FMO DATABASE

FMODB ID: 7M2MK

Calculation Name: 4QHR-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: 4QHR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

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	356
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5594814.581946
FMO2-HF: Nuclear repulsion	5452671.838452
FMO2-HF: Total energy	-142142.743494
FMO2-MP2: Total energy	-142548.992814

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.
-11.26	-6.321	4.108	-2.931	-6.115	-0.013

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 : 0.013 / q_NPA : 0.012

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	GLN	0	0.036	0.028	2.656	-8.319	-4.014	3.683	-2.752	-5.236	-0.012
4	A	4	ALA	0	0.027	0.017	3.830	1.463	1.690	0.001	-0.013	-0.215	0.000
5	A	5	THR	0	-0.026	0.003	5.312	-0.488	-0.488	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.031	0.011	7.111	0.226	0.226	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.044	-0.024	9.168	0.122	0.122	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.006	-0.001	12.527	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.817	-0.898	15.592	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.866	0.918	15.330	0.078	0.078	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.042	0.034	19.744	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.022	-0.011	21.991	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.012	0.016	20.557	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.005	0.007	24.270	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.119	-0.094	26.723	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.008	-0.013	25.059	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.024	0.023	28.427	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.051	-0.032	30.247	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.806	0.879	31.308	0.132	0.132	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.028	0.015	31.852	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.970	0.986	34.477	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.042	-0.024	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	0.005	35.807	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.014	-0.011	38.292	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.025	-0.002	40.206	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.073	-0.035	41.542	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.013	-0.014	40.817	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.841	0.920	38.914	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.003	-0.019	32.990	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.014	-0.011	33.233	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.013	-0.012	28.586	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.039	-0.004	29.121	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.014	-0.010	24.672	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	LLP	-2	-1.459	-1.552	24.506	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.019	-0.009	23.084	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.041	0.014	16.511	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.020	0.014	19.610	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.025	-0.051	20.787	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.003	0.003	18.124	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.079	-0.054	16.108	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.023	0.013	15.876	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.039	0.016	17.021	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.952	0.982	12.009	0.073	0.073	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.909	-0.946	14.695	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.012	-0.016	17.909	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.016	0.015	21.046	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.024	-0.002	21.898	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.067	-0.024	21.969	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.019	0.010	24.041	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.011	0.016	26.905	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.017	0.001	28.766	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.022	-0.005	29.944	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.850	-0.908	32.536	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.035	-0.015	33.915	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.013	0.011	27.812	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.029	0.009	30.101	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.014	-0.016	27.594	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.028	0.009	29.020	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.048	-0.018	28.763	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.079	0.039	30.413	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.011	0.011	24.649	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.733	-0.889	25.022	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.024	0.015	26.729	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.013	-0.020	28.550	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.909	-0.950	20.706	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.041	-0.028	24.653	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.748	0.857	26.446	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.981	-0.977	24.032	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.081	-0.048	20.112	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.014	0.000	24.073	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.069	-0.027	23.709	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.901	-0.951	28.799	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.012	-0.006	30.243	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.019	0.014	33.329	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.024	0.014	30.914	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.002	0.003	33.580	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.027	0.010	32.790	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.021	-0.006	32.607	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.783	-0.864	33.468	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.040	-0.012	36.436	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.030	-0.008	36.395	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.019	-0.024	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.048	-0.049	38.205	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.764	-0.857	39.991	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.872	-0.916	38.529	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.759	-0.894	34.721	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.023	-0.003	37.873	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.014	-0.016	40.641	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.016	0.019	34.289	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.025	0.008	36.529	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.027	-0.009	37.515	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.939	-0.955	37.382	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.033	-0.023	32.869	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.871	0.929	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.004	-0.005	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.762	-0.852	36.457	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.015	-0.001	37.573	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.043	-0.019	38.283	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.043	-0.009	40.198	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.040	-0.026	38.847	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.015	0.010	42.072	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.008	-0.020	45.827	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.041	0.027	43.963	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.010	-0.019	39.632	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.022	0.014	44.681	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.861	-0.923	47.834	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.034	-0.022	41.449	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.013	0.008	44.282	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.022	-0.017	46.643	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.743	0.859	48.008	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.030	-0.027	45.834	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.815	0.898	47.730	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.002	-0.009	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.014	46.125	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.020	-0.022	41.652	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.007	0.001	45.250	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.038	-0.010	47.804	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.031	-0.009	40.919	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.028	-0.011	43.209	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.071	-0.006	39.929	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.832	0.902	40.498	0.038	0.038	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.000	0.023	42.776	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.035	-0.039	39.060	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.026	0.006	42.658	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.832	0.900	39.951	0.078	0.078	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.057	0.026	43.656	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.099	-0.048	44.371	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.059	0.008	45.813	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.003	-0.004	46.469	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.001	0.008	38.446	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.051	-0.028	42.167	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.795	0.887	34.256	0.113	0.113	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.031	0.011	37.040	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.017	-0.001	41.587	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.020	0.018	44.537	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.958	0.980	48.209	0.056	0.056	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.823	-0.888	50.329	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.019	0.005	53.172	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.888	-0.969	52.224	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.012	-0.016	47.821	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.030	0.021	51.644	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.789	-0.884	54.704	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.009	0.024	49.440	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.022	0.003	49.491	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.788	0.880	52.456	0.034	0.034	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.009	-0.012	54.452	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.003	-0.003	48.653	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.846	0.907	52.613	0.033	0.033	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.080	-0.037	54.529	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.832	-0.900	53.488	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.009	0.006	53.670	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.021	-0.014	47.080	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.013	0.010	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.047	-0.027	46.861	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.026	-0.009	42.713	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.001	0.018	45.270	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.028	0.007	41.076	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.010	0.036	42.315	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.050	0.011	34.774	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.001	0.006	39.501	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.003	-0.018	38.691	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.029	-0.015	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.064	0.037	38.082	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.857	-0.924	35.325	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.026	-0.010	36.969	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.874	-0.924	40.056	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.045	0.012	42.693	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	0.002	45.636	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.002	0.005	43.887	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.006	-0.008	42.270	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.762	-0.887	45.608	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.066	-0.023	49.064	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.027	-0.036	42.809	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.847	0.942	47.155	0.081	0.081	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.019	-0.028	48.315	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.024	0.015	50.103	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.001	-0.025	45.014	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.005	0.001	49.316	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.011	-0.001	52.059	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.004	-0.001	50.647	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.806	0.894	49.160	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.956	-0.977	52.216	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.064	-0.040	55.915	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.060	-0.025	52.973	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.759	-0.849	53.155	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.081	-0.038	54.459	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.059	-0.027	49.175	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.042	0.036	45.440	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.021	-0.022	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.019	-0.020	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.055	-0.028	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.016	0.021	39.044	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.028	0.005	33.651	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.031	-0.082	31.335	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.033	-0.009	33.729	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.022	0.008	36.046	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.041	-0.013	34.754	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.015	-0.015	32.911	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.783	0.897	38.421	0.118	0.118	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.014	-0.013	41.573	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.063	0.033	42.978	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.893	-0.961	44.013	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.027	-0.026	44.341	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.009	-0.010	41.185	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.026	-0.006	42.620	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.793	-0.882	44.050	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.008	-0.009	38.848	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.023	0.045	36.406	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.805	0.872	34.487	0.095	0.095	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.035	0.021	31.078	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.051	0.002	28.376	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.034	-0.025	25.125	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.001	0.014	26.596	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.018	-0.007	26.284	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.002	-0.026	21.561	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.011	0.014	22.602	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.029	-0.026	23.745	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.005	-0.011	25.700	0.027	0.027	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.024	-0.005	29.204	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.039	-0.024	31.963	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.012	0.003	32.714	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.866	-0.925	33.917	-0.160	-0.160	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.797	0.904	33.777	0.163	0.163	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.017	-0.027	29.174	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.037	0.001	25.697	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.028	0.007	26.248	0.024	0.024	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.880	-0.904	30.757	-0.173	-0.173	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.005	0.006	31.432	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.832	-0.876	31.344	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.001	0.019	27.952	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.855	0.922	24.571	0.148	0.148	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.004	0.007	20.977	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.008	0.025	18.717	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.002	0.033	15.234	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.047	-0.033	13.935	0.030	0.030	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.012	0.001	10.138	-0.082	-0.082	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.014	-0.031	9.431	0.020	0.020	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.030	0.021	7.972	-0.271	-0.271	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.847	-0.935	6.575	-2.975	-2.975	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.004	0.001	9.615	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.023	-0.017	7.604	-0.167	-0.167	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.022	-0.016	10.113	0.148	0.148	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.009	-0.012	13.393	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.021	-0.010	16.864	0.051	0.051	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.827	0.904	20.197	0.307	0.307	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.045	-0.014	23.818	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.827	-0.931	26.435	-0.230	-0.230	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.027	-0.010	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.002	0.003	32.757	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.855	-0.915	26.855	-0.296	-0.296	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.071	-0.047	28.560	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.019	0.008	22.702	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.014	0.012	22.124	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.004	-0.012	18.476	0.058	0.058	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.022	-0.021	23.936	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.013	-0.001	26.793	0.011	0.011	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.012	27.479	0.013	0.013	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.020	0.003	27.143	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.016	0.002	29.014	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.051	0.037	28.674	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.003	-0.005	30.559	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.024	-0.023	31.252	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.008	0.017	30.349	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.068	-0.018	26.180	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.842	-0.912	22.666	-0.372	-0.372	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.004	0.009	19.785	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.003	-0.002	16.188	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.020	-0.012	13.682	0.037	0.037	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.025	0.003	11.854	-0.155	-0.155	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.021	-0.020	7.407	0.350	0.350	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.012	-0.019	8.932	-0.273	-0.273	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.029	0.015	11.479	0.147	0.147	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.002	-0.005	14.460	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.021	-0.007	14.264	0.068	0.068	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.741	-0.812	9.507	-1.685	-1.685	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.053	0.035	12.468	0.024	0.024	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.002	0.017	14.534	0.055	0.055	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.048	0.025	16.390	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.940	0.974	20.237	0.355	0.355	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.052	-0.028	21.653	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.023	-0.017	20.281	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.007	0.008	26.950	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.778	0.874	28.973	0.276	0.276	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.023	-0.009	26.798	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.091	0.052	20.371	0.030	0.030	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.022	-0.017	22.330	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.021	0.031	16.696	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.005	0.002	18.031	0.057	0.057	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.029	0.006	16.460	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.785	-0.886	18.306	-0.370	-0.370	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.001	0.010	20.244	0.053	0.053	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.767	0.880	22.177	0.426	0.426	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.006	-0.006	21.945	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	294	CYS	0	-0.025	0.009	20.408	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.022	0.018	21.737	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.020	19.638	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.026	-0.005	22.103	0.053	0.053	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.027	0.013	22.775	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.839	0.911	23.020	0.356	0.356	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.010	0.033	17.483	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.050	-0.043	16.680	0.054	0.054	0.000	0.000	0.000	0.000
302	A	302	MET	0	0.029	0.007	14.952	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.836	-0.908	11.609	-0.928	-0.928	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.018	0.014	11.962	-0.286	-0.286	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.031	0.038	14.269	0.186	0.186	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.028	0.013	16.435	-0.084	-0.084	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.002	0.000	16.922	0.031	0.031	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.782	-0.865	20.517	-0.419	-0.419	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.006	-0.027	18.875	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.001	-0.016	22.344	0.019	0.019	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.065	-0.023	25.602	0.028	0.028	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.030	-0.036	20.712	0.030	0.030	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.028	0.002	21.649	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.010	0.004	16.861	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.906	0.946	14.509	0.591	0.591	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.028	0.018	10.381	-0.080	-0.080	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.022	0.014	8.688	0.110	0.110	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.052	-0.024	9.576	0.141	0.141	0.000	0.000	0.000	0.000
319	A	319	GLN	0	0.015	0.014	8.655	0.049	0.049	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.001	-0.006	11.676	0.232	0.232	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.759	-0.861	12.589	-0.692	-0.692	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.066	-0.034	11.520	0.078	0.078	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.049	-0.020	15.465	0.058	0.058	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.017	0.008	16.228	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.041	-0.014	18.419	0.067	0.067	0.000	0.000	0.000	0.000
326	A	326	HIS	1	0.770	0.861	18.533	0.493	0.493	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.862	0.941	19.556	0.467	0.467	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.037	0.036	20.475	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.036	0.004	20.198	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.763	-0.896	21.710	-0.295	-0.295	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.845	-0.921	24.354	-0.334	-0.334	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.078	-0.033	19.914	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.002	0.007	23.160	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.767	-0.853	24.956	-0.248	-0.248	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.008	0.002	25.378	0.012	0.012	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.064	-0.062	23.843	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.023	-0.012	25.982	0.010	0.010	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.073	-0.051	25.377	0.023	0.023	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.042	0.015	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.050	0.011	23.893	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	341	TYR	0	-0.015	-0.057	23.115	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.825	-0.868	23.472	-0.308	-0.308	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.043	-0.030	19.859	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.039	-0.013	18.524	-0.055	-0.055	0.000	0.000	0.000	0.000
345	A	345	CYS	0	0.006	0.014	18.134	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.821	0.905	19.192	0.352	0.352	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.036	0.002	13.284	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.004	-0.022	12.659	0.033	0.033	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.040	0.003	11.793	-0.081	-0.081	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.729	0.837	7.512	1.199	1.199	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.002	0.004	6.800	-0.379	-0.379	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.037	0.023	2.461	0.029	0.436	0.424	-0.166	-0.664	-0.001
353	A	353	ARG	1	0.852	0.915	5.888	0.855	0.855	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.037	-0.023	8.153	0.103	0.103	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.057	0.035	10.416	-0.050	-0.050	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.081	-0.063	13.561	0.077	0.077	0.000	0.000	0.000	0.000

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