.000	0.000
218	X	215	ASN	0	-0.104	-0.056	50.161	0.001	0.001	0.000	0.000	0.000	0.000
219	X	216	PHE	0	-0.001	-0.008	51.886	0.000	0.000	0.000	0.000	0.000	0.000
220	X	217	ILE	0	0.017	0.012	52.884	-0.001	-0.001	0.000	0.000	0.000	0.000
221	X	218	HIS	1	0.798	0.865	47.718	0.020	0.020	0.000	0.000	0.000	0.000
222	X	219	PRO	0	-0.010	0.013	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	220	LEU	0	-0.011	-0.003	50.380	-0.001	-0.001	0.000	0.000	0.000	0.000
224	X	221	PRO	0	-0.005	-0.005	46.172	0.002	0.002	0.000	0.000	0.000	0.000
225	X	222	ILE	0	0.012	0.007	45.547	-0.001	-0.001	0.000	0.000	0.000	0.000
226	X	223	CYS	0	-0.056	-0.041	40.459	0.000	0.000	0.000	0.000	0.000	0.000
227	X	224	ALA	0	0.005	0.010	38.898	0.002	0.002	0.000	0.000	0.000	0.000
228	X	225	ASP	-1	-0.726	-0.870	36.698	-0.055	-0.055	0.000	0.000	0.000	0.000
229	X	226	GLU	-1	-0.809	-0.874	36.343	-0.040	-0.040	0.000	0.000	0.000	0.000
230	X	227	SER	0	-0.001	-0.019	36.630	0.003	0.003	0.000	0.000	0.000	0.000
231	X	228	CYS	0	-0.060	-0.034	33.952	0.004	0.004	0.000	0.000	0.000	0.000
232	X	229	HIS	0	-0.029	0.003	30.430	-0.006	-0.006	0.000	0.000	0.000	0.000
233	X	230	THR	0	0.005	-0.008	27.409	-0.006	-0.006	0.000	0.000	0.000	0.000
234	X	231	ARG	1	0.898	0.917	24.183	0.052	0.052	0.000	0.000	0.000	0.000
235	X	232	SER	0	-0.039	-0.008	29.893	0.005	0.005	0.000	0.000	0.000	0.000
236	X	233	ASN	0	-0.006	0.000	31.711	0.002	0.002	0.000	0.000	0.000	0.000
237	X	234	LEU	0	0.042	0.031	33.339	0.002	0.002	0.000	0.000	0.000	0.000
238	X	235	LYS	1	0.960	0.976	36.177	-0.012	-0.012	0.000	0.000	0.000	0.000
239	X	236	ALA	0	-0.030	-0.015	38.105	0.002	0.002	0.000	0.000	0.000	0.000
240	X	237	LEU	0	0.011	0.008	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
241	X	238	LYS	1	0.811	0.921	40.509	0.024	0.024	0.000	0.000	0.000	0.000
242	X	239	GLY	0	0.017	-0.002	42.274	0.003	0.003	0.000	0.000	0.000	0.000
243	X	240	ARG	1	0.735	0.858	43.589	0.006	0.006	0.000	0.000	0.000	0.000
244	X	241	TYR	0	-0.042	-0.052	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	242	GLU	-1	-0.780	-0.868	43.476	-0.025	-0.025	0.000	0.000	0.000	0.000
246	X	243	MET	0	-0.054	0.006	40.183	-0.003	-0.003	0.000	0.000	0.000	0.000
247	X	244	VAL	0	0.013	-0.001	35.358	0.004	0.004	0.000	0.000	0.000	0.000
248	X	245	ASN	0	0.015	-0.009	36.047	-0.009	-0.009	0.000	0.000	0.000	0.000
249	X	246	ILE	0	-0.014	-0.006	30.273	0.002	0.002	0.000	0.000	0.000	0.000
250	X	247	LYS	1	0.901	0.945	31.203	0.050	0.050	0.000	0.000	0.000	0.000
251	X	248	LEU	0	0.027	0.005	24.992	0.006	0.006	0.000	0.000	0.000	0.000
252	X	249	ASP	-1	-0.778	-0.893	25.974	-0.107	-0.107	0.000	0.000	0.000	0.000
253	X	250	LYS	1	0.755	0.879	27.042	0.059	0.059	0.000	0.000	0.000	0.000
254	X	251	THR	0	0.031	0.007	25.824	0.010	0.010	0.000	0.000	0.000	0.000
255	X	252	GLY	0	-0.072	-0.007	23.495	0.004	0.004	0.000	0.000	0.000	0.000
256	X	253	GLY	0	0.039	0.009	21.602	-0.010	-0.010	0.000	0.000	0.000	0.000
257	X	254	LEU	0	0.016	0.021	22.047	0.020	0.020	0.000	0.000	0.000	0.000
258	X	255	THR	0	-0.073	-0.070	18.931	0.004	0.004	0.000	0.000	0.000	0.000
259	X	256	GLU	-1	-0.778	-0.872	21.763	-0.040	-0.040	0.000	0.000	0.000	0.000
260	X	257	ALA	0	-0.005	0.010	24.330	0.012	0.012	0.000	0.000	0.000	0.000
261	X	258	LEU	0	0.043	0.017	23.667	0.010	0.010	0.000	0.000	0.000	0.000
262	X	259	ALA	0	-0.012	0.010	24.922	0.009	0.009	0.000	0.000	0.000	0.000
263	X	260	LEU	0	-0.003	-0.016	26.954	0.011	0.011	0.000	0.000	0.000	0.000
264	X	261	ALA	0	0.024	0.004	29.873	0.007	0.007	0.000	0.000	0.000	0.000
265	X	262	THR	0	-0.031	-0.027	29.108	0.004	0.004	0.000	0.000	0.000	0.000
266	X	263	GLU	-1	-0.884	-0.931	30.543	-0.027	-0.027	0.000	0.000	0.000	0.000
267	X	264	ALA	0	0.002	-0.001	32.440	0.006	0.006	0.000	0.000	0.000	0.000
268	X	265	ARG	1	0.902	0.960	34.419	0.080	0.080	0.000	0.000	0.000	0.000
269	X	266	ALA	0	-0.020	-0.001	34.806	0.004	0.004	0.000	0.000	0.000	0.000
270	X	267	GLN	0	-0.085	-0.060	34.507	0.006	0.006	0.000	0.000	0.000	0.000
271	X	268	GLY	0	0.010	0.016	38.376	0.003	0.003	0.000	0.000	0.000	0.000
272	X	269	PHE	0	-0.085	-0.043	37.975	0.004	0.004	0.000	0.000	0.000	0.000
273	X	270	SER	0	-0.026	-0.018	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
274	X	271	LEU	0	-0.032	-0.024	34.034	0.001	0.001	0.000	0.000	0.000	0.000
275	X	272	MET	0	0.010	0.013	37.048	0.001	0.001	0.000	0.000	0.000	0.000
276	X	273	LEU	0	-0.018	0.012	30.969	0.000	0.000	0.000	0.000	0.000	0.000
277	X	274	GLY	0	0.037	0.020	34.021	0.002	0.002	0.000	0.000	0.000	0.000
278	X	275	CYS	0	-0.102	-0.043	32.296	-0.008	-0.008	0.000	0.000	0.000	0.000
279	X	276	MET	0	0.004	0.012	31.279	0.011	0.011	0.000	0.000	0.000	0.000
280	X	277	LEU	0	0.024	0.004	33.600	-0.004	-0.004	0.000	0.000	0.000	0.000
281	X	278	CYS	0	-0.061	-0.016	29.873	-0.002	-0.002	0.000	0.000	0.000	0.000
282	X	279	THR	0	0.054	-0.004	28.599	0.000	0.000	0.000	0.000	0.000	0.000
283	X	280	SER	0	0.031	-0.044	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	281	ARG	1	0.698	0.822	24.754	0.164	0.164	0.000	0.000	0.000	0.000
285	X	282	ALA	0	0.018	0.012	26.262	-0.012	-0.012	0.000	0.000	0.000	0.000
286	X	283	ILE	0	0.036	0.009	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
287	X	284	SER	0	-0.018	-0.029	26.879	0.001	0.001	0.000	0.000	0.000	0.000
288	X	285	ALA	0	-0.023	-0.014	23.759	-0.010	-0.010	0.000	0.000	0.000	0.000
289	X	286	ALA	0	0.026	0.007	25.381	0.000	0.000	0.000	0.000	0.000	0.000
290	X	287	LEU	0	0.020	0.010	28.304	0.008	0.008	0.000	0.000	0.000	0.000
291	X	288	PRO	0	-0.006	-0.012	25.545	0.009	0.009	0.000	0.000	0.000	0.000
292	X	289	LEU	0	0.001	0.002	28.006	0.007	0.007	0.000	0.000	0.000	0.000
293	X	290	VAL	0	0.010	0.014	30.847	0.010	0.010	0.000	0.000	0.000	0.000
294	X	291	PRO	0	-0.009	-0.004	32.319	0.008	0.008	0.000	0.000	0.000	0.000
295	X	292	GLN	0	-0.049	-0.029	30.491	0.013	0.013	0.000	0.000	0.000	0.000
296	X	293	VAL	0	-0.057	-0.023	34.444	0.007	0.007	0.000	0.000	0.000	0.000
297	X	294	SER	0	-0.017	-0.010	37.249	0.000	0.000	0.000	0.000	0.000	0.000
298	X	295	PHE	0	0.024	-0.003	39.724	0.002	0.002	0.000	0.000	0.000	0.000
299	X	296	ALA	0	0.036	0.018	36.988	-0.003	-0.003	0.000	0.000	0.000	0.000
300	X	297	ASP	-1	-0.824	-0.899	37.121	-0.061	-0.061	0.000	0.000	0.000	0.000
301	X	298	LEU	0	0.044	-0.001	33.039	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	299	ASP	-1	-0.771	-0.875	36.177	-0.074	-0.074	0.000	0.000	0.000	0.000
303	X	300	GLY	0	0.047	0.025	35.366	0.001	0.001	0.000	0.000	0.000	0.000
304	X	301	PRO	0	0.015	0.002	33.349	0.004	0.004	0.000	0.000	0.000	0.000
305	X	302	THR	0	-0.070	-0.038	35.896	0.003	0.003	0.000	0.000	0.000	0.000
306	X	303	TRP	0	-0.056	-0.042	38.867	0.008	0.008	0.000	0.000	0.000	0.000
307	X	304	LEU	0	-0.054	-0.026	33.939	0.005	0.005	0.000	0.000	0.000	0.000
308	X	305	ALA	0	-0.041	-0.025	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
309	X	306	VAL	0	-0.054	-0.030	36.730	0.000	0.000	0.000	0.000	0.000	0.000
310	X	307	ASP	-1	-0.699	-0.824	33.091	-0.127	-0.127	0.000	0.000	0.000	0.000
311	X	308	VAL	0	-0.059	-0.038	28.743	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	309	GLU	-1	-0.958	-0.955	31.188	-0.128	-0.128	0.000	0.000	0.000	0.000
313	X	310	PRO	0	-0.064	-0.047	29.484	-0.011	-0.011	0.000	0.000	0.000	0.000
314	X	311	ALA	0	0.044	0.028	31.403	-0.007	-0.007	0.000	0.000	0.000	0.000
315	X	312	LEU	0	-0.029	-0.023	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
316	X	313	GLN	0	-0.045	-0.029	34.622	0.012	0.012	0.000	0.000	0.000	0.000
317	X	314	PHE	0	0.048	0.016	35.329	0.001	0.001	0.000	0.000	0.000	0.000
318	X	315	THR	0	-0.005	0.002	40.406	0.001	0.001	0.000	0.000	0.000	0.000
319	X	316	THR	0	-0.039	-0.032	43.841	-0.001	-0.001	0.000	0.000	0.000	0.000
320	X	317	GLY	0	0.011	0.008	44.461	0.002	0.002	0.000	0.000	0.000	0.000
321	X	318	GLU	-1	-0.900	-0.928	42.180	-0.073	-0.073	0.000	0.000	0.000	0.000
322	X	319	LEU	0	0.008	0.007	34.459	-0.001	-0.001	0.000	0.000	0.000	0.000
323	X	320	HIS	0	0.013	0.016	38.664	-0.004	-0.004	0.000	0.000	0.000	0.000
324	X	321	LEU	0	-0.057	-0.028	33.328	-0.007	-0.007	0.000	0.000	0.000	0.000

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