FMO DATABASE

FMODB ID: M9M8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4723458.310475
FMO2-HF: Nuclear repulsion	4599190.662874
FMO2-HF: Total energy	-124267.647601
FMO2-MP2: Total energy	-124624.703874

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.
-0.871	3.381	1.401	-2.308	-3.345	0.001

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 : 0.009 / q_NPA : -0.017

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	-0.058	-0.027	3.171	-1.696	0.446	0.016	-1.067	-1.092	0.002
4	X	1	MET	0	-0.024	0.009	2.931	-1.013	-0.081	1.138	-0.672	-1.398	0.001
5	X	2	ARG	1	0.818	0.895	4.539	0.220	0.269	-0.001	-0.012	-0.036	0.000
6	X	3	THR	0	-0.010	0.005	7.965	-0.018	-0.018	0.000	0.000	0.000	0.000
7	X	4	VAL	0	0.021	-0.004	11.201	0.060	0.060	0.000	0.000	0.000	0.000
8	X	5	LYS	1	0.909	0.966	13.729	0.185	0.185	0.000	0.000	0.000	0.000
9	X	6	VAL	0	0.021	0.006	17.491	0.017	0.017	0.000	0.000	0.000	0.000
10	X	7	PHE	0	-0.058	-0.028	20.006	-0.007	-0.007	0.000	0.000	0.000	0.000
11	X	8	GLU	-1	-0.893	-0.955	23.687	-0.008	-0.008	0.000	0.000	0.000	0.000
12	X	9	GLU	-1	-0.819	-0.913	26.988	-0.043	-0.043	0.000	0.000	0.000	0.000
13	X	10	ALA	0	-0.002	0.001	29.736	0.005	0.005	0.000	0.000	0.000	0.000
14	X	11	TRP	0	-0.017	0.002	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
15	X	12	PRO	0	0.025	0.004	35.055	0.004	0.004	0.000	0.000	0.000	0.000
16	X	13	LEU	0	-0.004	0.014	38.228	0.000	0.000	0.000	0.000	0.000	0.000
17	X	14	HIS	0	0.003	0.017	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
18	X	15	THR	0	-0.027	-0.014	44.085	-0.001	-0.001	0.000	0.000	0.000	0.000
19	X	16	PRO	0	-0.042	-0.035	44.450	0.001	0.001	0.000	0.000	0.000	0.000
20	X	17	PHE	0	-0.048	-0.020	42.613	0.002	0.002	0.000	0.000	0.000	0.000
21	X	18	VAL	0	0.066	0.043	40.117	0.000	0.000	0.000	0.000	0.000	0.000
22	X	19	ILE	0	-0.105	-0.048	43.530	0.001	0.001	0.000	0.000	0.000	0.000
23	X	20	ALA	0	0.098	0.036	39.835	0.001	0.001	0.000	0.000	0.000	0.000
24	X	21	ARG	0	0.000	0.003	34.180	-0.003	-0.003	0.000	0.000	0.000	0.000
25	X	22	GLY	0	-0.024	-0.007	38.077	0.000	0.000	0.000	0.000	0.000	0.000
26	X	23	SER	0	-0.034	-0.009	37.059	0.000	0.000	0.000	0.000	0.000	0.000
27	X	24	ARG	1	0.894	0.932	39.168	-0.006	-0.006	0.000	0.000	0.000	0.000
28	X	25	SER	0	0.053	0.001	41.264	0.001	0.001	0.000	0.000	0.000	0.000
29	X	26	GLU	-1	-0.882	-0.936	36.812	-0.012	-0.012	0.000	0.000	0.000	0.000
30	X	27	ALA	0	0.002	0.015	34.358	0.003	0.003	0.000	0.000	0.000	0.000
31	X	28	ARG	1	0.797	0.914	31.858	0.005	0.005	0.000	0.000	0.000	0.000
32	X	29	VAL	0	0.028	0.021	27.922	0.005	0.005	0.000	0.000	0.000	0.000
33	X	30	VAL	0	-0.022	-0.014	22.833	-0.006	-0.006	0.000	0.000	0.000	0.000
34	X	31	VAL	0	-0.026	-0.009	21.788	0.008	0.008	0.000	0.000	0.000	0.000
35	X	32	VAL	0	-0.009	-0.018	16.588	-0.006	-0.006	0.000	0.000	0.000	0.000
36	X	33	GLU	-1	-0.870	-0.941	17.208	-0.127	-0.127	0.000	0.000	0.000	0.000
37	X	34	LEU	0	-0.045	-0.040	12.160	-0.015	-0.015	0.000	0.000	0.000	0.000
38	X	35	GLU	-1	-0.895	-0.956	12.186	-0.269	-0.269	0.000	0.000	0.000	0.000
39	X	36	GLU	-1	-0.817	-0.903	7.942	-0.437	-0.437	0.000	0.000	0.000	0.000
40	X	37	GLU	-1	-0.950	-0.979	9.568	-0.941	-0.941	0.000	0.000	0.000	0.000
41	X	38	GLY	0	-0.015	0.017	12.081	0.042	0.042	0.000	0.000	0.000	0.000
42	X	39	ILE	0	-0.048	-0.034	14.228	0.061	0.061	0.000	0.000	0.000	0.000
43	X	40	LYS	1	0.901	0.952	14.363	0.154	0.154	0.000	0.000	0.000	0.000
44	X	41	GLY	0	-0.037	-0.023	15.751	0.023	0.023	0.000	0.000	0.000	0.000
45	X	42	THR	0	-0.049	-0.038	16.805	-0.009	-0.009	0.000	0.000	0.000	0.000
46	X	43	GLY	0	0.006	0.012	19.649	0.012	0.012	0.000	0.000	0.000	0.000
47	X	44	GLU	-1	-0.776	-0.843	20.871	-0.014	-0.014	0.000	0.000	0.000	0.000
48	X	45	CYS	0	-0.092	-0.034	23.976	0.008	0.008	0.000	0.000	0.000	0.000
49	X	46	THR	0	0.027	-0.003	25.924	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	47	PRO	0	-0.037	-0.006	27.540	0.006	0.006	0.000	0.000	0.000	0.000
51	X	48	TYR	0	0.057	0.018	29.627	-0.005	-0.005	0.000	0.000	0.000	0.000
52	X	49	PRO	0	0.030	0.009	32.480	0.003	0.003	0.000	0.000	0.000	0.000
53	X	50	ARG	1	0.795	0.901	35.108	-0.033	-0.033	0.000	0.000	0.000	0.000
54	X	51	TYR	0	-0.041	-0.031	31.962	0.002	0.002	0.000	0.000	0.000	0.000
55	X	52	GLY	0	-0.018	0.006	32.417	0.004	0.004	0.000	0.000	0.000	0.000
56	X	53	GLU	-1	-0.852	-0.911	27.832	0.054	0.054	0.000	0.000	0.000	0.000
57	X	54	SER	0	0.002	-0.012	29.756	-0.003	-0.003	0.000	0.000	0.000	0.000
58	X	55	ASP	-1	-0.676	-0.863	28.211	0.006	0.006	0.000	0.000	0.000	0.000
59	X	56	ALA	0	-0.016	-0.011	26.800	0.000	0.000	0.000	0.000	0.000	0.000
60	X	57	SER	0	-0.060	-0.025	26.323	0.003	0.003	0.000	0.000	0.000	0.000
61	X	58	VAL	0	0.031	0.023	23.501	0.008	0.008	0.000	0.000	0.000	0.000
62	X	59	MET	0	0.034	0.020	22.482	0.006	0.006	0.000	0.000	0.000	0.000
63	X	60	ALA	0	-0.018	0.001	21.347	-0.001	-0.001	0.000	0.000	0.000	0.000
64	X	61	GLN	0	-0.013	-0.013	20.978	0.015	0.015	0.000	0.000	0.000	0.000
65	X	62	ILE	0	0.035	0.046	17.263	0.018	0.018	0.000	0.000	0.000	0.000
66	X	63	MET	0	0.012	-0.005	16.643	0.006	0.006	0.000	0.000	0.000	0.000
67	X	64	SER	0	-0.115	-0.059	16.174	0.006	0.006	0.000	0.000	0.000	0.000
68	X	65	VAL	0	0.033	-0.001	13.101	0.024	0.024	0.000	0.000	0.000	0.000
69	X	66	VAL	0	0.007	0.002	12.541	0.036	0.036	0.000	0.000	0.000	0.000
70	X	67	PRO	0	0.002	-0.002	10.510	-0.012	-0.012	0.000	0.000	0.000	0.000
71	X	68	GLN	0	-0.035	-0.031	8.516	-0.025	-0.025	0.000	0.000	0.000	0.000
72	X	69	LEU	0	0.014	0.016	8.179	0.234	0.234	0.000	0.000	0.000	0.000
73	X	70	GLU	-1	-0.938	-0.963	7.030	-0.287	-0.287	0.000	0.000	0.000	0.000
74	X	71	LYS	1	0.861	0.920	3.380	-0.852	-0.595	0.014	-0.066	-0.205	0.000
75	X	72	GLY	0	0.066	0.043	3.322	2.979	3.851	0.234	-0.491	-0.614	-0.002
76	X	73	LEU	0	-0.043	0.003	5.531	0.002	0.002	0.000	0.000	0.000	0.000
77	X	74	THR	0	-0.009	0.010	8.982	-0.318	-0.318	0.000	0.000	0.000	0.000
78	X	75	ARG	1	1.000	0.988	11.243	-0.277	-0.277	0.000	0.000	0.000	0.000
79	X	76	GLU	-1	-0.951	-0.976	14.670	0.389	0.389	0.000	0.000	0.000	0.000
80	X	77	GLU	-1	-0.897	-0.956	9.502	1.233	1.233	0.000	0.000	0.000	0.000
81	X	78	LEU	0	0.011	0.005	13.951	-0.043	-0.043	0.000	0.000	0.000	0.000
82	X	79	GLN	0	-0.061	-0.031	15.484	-0.060	-0.060	0.000	0.000	0.000	0.000
83	X	80	LYS	1	0.908	0.949	16.322	-0.418	-0.418	0.000	0.000	0.000	0.000
84	X	81	ILE	0	-0.032	0.011	12.716	-0.011	-0.011	0.000	0.000	0.000	0.000
85	X	82	LEU	0	0.000	0.004	17.353	-0.028	-0.028	0.000	0.000	0.000	0.000
86	X	83	PRO	0	-0.005	0.002	20.015	0.010	0.010	0.000	0.000	0.000	0.000
87	X	84	ALA	0	-0.035	-0.021	23.405	-0.001	-0.001	0.000	0.000	0.000	0.000
88	X	85	GLY	0	0.084	0.035	25.010	-0.006	-0.006	0.000	0.000	0.000	0.000
89	X	86	ALA	0	0.053	0.013	24.657	0.006	0.006	0.000	0.000	0.000	0.000
90	X	87	ALA	0	0.012	-0.001	21.302	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	88	ARG	1	0.883	0.937	19.226	-0.154	-0.154	0.000	0.000	0.000	0.000
92	X	89	ASN	0	0.031	0.008	20.102	0.016	0.016	0.000	0.000	0.000	0.000
93	X	90	ALA	0	0.053	0.038	20.820	0.000	0.000	0.000	0.000	0.000	0.000
94	X	91	LEU	0	0.013	0.002	15.257	-0.006	-0.006	0.000	0.000	0.000	0.000
95	X	92	ASP	-1	-0.750	-0.867	16.579	0.171	0.171	0.000	0.000	0.000	0.000
96	X	93	CYS	0	-0.039	-0.019	18.235	0.001	0.001	0.000	0.000	0.000	0.000
97	X	94	ALA	0	0.040	0.026	16.433	-0.009	-0.009	0.000	0.000	0.000	0.000
98	X	95	LEU	0	-0.047	-0.032	11.879	-0.012	-0.012	0.000	0.000	0.000	0.000
99	X	96	TRP	0	-0.060	-0.043	15.137	0.000	0.000	0.000	0.000	0.000	0.000
100	X	97	ASP	-1	-0.812	-0.883	18.108	-0.045	-0.045	0.000	0.000	0.000	0.000
101	X	98	LEU	0	-0.018	-0.017	10.967	-0.017	-0.017	0.000	0.000	0.000	0.000
102	X	99	ALA	0	-0.073	-0.044	14.884	-0.021	-0.021	0.000	0.000	0.000	0.000
103	X	100	ALA	0	0.012	0.019	15.727	-0.006	-0.006	0.000	0.000	0.000	0.000
104	X	101	ARG	1	0.960	0.975	17.775	0.057	0.057	0.000	0.000	0.000	0.000
105	X	102	ARG	1	0.889	0.956	10.742	0.174	0.174	0.000	0.000	0.000	0.000
106	X	103	GLN	0	-0.077	-0.034	16.285	0.011	0.011	0.000	0.000	0.000	0.000
107	X	104	GLN	0	-0.087	-0.042	19.162	-0.003	-0.003	0.000	0.000	0.000	0.000
108	X	105	GLN	0	0.048	0.031	21.726	0.011	0.011	0.000	0.000	0.000	0.000
109	X	106	SER	0	-0.002	0.008	23.049	-0.002	-0.002	0.000	0.000	0.000	0.000
110	X	107	LEU	0	0.031	0.003	21.949	0.006	0.006	0.000	0.000	0.000	0.000
111	X	108	ALA	0	0.032	0.009	24.143	0.011	0.011	0.000	0.000	0.000	0.000
112	X	109	ASP	-1	-0.837	-0.917	26.120	0.011	0.011	0.000	0.000	0.000	0.000
113	X	110	LEU	0	-0.101	-0.032	18.948	0.007	0.007	0.000	0.000	0.000	0.000
114	X	111	ILE	0	-0.084	-0.040	23.099	0.013	0.013	0.000	0.000	0.000	0.000
115	X	112	GLY	0	0.007	0.011	24.935	0.006	0.006	0.000	0.000	0.000	0.000
116	X	113	ILE	0	-0.100	-0.032	27.918	0.000	0.000	0.000	0.000	0.000	0.000
117	X	114	THR	0	0.017	-0.012	30.686	-0.004	-0.004	0.000	0.000	0.000	0.000
118	X	115	LEU	0	-0.030	-0.013	30.320	0.002	0.002	0.000	0.000	0.000	0.000
119	X	116	PRO	0	-0.030	-0.010	34.297	-0.003	-0.003	0.000	0.000	0.000	0.000
120	X	117	GLU	-1	-0.900	-0.958	37.062	-0.004	-0.004	0.000	0.000	0.000	0.000
121	X	118	THR	0	0.012	0.012	39.322	-0.002	-0.002	0.000	0.000	0.000	0.000
122	X	119	VAL	0	-0.047	-0.019	36.552	0.003	0.003	0.000	0.000	0.000	0.000
123	X	120	ILE	0	0.003	0.001	40.004	-0.002	-0.002	0.000	0.000	0.000	0.000
124	X	121	THR	0	-0.010	-0.015	39.009	0.002	0.002	0.000	0.000	0.000	0.000
125	X	122	ALA	0	-0.050	-0.027	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
126	X	123	GLN	0	0.077	0.052	43.285	-0.001	-0.001	0.000	0.000	0.000	0.000
127	X	124	THR	0	-0.004	-0.007	44.231	0.002	0.002	0.000	0.000	0.000	0.000
128	X	125	VAL	0	-0.014	0.016	46.804	-0.002	-0.002	0.000	0.000	0.000	0.000
129	X	126	VAL	0	0.001	-0.018	48.169	0.001	0.001	0.000	0.000	0.000	0.000
130	X	127	ILE	0	0.011	0.001	50.584	0.000	0.000	0.000	0.000	0.000	0.000
131	X	128	GLY	0	0.032	0.012	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
132	X	129	THR	0	-0.039	-0.025	56.607	0.001	0.001	0.000	0.000	0.000	0.000
133	X	130	PRO	0	0.071	0.020	59.320	0.000	0.000	0.000	0.000	0.000	0.000
134	X	131	ASP	-1	-0.873	-0.931	60.310	0.004	0.004	0.000	0.000	0.000	0.000
135	X	132	GLN	0	-0.002	0.004	58.058	0.000	0.000	0.000	0.000	0.000	0.000
136	X	133	MET	0	-0.036	-0.008	53.376	0.000	0.000	0.000	0.000	0.000	0.000
137	X	134	ALA	0	0.040	0.028	56.319	0.000	0.000	0.000	0.000	0.000	0.000
138	X	135	ASN	0	0.003	-0.004	58.365	0.000	0.000	0.000	0.000	0.000	0.000
139	X	136	SER	0	-0.044	-0.014	52.853	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	137	ALA	0	0.068	0.025	53.709	0.000	0.000	0.000	0.000	0.000	0.000
141	X	138	SER	0	0.009	0.001	54.744	0.000	0.000	0.000	0.000	0.000	0.000
142	X	139	THR	0	-0.025	-0.020	54.234	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	140	LEU	0	-0.010	-0.011	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
144	X	141	TRP	0	0.013	0.026	51.620	0.000	0.000	0.000	0.000	0.000	0.000
145	X	142	GLN	0	-0.053	-0.027	53.712	0.000	0.000	0.000	0.000	0.000	0.000
146	X	143	ALA	0	-0.078	-0.040	51.027	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	144	GLY	0	0.027	0.020	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
148	X	145	ALA	0	-0.003	0.006	48.092	0.001	0.001	0.000	0.000	0.000	0.000
149	X	146	LYS	1	0.956	0.973	48.299	-0.006	-0.006	0.000	0.000	0.000	0.000
150	X	147	LEU	0	-0.001	0.008	43.803	0.001	0.001	0.000	0.000	0.000	0.000
151	X	148	LEU	0	0.004	0.005	47.162	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	149	LYS	1	0.899	0.914	41.696	-0.017	-0.017	0.000	0.000	0.000	0.000
153	X	150	VAL	0	-0.025	-0.024	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
154	X	151	LYS	1	0.919	0.973	43.892	-0.012	-0.012	0.000	0.000	0.000	0.000
155	X	152	LEU	0	-0.028	-0.031	49.330	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	153	ASP	-1	-0.756	-0.861	50.592	0.013	0.013	0.000	0.000	0.000	0.000
157	X	154	ASN	0	-0.001	-0.021	52.635	0.001	0.001	0.000	0.000	0.000	0.000
158	X	155	HIS	0	-0.043	-0.034	55.402	0.000	0.000	0.000	0.000	0.000	0.000
159	X	156	LEU	0	0.008	-0.014	57.724	0.000	0.000	0.000	0.000	0.000	0.000
160	X	157	ILE	0	0.017	0.022	54.916	0.000	0.000	0.000	0.000	0.000	0.000
161	X	158	SER	0	0.005	-0.016	58.381	0.000	0.000	0.000	0.000	0.000	0.000
162	X	159	GLU	-1	-0.912	-0.956	61.260	0.008	0.008	0.000	0.000	0.000	0.000
163	X	160	ARG	1	0.836	0.927	55.859	-0.011	-0.011	0.000	0.000	0.000	0.000
164	X	161	MET	0	0.043	0.036	54.034	0.000	0.000	0.000	0.000	0.000	0.000
165	X	162	VAL	0	0.017	0.014	58.115	0.000	0.000	0.000	0.000	0.000	0.000
166	X	163	ALA	0	-0.010	-0.010	61.141	0.000	0.000	0.000	0.000	0.000	0.000
167	X	164	ILE	0	0.015	-0.003	54.746	-0.001	-0.001	0.000	0.000	0.000	0.000
168	X	165	ARG	1	0.799	0.885	54.708	-0.013	-0.013	0.000	0.000	0.000	0.000
169	X	166	THR	0	-0.050	-0.037	58.932	0.000	0.000	0.000	0.000	0.000	0.000
170	X	167	ALA	0	-0.039	-0.009	59.285	-0.001	-0.001	0.000	0.000	0.000	0.000
171	X	168	VAL	0	-0.047	-0.011	55.077	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	169	PRO	0	-0.015	-0.010	57.193	0.001	0.001	0.000	0.000	0.000	0.000
173	X	170	ASP	-1	-0.900	-0.954	56.718	0.009	0.009	0.000	0.000	0.000	0.000
174	X	171	ALA	0	-0.041	-0.003	52.864	0.000	0.000	0.000	0.000	0.000	0.000
175	X	172	THR	0	-0.006	0.009	48.643	0.001	0.001	0.000	0.000	0.000	0.000
176	X	173	LEU	0	-0.024	-0.018	50.277	0.000	0.000	0.000	0.000	0.000	0.000
177	X	174	ILE	0	0.011	0.018	44.441	0.001	0.001	0.000	0.000	0.000	0.000
178	X	175	VAL	0	-0.004	-0.008	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	176	ASP	-1	-0.794	-0.889	43.670	0.024	0.024	0.000	0.000	0.000	0.000
180	X	177	ALA	0	-0.052	-0.026	46.773	-0.002	-0.002	0.000	0.000	0.000	0.000
181	X	178	ASN	0	0.040	0.034	43.329	0.001	0.001	0.000	0.000	0.000	0.000
182	X	179	GLU	-1	-0.787	-0.872	42.740	0.031	0.031	0.000	0.000	0.000	0.000
183	X	180	SER	0	-0.089	-0.060	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
184	X	181	TRP	0	-0.020	-0.019	50.097	-0.001	-0.001	0.000	0.000	0.000	0.000
185	X	182	ARG	1	0.892	0.927	50.425	-0.020	-0.020	0.000	0.000	0.000	0.000
186	X	183	ALA	0	0.054	0.025	53.849	0.000	0.000	0.000	0.000	0.000	0.000
187	X	184	GLU	-1	-0.934	-0.968	54.859	0.018	0.018	0.000	0.000	0.000	0.000
188	X	185	GLY	0	0.012	0.010	58.481	-0.001	-0.001	0.000	0.000	0.000	0.000
189	X	186	LEU	0	-0.012	-0.004	51.773	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	187	ALA	0	0.039	0.023	55.876	0.000	0.000	0.000	0.000	0.000	0.000
191	X	188	ALA	0	0.034	0.008	57.494	0.000	0.000	0.000	0.000	0.000	0.000
192	X	189	ARG	1	0.879	0.962	55.227	-0.018	-0.018	0.000	0.000	0.000	0.000
193	X	190	CYS	0	-0.020	-0.002	53.558	0.000	0.000	0.000	0.000	0.000	0.000
194	X	191	GLN	0	-0.001	-0.009	55.586	0.001	0.001	0.000	0.000	0.000	0.000
195	X	192	LEU	0	0.039	0.041	58.835	-0.001	-0.001	0.000	0.000	0.000	0.000
196	X	193	LEU	0	-0.021	-0.020	52.683	-0.001	-0.001	0.000	0.000	0.000	0.000
197	X	194	ALA	0	0.010	0.010	56.255	0.000	0.000	0.000	0.000	0.000	0.000
198	X	195	ASP	-1	-0.909	-0.951	57.103	0.015	0.015	0.000	0.000	0.000	0.000
199	X	196	LEU	0	-0.079	-0.033	57.867	-0.001	-0.001	0.000	0.000	0.000	0.000
200	X	197	GLY	0	0.006	0.012	56.553	-0.001	-0.001	0.000	0.000	0.000	0.000
201	X	198	VAL	0	-0.096	-0.040	51.401	0.000	0.000	0.000	0.000	0.000	0.000
202	X	199	ALA	0	0.006	0.006	49.113	0.001	0.001	0.000	0.000	0.000	0.000
203	X	200	MET	0	-0.046	-0.022	43.410	0.001	0.001	0.000	0.000	0.000	0.000
204	X	201	LEU	0	-0.008	0.008	48.360	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	202	GLU	-1	-0.820	-0.923	41.072	0.030	0.030	0.000	0.000	0.000	0.000
206	X	203	GLN	0	-0.017	-0.016	41.782	0.000	0.000	0.000	0.000	0.000	0.000
207	X	204	PRO	0	0.026	0.015	44.883	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	205	LEU	0	-0.038	-0.015	47.315	-0.002	-0.002	0.000	0.000	0.000	0.000
209	X	206	PRO	0	0.027	0.004	45.230	0.001	0.001	0.000	0.000	0.000	0.000
210	X	207	ALA	0	0.040	0.009	40.434	0.001	0.001	0.000	0.000	0.000	0.000
211	X	208	GLN	0	-0.076	-0.033	42.424	0.004	0.004	0.000	0.000	0.000	0.000
212	X	209	ASP	-1	-0.961	-0.994	43.749	0.030	0.030	0.000	0.000	0.000	0.000
213	X	210	ASP	-1	-0.771	-0.856	44.018	0.038	0.038	0.000	0.000	0.000	0.000
214	X	211	ALA	0	0.036	0.005	47.355	0.000	0.000	0.000	0.000	0.000	0.000
215	X	212	ALA	0	-0.001	-0.003	49.076	0.000	0.000	0.000	0.000	0.000	0.000
216	X	213	LEU	0	-0.032	-0.003	46.664	-0.001	-0.001	0.000	0.000	0.000	0.000
217	X	214	GLU	-1	-0.879	-0.930	47.714	0.040	0.040	0.000	0.000	0.000	0.000
218	X	215	ASN	0	-0.138	-0.066	51.253	-0.001	-0.001	0.000	0.000	0.000	0.000
219	X	216	PHE	0	0.008	-0.010	52.864	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	217	ILE	0	0.011	0.010	53.972	0.001	0.001	0.000	0.000	0.000	0.000
221	X	218	HIS	1	0.772	0.845	48.505	-0.033	-0.033	0.000	0.000	0.000	0.000
222	X	219	PRO	0	-0.008	0.009	53.320	0.000	0.000	0.000	0.000	0.000	0.000
223	X	220	LEU	0	0.001	0.006	50.925	-0.001	-0.001	0.000	0.000	0.000	0.000
224	X	221	PRO	0	-0.009	-0.004	46.989	0.001	0.001	0.000	0.000	0.000	0.000
225	X	222	ILE	0	0.020	0.002	46.455	-0.001	-0.001	0.000	0.000	0.000	0.000
226	X	223	CYS	0	-0.032	-0.023	41.228	0.003	0.003	0.000	0.000	0.000	0.000
227	X	224	ALA	0	-0.007	0.003	39.819	-0.001	-0.001	0.000	0.000	0.000	0.000
228	X	225	ASP	-1	-0.789	-0.912	37.923	0.036	0.036	0.000	0.000	0.000	0.000
229	X	226	GLU	-1	-0.893	-0.947	37.306	0.036	0.036	0.000	0.000	0.000	0.000
230	X	227	SER	0	-0.017	-0.020	37.518	0.003	0.003	0.000	0.000	0.000	0.000
231	X	228	CYS	0	-0.058	-0.012	35.140	0.005	0.005	0.000	0.000	0.000	0.000
232	X	229	HIS	0	-0.048	0.001	31.109	0.003	0.003	0.000	0.000	0.000	0.000
233	X	230	THR	0	0.025	-0.005	27.980	0.006	0.006	0.000	0.000	0.000	0.000
234	X	231	ARG	1	0.856	0.884	25.074	-0.138	-0.138	0.000	0.000	0.000	0.000
235	X	232	SER	0	-0.048	-0.011	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
236	X	233	ASN	0	0.044	0.014	32.339	0.000	0.000	0.000	0.000	0.000	0.000
237	X	234	LEU	0	0.027	0.021	33.879	-0.005	-0.005	0.000	0.000	0.000	0.000
238	X	235	LYS	1	0.966	0.984	36.883	-0.068	-0.068	0.000	0.000	0.000	0.000
239	X	236	ALA	0	-0.054	-0.029	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
240	X	237	LEU	0	0.019	0.010	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
241	X	238	LYS	1	0.934	0.984	41.310	-0.052	-0.052	0.000	0.000	0.000	0.000
242	X	239	GLY	0	0.005	0.006	42.997	0.000	0.000	0.000	0.000	0.000	0.000
243	X	240	ARG	1	0.836	0.925	44.664	-0.043	-0.043	0.000	0.000	0.000	0.000
244	X	241	TYR	0	-0.042	-0.052	42.679	-0.003	-0.003	0.000	0.000	0.000	0.000
245	X	242	GLU	-1	-0.830	-0.880	44.198	0.035	0.035	0.000	0.000	0.000	0.000
246	X	243	MET	0	-0.037	-0.004	40.742	0.001	0.001	0.000	0.000	0.000	0.000
247	X	244	VAL	0	0.010	0.008	36.269	0.000	0.000	0.000	0.000	0.000	0.000
248	X	245	ASN	0	-0.011	-0.033	36.552	0.002	0.002	0.000	0.000	0.000	0.000
249	X	246	ILE	0	0.006	-0.003	31.011	0.003	0.003	0.000	0.000	0.000	0.000
250	X	247	LYS	1	0.959	0.982	31.708	-0.036	-0.036	0.000	0.000	0.000	0.000
251	X	248	LEU	0	0.054	0.024	25.506	0.005	0.005	0.000	0.000	0.000	0.000
252	X	249	ASP	-1	-0.779	-0.900	26.693	0.045	0.045	0.000	0.000	0.000	0.000
253	X	250	LYS	1	0.765	0.899	28.186	-0.044	-0.044	0.000	0.000	0.000	0.000
254	X	251	THR	0	-0.006	-0.008	26.417	0.002	0.002	0.000	0.000	0.000	0.000
255	X	252	GLY	0	-0.025	-0.006	24.404	0.014	0.014	0.000	0.000	0.000	0.000
256	X	253	GLY	0	0.037	0.020	22.275	0.017	0.017	0.000	0.000	0.000	0.000
257	X	254	LEU	0	0.012	0.011	22.579	-0.001	-0.001	0.000	0.000	0.000	0.000
258	X	255	THR	0	-0.067	-0.063	19.745	-0.001	-0.001	0.000	0.000	0.000	0.000
259	X	256	GLU	-1	-0.774	-0.848	22.582	0.131	0.131	0.000	0.000	0.000	0.000
260	X	257	ALA	0	0.001	0.008	25.162	-0.007	-0.007	0.000	0.000	0.000	0.000
261	X	258	LEU	0	0.028	0.008	24.121	-0.006	-0.006	0.000	0.000	0.000	0.000
262	X	259	ALA	0	-0.008	-0.004	25.807	-0.004	-0.004	0.000	0.000	0.000	0.000
263	X	260	LEU	0	-0.009	-0.012	27.799	-0.003	-0.003	0.000	0.000	0.000	0.000
264	X	261	ALA	0	0.029	0.012	30.605	-0.005	-0.005	0.000	0.000	0.000	0.000
265	X	262	THR	0	-0.042	-0.025	30.001	-0.005	-0.005	0.000	0.000	0.000	0.000
266	X	263	GLU	-1	-0.887	-0.958	31.269	0.086	0.086	0.000	0.000	0.000	0.000
267	X	264	ALA	0	-0.022	-0.011	33.154	-0.004	-0.004	0.000	0.000	0.000	0.000
268	X	265	ARG	1	0.949	0.980	35.509	-0.055	-0.055	0.000	0.000	0.000	0.000
269	X	266	ALA	0	-0.016	0.012	35.843	-0.004	-0.004	0.000	0.000	0.000	0.000
270	X	267	GLN	0	-0.077	-0.035	35.834	-0.006	-0.006	0.000	0.000	0.000	0.000
271	X	268	GLY	0	-0.053	-0.043	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
272	X	269	PHE	0	-0.077	-0.018	38.890	-0.003	-0.003	0.000	0.000	0.000	0.000
273	X	270	SER	0	-0.009	-0.006	40.071	0.000	0.000	0.000	0.000	0.000	0.000
274	X	271	LEU	0	-0.032	-0.023	34.599	0.002	0.002	0.000	0.000	0.000	0.000
275	X	272	MET	0	0.042	0.016	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
276	X	273	LEU	0	-0.021	0.008	31.556	0.004	0.004	0.000	0.000	0.000	0.000
277	X	274	GLY	0	0.043	0.025	34.665	-0.004	-0.004	0.000	0.000	0.000	0.000
278	X	275	CYS	0	-0.041	-0.022	32.934	0.002	0.002	0.000	0.000	0.000	0.000
279	X	276	MET	0	-0.026	0.007	31.863	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	277	LEU	0	-0.020	-0.021	34.217	-0.002	-0.002	0.000	0.000	0.000	0.000
281	X	278	CYS	0	0.002	0.013	30.423	0.002	0.002	0.000	0.000	0.000	0.000
282	X	279	THR	0	0.049	0.005	28.858	-0.002	-0.002	0.000	0.000	0.000	0.000
283	X	280	SER	0	0.008	-0.057	30.725	0.005	0.005	0.000	0.000	0.000	0.000
284	X	281	ARG	1	0.774	0.878	24.613	0.032	0.032	0.000	0.000	0.000	0.000
285	X	282	ALA	0	0.011	0.009	26.559	0.005	0.005	0.000	0.000	0.000	0.000
286	X	283	ILE	0	0.037	0.023	28.004	0.007	0.007	0.000	0.000	0.000	0.000
287	X	284	SER	0	-0.014	-0.019	27.231	0.004	0.004	0.000	0.000	0.000	0.000
288	X	285	ALA	0	-0.017	-0.011	24.394	0.004	0.004	0.000	0.000	0.000	0.000
289	X	286	ALA	0	0.034	0.006	25.920	0.010	0.010	0.000	0.000	0.000	0.000
290	X	287	LEU	0	-0.003	0.005	28.765	0.004	0.004	0.000	0.000	0.000	0.000
291	X	288	PRO	0	-0.005	-0.003	26.016	0.001	0.001	0.000	0.000	0.000	0.000
292	X	289	LEU	0	0.023	0.001	29.023	0.003	0.003	0.000	0.000	0.000	0.000
293	X	290	VAL	0	0.006	0.012	31.409	0.000	0.000	0.000	0.000	0.000	0.000
294	X	291	PRO	0	-0.019	-0.005	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
295	X	292	GLN	0	-0.084	-0.058	31.121	0.001	0.001	0.000	0.000	0.000	0.000
296	X	293	VAL	0	-0.054	-0.018	35.165	0.002	0.002	0.000	0.000	0.000	0.000
297	X	294	SER	0	-0.030	-0.007	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
298	X	295	PHE	0	0.011	-0.004	40.438	-0.003	-0.003	0.000	0.000	0.000	0.000
299	X	296	ALA	0	0.036	0.018	37.566	0.003	0.003	0.000	0.000	0.000	0.000
300	X	297	ASP	-1	-0.856	-0.905	37.907	0.016	0.016	0.000	0.000	0.000	0.000
301	X	298	LEU	0	0.007	-0.028	33.471	0.002	0.002	0.000	0.000	0.000	0.000
302	X	299	ASP	-1	-0.812	-0.898	36.081	0.007	0.007	0.000	0.000	0.000	0.000
303	X	300	GLY	0	0.033	0.014	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
304	X	301	PRO	0	0.013	-0.003	33.568	-0.001	-0.001	0.000	0.000	0.000	0.000
305	X	302	THR	0	-0.052	-0.016	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
306	X	303	TRP	0	-0.067	-0.041	39.046	-0.001	-0.001	0.000	0.000	0.000	0.000
307	X	304	LEU	0	-0.038	-0.034	34.157	0.000	0.000	0.000	0.000	0.000	0.000
308	X	305	ALA	0	-0.056	-0.017	38.777	-0.001	-0.001	0.000	0.000	0.000	0.000
309	X	306	VAL	0	-0.045	-0.025	36.503	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	307	ASP	-1	-0.688	-0.809	33.106	-0.012	-0.012	0.000	0.000	0.000	0.000
311	X	308	VAL	0	-0.066	-0.053	28.953	-0.003	-0.003	0.000	0.000	0.000	0.000
312	X	309	GLU	-1	-0.960	-0.959	31.054	-0.041	-0.041	0.000	0.000	0.000	0.000
313	X	310	PRO	0	-0.074	-0.048	29.499	-0.005	-0.005	0.000	0.000	0.000	0.000
314	X	311	ALA	0	0.039	0.015	31.383	0.001	0.001	0.000	0.000	0.000	0.000
315	X	312	LEU	0	-0.030	-0.025	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
316	X	313	GLN	0	-0.030	-0.014	34.801	0.000	0.000	0.000	0.000	0.000	0.000
317	X	314	PHE	0	0.055	0.029	35.768	0.003	0.003	0.000	0.000	0.000	0.000
318	X	315	THR	0	0.004	0.016	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
319	X	316	THR	0	-0.033	-0.028	44.218	0.001	0.001	0.000	0.000	0.000	0.000
320	X	317	GLY	0	0.010	-0.001	44.935	0.000	0.000	0.000	0.000	0.000	0.000
321	X	318	GLU	-1	-0.977	-0.979	42.709	0.004	0.004	0.000	0.000	0.000	0.000
322	X	319	LEU	0	0.001	0.008	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
323	X	320	HIS	0	-0.022	-0.031	39.235	0.002	0.002	0.000	0.000	0.000	0.000
324	X	321	LEU	0	-0.042	-0.017	33.603	-0.002	-0.002	0.000	0.000	0.000	0.000

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