FMO DATABASE

FMODB ID: 6NMVZ

Calculation Name: 5JJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 5JJC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4933043.204987
FMO2-HF: Nuclear repulsion	4809492.112099
FMO2-HF: Total energy	-123551.092888
FMO2-MP2: Total energy	-123916.22597

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:1:MET)

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

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.
-2.82	-0.511	-0.02	-1.241	-1.048	0.006

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.003

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	3	ASN	0	-0.001	0.000	3.875	-0.970	1.339	-0.020	-1.241	-1.048	0.006
4	A	4	SER	0	-0.072	-0.045	6.970	0.721	0.721	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.060	0.018	8.238	-0.257	-0.257	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.023	0.015	10.581	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.838	-0.905	7.361	-2.368	-2.368	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.069	-0.046	7.032	-0.143	-0.143	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.050	-0.020	9.438	0.252	0.252	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	0.008	12.871	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.036	-0.034	11.374	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	0.003	13.500	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.040	0.020	14.678	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.002	-0.002	17.179	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.004	-0.003	20.353	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.794	0.873	22.844	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.008	26.261	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.011	-0.023	28.946	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.819	0.891	31.426	0.043	0.043	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.020	-0.021	32.263	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.004	0.003	31.206	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.798	-0.901	33.547	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.097	-0.032	36.712	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.054	-0.050	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.017	0.026	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.081	-0.008	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.779	-0.859	29.194	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.017	-0.005	29.934	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.025	-0.033	23.886	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.007	-0.013	25.108	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.788	0.888	17.651	0.408	0.408	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.055	0.025	18.304	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.733	-0.832	18.126	-0.483	-0.483	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.039	-0.015	18.756	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.038	-0.026	14.632	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.010	-0.006	13.997	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.001	0.012	12.623	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.017	0.003	14.562	0.065	0.065	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.056	-0.030	17.533	0.086	0.086	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.039	-0.039	19.218	0.057	0.057	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.060	0.039	19.785	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	LLP	0	0.107	0.205	21.674	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.776	-0.872	17.147	-0.512	-0.512	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.782	0.831	17.169	0.477	0.477	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.022	0.016	19.371	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.025	-0.019	20.751	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.036	0.018	15.258	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.020	-0.042	18.482	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.050	-0.020	21.570	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.009	0.004	21.356	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.913	0.935	14.882	0.802	0.802	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.824	-0.878	21.600	-0.317	-0.317	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.002	-0.002	25.147	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.785	-0.855	20.374	-0.553	-0.553	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.875	0.924	22.273	0.443	0.443	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.808	0.894	25.329	0.302	0.302	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.016	0.018	27.454	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.040	-0.019	28.643	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.047	-0.017	25.346	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.931	25.348	0.243	0.243	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.041	0.008	22.249	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.007	0.007	24.674	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.008	0.006	27.038	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.038	-0.016	27.227	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.025	0.010	24.049	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.008	-0.005	28.211	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.775	-0.897	29.111	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.008	0.018	31.551	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.082	-0.079	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.034	0.006	31.888	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.059	0.020	29.234	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.038	24.867	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.019	-0.003	24.233	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.052	0.031	24.854	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.011	0.007	21.503	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.036	0.023	20.210	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.018	-0.023	20.450	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.013	-0.028	22.238	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.004	0.013	16.386	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.004	-0.013	17.181	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.005	0.001	18.404	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.841	0.916	18.540	0.311	0.311	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.042	-0.016	14.278	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.047	-0.019	15.531	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.002	0.021	18.274	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.099	-0.072	21.170	0.057	0.057	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.780	0.857	23.679	0.213	0.213	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.007	0.006	24.770	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.008	0.027	27.643	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.030	-0.012	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.021	0.012	31.380	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.002	-0.008	31.558	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.009	-0.010	35.026	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.854	-0.934	37.134	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.009	-0.003	39.131	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.003	0.008	33.599	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.010	-0.024	31.097	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.008	-0.003	32.624	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.738	-0.843	29.116	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.805	0.906	27.841	0.163	0.163	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.808	0.899	28.638	0.107	0.107	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.806	-0.888	29.911	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.006	0.000	24.695	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.026	-0.008	25.191	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.888	26.811	0.130	0.130	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.011	-0.003	24.357	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.037	-0.009	20.127	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.016	0.008	23.414	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.028	-0.013	26.044	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.875	-0.933	27.634	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.062	-0.033	30.565	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.005	-0.005	32.530	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.790	-0.886	35.797	-0.130	-0.130	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.023	-0.013	37.734	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.044	0.028	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.026	0.000	41.547	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.035	0.014	42.385	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.047	0.029	42.722	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.081	0.027	38.919	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	1.014	1.004	43.124	0.099	0.099	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.017	0.021	45.955	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.030	-0.005	44.919	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.025	0.018	43.745	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.019	0.001	39.668	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.088	0.033	36.660	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.002	0.019	35.312	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.874	0.941	37.076	0.114	0.114	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.014	0.003	39.693	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.000	-0.012	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.057	0.021	36.351	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.850	0.901	37.553	0.123	0.123	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.010	0.017	35.643	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.022	0.006	34.504	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.890	-0.931	35.964	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.030	-0.017	39.084	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.045	0.015	34.147	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.007	0.001	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.768	0.876	36.944	0.139	0.139	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.014	-0.019	37.769	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.838	-0.875	32.524	-0.202	-0.202	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.011	0.015	33.991	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.028	-0.011	28.834	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.031	0.009	29.350	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.013	0.003	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.013	0.000	27.454	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.030	-0.005	30.958	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.011	-0.005	27.862	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.019	-0.001	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.079	0.051	28.669	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.006	29.851	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.764	-0.847	33.096	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.019	0.021	28.599	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.016	0.002	29.624	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.025	0.021	25.390	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.069	-0.046	24.970	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.871	0.919	25.221	0.189	0.189	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.088	-0.049	24.199	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.048	0.028	20.973	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.021	0.028	21.276	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.015	0.028	23.457	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.805	-0.876	20.792	-0.430	-0.430	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.049	-0.026	17.175	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.018	-0.033	19.175	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.038	0.025	20.866	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.002	0.007	19.905	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.759	-0.837	16.180	-0.587	-0.587	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.002	0.007	18.930	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.013	-0.001	22.186	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.793	0.858	14.289	0.523	0.523	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.845	-0.897	17.522	-0.342	-0.342	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.045	-0.035	20.314	0.031	0.031	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.060	-0.032	22.147	0.030	0.030	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.866	-0.939	24.179	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.064	-0.029	26.792	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.042	-0.018	27.015	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.797	-0.892	29.229	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.005	-0.020	31.598	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.017	-0.009	26.104	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.011	0.016	30.217	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.020	0.012	29.079	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.052	0.040	31.107	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.010	-0.006	31.514	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.064	-0.036	31.914	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.061	-0.093	29.506	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.055	0.002	31.280	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.002	0.010	27.982	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.019	-0.059	24.944	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.005	0.006	26.900	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.022	0.012	29.984	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.002	-0.005	27.331	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.002	-0.018	25.222	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.005	-0.008	26.739	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.028	-0.006	29.674	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.031	0.020	26.269	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.018	-0.005	25.699	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.809	0.897	28.275	0.144	0.144	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.929	-0.972	28.170	-0.226	-0.226	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.824	0.928	22.896	0.242	0.242	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.050	0.017	29.392	0.017	0.017	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.038	0.030	32.495	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.113	-0.069	35.310	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.031	0.034	29.724	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.811	0.901	34.046	0.101	0.101	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.003	-0.001	31.520	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.009	0.000	34.177	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.023	-0.003	34.319	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.007	-0.002	34.295	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.788	-0.917	35.720	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.014	0.002	36.594	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.051	0.016	39.211	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.022	-0.001	41.659	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.057	-0.010	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.009	-0.004	41.452	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.018	-0.003	37.383	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.058	0.041	41.292	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.018	0.034	42.501	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.004	0.018	42.536	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.006	-0.029	38.733	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.060	-0.039	43.830	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.077	-0.049	46.794	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.004	0.015	47.944	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.943	-0.976	48.920	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.056	-0.023	43.181	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.815	0.912	46.761	0.070	0.070	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.008	-0.003	45.227	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.885	-0.939	46.545	-0.066	-0.066	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.002	0.001	46.258	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.860	-0.940	43.427	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.037	-0.033	38.931	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.037	-0.020	37.732	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.071	-0.034	34.411	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.752	-0.873	32.143	-0.145	-0.145	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.088	-0.046	30.398	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.036	-0.031	31.381	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.044	0.033	33.864	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.055	-0.019	35.732	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.068	0.015	38.087	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.652	0.799	37.833	0.158	0.158	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.092	0.054	39.297	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.014	-0.025	34.515	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.057	0.022	34.961	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.039	-0.045	30.053	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.010	0.008	32.878	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.931	-0.960	35.589	-0.132	-0.132	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.005	0.011	36.512	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.001	0.002	34.060	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.020	-0.025	36.935	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.071	0.000	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.772	-0.868	37.210	-0.113	-0.113	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.027	0.017	38.740	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.001	-0.039	39.114	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.076	-0.071	37.587	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.015	0.009	39.596	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.044	-0.023	37.264	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.012	0.007	40.564	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.716	-0.853	39.369	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.006	-0.013	39.480	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.803	-0.867	39.306	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.012	0.004	35.646	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.027	-0.025	35.550	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.943	-0.957	36.935	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.028	0.011	33.410	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.029	-0.014	30.732	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.032	-0.034	32.712	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.055	0.033	34.615	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.003	0.002	27.973	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.066	-0.020	30.031	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.919	-0.982	31.278	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.813	-0.894	33.325	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.825	-0.883	28.677	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.004	0.023	27.304	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.032	23.208	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	CYS	0	0.003	0.022	26.482	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.002	-0.007	24.405	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.054	0.005	27.158	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.029	0.000	29.032	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.009	-0.040	29.088	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.052	0.019	27.473	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.048	0.033	29.558	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.040	-0.024	33.026	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.006	-0.020	28.078	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.039	0.028	28.819	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.019	0.018	32.382	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.002	-0.012	35.306	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.008	-0.005	31.762	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.011	0.003	33.809	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.748	0.855	36.492	0.087	0.087	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.057	0.028	34.004	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.006	-0.006	35.290	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.925	0.964	37.098	0.063	0.063	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.873	-0.901	40.683	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.060	-0.029	36.107	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.011	0.004	40.148	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.007	-0.009	39.055	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.026	-0.018	37.046	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	HIS	1	0.834	0.907	34.670	0.069	0.069	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.023	0.025	28.052	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.034	-0.021	30.563	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.014	0.006	24.685	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.008	-0.020	26.852	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.029	-0.014	23.289	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.028	0.032	23.009	0.021	0.021	0.000	0.000	0.000	0.000
303	A	303	CYS	0	-0.022	0.009	22.895	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.706	-0.842	22.941	-0.227	-0.227	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.048	0.041	18.252	0.031	0.031	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.008	-0.013	24.815	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.034	-0.010	24.177	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.816	0.914	21.663	0.267	0.267	0.000	0.000	0.000	0.000
309	A	309	TYR	0	-0.036	-0.036	27.990	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	GLN	0	0.042	0.031	31.249	0.009	0.009	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.073	-0.071	33.027	0.009	0.009	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.787	0.883	35.458	0.120	0.120	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.016	0.004	31.999	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.029	0.019	31.118	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ASN	0	0.006	0.014	35.846	0.011	0.011	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.058	0.009	38.839	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.024	-0.004	42.045	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.005	-0.002	39.835	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.009	0.000	38.483	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.933	0.963	42.632	0.040	0.040	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.006	0.009	46.062	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.821	0.901	43.004	0.079	0.079	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.052	-0.015	45.838	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.028	-0.008	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.006	0.001	41.032	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.018	-0.021	40.947	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.006	0.013	36.810	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.972	0.988	38.898	0.035	0.035	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.034	0.018	33.648	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.021	0.007	36.378	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-1.045	-1.014	40.161	-0.015	-0.015	0.000	0.000	0.000	0.000

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