FMO DATABASE

FMODB ID: 9MMV2

Calculation Name: 5VPR-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: 5VPR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

Base Structure: X-ray

Registration Date: 2023-09-27

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	370
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6145096.793648
FMO2-HF: Nuclear repulsion	5998976.738733
FMO2-HF: Total energy	-146120.054915
FMO2-MP2: Total energy	-146544.392238

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.
-3.871	-2.048	-0.013	-0.676	-1.135	0.001

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 : -0.021 / q_NPA : -0.028

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	ASP	-1	-0.811	-0.895	3.859	-0.318	1.255	-0.012	-0.637	-0.924	0.001
4	A	4	ILE	0	0.009	0.001	5.887	-0.183	-0.183	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.019	-0.003	9.373	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.779	-0.873	7.057	-1.976	-1.976	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.002	0.029	7.159	0.150	0.150	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.856	0.895	10.205	0.363	0.363	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.075	-0.035	11.956	0.073	0.073	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.049	-0.027	9.021	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.023	-0.005	12.924	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.018	0.012	17.225	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.009	0.002	20.232	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.021	-0.014	16.799	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.058	-0.025	19.546	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.895	-0.929	22.807	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.751	0.850	26.031	0.095	0.095	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.036	0.020	28.883	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.051	-0.040	31.278	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.010	0.003	33.258	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.815	0.913	29.533	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.780	-0.882	24.290	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.011	0.007	24.240	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.018	0.012	22.844	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.060	-0.045	21.895	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.045	0.017	21.413	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.735	-0.855	24.203	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.005	0.007	20.747	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.032	0.022	23.068	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.086	-0.038	25.128	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.018	-0.029	24.910	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.032	0.030	19.497	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.012	-0.007	19.353	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.828	0.910	18.998	0.284	0.284	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.022	0.041	14.323	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.865	0.875	15.157	0.441	0.441	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.019	0.033	11.624	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.002	0.003	16.048	0.036	0.036	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.030	-0.016	18.324	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.795	-0.879	17.778	-0.369	-0.369	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.015	0.025	18.986	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.022	-0.012	20.884	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.057	-0.034	23.812	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.011	-0.029	22.022	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.001	-0.009	24.777	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.035	-0.044	26.455	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.910	-0.931	27.446	-0.175	-0.175	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.061	-0.019	26.240	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.016	-0.023	24.370	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.010	0.012	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.017	-0.010	31.657	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.012	-0.006	33.038	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.089	0.058	30.415	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.019	-0.035	30.841	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.792	0.890	35.254	0.134	0.134	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.006	0.011	37.526	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.036	0.008	37.613	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.007	0.020	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.066	0.009	32.620	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.069	0.043	31.947	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.034	-0.019	32.034	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.044	-0.015	32.416	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.064	0.033	26.979	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.014	27.617	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.044	-0.046	28.216	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.948	-0.967	25.276	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.002	0.000	22.561	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.018	0.014	23.344	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.778	-0.871	25.050	-0.215	-0.215	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.820	-0.912	19.382	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.018	0.012	20.308	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.715	0.803	21.177	0.185	0.185	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.866	0.920	21.725	0.230	0.230	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.739	0.898	15.676	0.515	0.515	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.046	0.020	18.041	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.070	-0.039	20.248	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.850	0.897	16.578	0.431	0.431	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.010	0.015	14.533	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.018	-0.006	17.134	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.017	-0.014	19.086	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.026	0.023	20.617	0.033	0.033	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.896	0.962	23.724	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.025	-0.020	26.150	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.763	-0.876	25.450	-0.210	-0.210	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.015	-0.019	26.593	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.766	-0.881	28.070	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.025	-0.015	24.262	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.017	0.005	27.566	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.005	-0.007	24.194	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.096	-0.061	28.837	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.847	0.908	29.470	0.153	0.153	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.074	0.041	28.863	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.008	-0.015	28.140	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.008	-0.042	30.266	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.841	-0.928	32.836	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.029	0.027	32.082	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.007	0.005	33.095	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.049	-0.043	35.425	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.011	0.008	34.854	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.035	0.021	35.273	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.001	0.004	38.182	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.026	-0.018	40.839	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.008	0.021	40.264	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.034	0.024	40.655	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.025	-0.029	43.323	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.852	-0.922	46.858	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.025	-0.008	43.074	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.031	0.011	44.564	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.797	0.868	48.371	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.879	0.915	52.048	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.808	-0.892	53.827	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.784	-0.855	48.389	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.855	-0.925	47.031	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.002	0.005	42.118	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.007	0.006	40.269	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.024	0.014	38.642	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.007	-0.021	34.902	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.042	0.000	36.643	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.037	-0.022	36.667	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.734	-0.821	34.840	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.013	-0.018	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.092	-0.047	32.162	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.033	0.027	34.774	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.037	-0.025	34.122	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.028	0.015	37.793	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.002	0.010	40.655	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.013	0.007	38.859	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.046	0.015	36.351	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.015	0.008	42.614	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	-0.005	45.223	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.036	-0.012	43.070	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.030	-0.003	46.052	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.041	-0.022	48.674	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.811	0.910	44.759	0.077	0.077	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.040	-0.031	49.375	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.001	-0.003	52.136	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.052	-0.003	48.345	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.811	0.890	49.955	0.045	0.045	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.043	0.008	43.279	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.810	0.905	44.883	0.047	0.047	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.010	0.000	40.886	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.008	0.000	37.162	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.001	0.005	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.038	-0.005	35.897	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.024	-0.017	36.355	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.887	-0.948	37.739	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.862	-0.894	33.895	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.028	-0.007	33.165	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.053	-0.048	31.333	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.004	0.002	33.595	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.020	0.011	35.717	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.005	-0.022	33.970	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.840	-0.914	37.681	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.025	0.001	40.437	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.008	-0.006	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.841	-0.898	41.192	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.898	-0.944	43.754	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.101	-0.064	43.176	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.070	-0.009	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.042	0.020	44.958	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.841	-0.935	46.612	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.853	0.925	48.693	0.039	0.039	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.011	0.010	43.070	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.844	0.920	44.073	0.055	0.055	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.032	-0.002	38.254	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.012	0.004	37.145	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.046	-0.036	35.404	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.031	-0.005	31.650	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.029	0.013	30.297	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.062	0.023	24.445	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.007	0.005	23.292	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.005	0.015	26.775	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.077	0.019	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.013	0.010	29.182	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.013	-0.002	29.234	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.044	0.027	25.182	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.034	-0.007	24.886	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.002	0.002	22.338	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.023	-0.020	25.748	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.024	0.020	27.660	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.026	-0.008	27.716	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.846	-0.921	25.971	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.921	-0.939	29.495	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.010	-0.011	32.173	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.032	0.015	30.133	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.848	0.913	31.261	0.054	0.054	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.798	0.881	35.526	0.040	0.040	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.001	-0.015	37.064	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.775	0.861	33.960	0.094	0.094	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.043	-0.010	38.804	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.800	0.893	41.094	0.041	0.041	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.051	-0.024	41.507	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.022	-0.017	41.876	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.025	0.001	40.482	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.005	-0.009	37.653	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.012	-0.003	32.737	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.017	-0.017	32.314	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.020	0.004	27.706	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.792	-0.882	29.364	-0.163	-0.163	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.078	0.023	25.428	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.020	-0.004	24.125	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.050	-0.010	23.473	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.007	0.000	21.841	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.050	0.017	19.777	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.029	-0.021	17.982	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.753	0.855	16.438	0.228	0.228	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.008	0.004	15.479	0.023	0.023	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.954	-0.967	13.261	-0.544	-0.544	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.040	-0.032	16.503	0.058	0.058	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.709	-0.818	19.105	-0.246	-0.246	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.025	-0.022	21.373	0.028	0.028	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.084	-0.047	23.605	0.039	0.039	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.069	-0.071	23.076	0.019	0.019	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.024	0.007	24.108	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.802	-0.894	26.953	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	216	CYS	0	0.019	0.031	27.935	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.748	-0.845	30.382	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.006	-0.015	31.236	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.032	0.010	23.531	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.011	0.003	27.793	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.001	-0.006	21.460	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.036	-0.028	25.152	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.041	0.002	22.043	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.042	-0.017	21.649	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	225	LLP	-1	-0.753	-0.768	22.913	-0.188	-0.188	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.041	0.002	17.364	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.037	0.006	15.637	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.064	0.039	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.004	-0.003	20.629	0.021	0.021	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.030	0.005	24.119	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.018	0.013	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.048	-0.018	24.761	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.011	0.007	26.061	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.027	0.012	23.428	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.022	-0.009	26.800	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.011	-0.016	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.023	-0.014	28.443	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.770	0.896	31.042	0.114	0.114	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.025	0.019	31.989	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.015	0.011	33.837	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.023	0.002	35.501	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	-0.005	32.228	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.928	-0.987	36.655	-0.105	-0.105	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.065	-0.033	39.319	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.009	0.014	37.659	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.049	-0.019	41.313	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	268	LEU	0	-0.049	-0.006	34.168	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	PRO	0	0.051	0.023	30.741	0.002	0.002	0.000	0.000	0.000	0.000
249	A	270	PHE	0	0.026	-0.019	32.740	0.005	0.005	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.819	0.922	36.017	0.103	0.103	0.000	0.000	0.000	0.000
251	A	272	PHE	0	0.002	-0.004	35.077	0.005	0.005	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.791	-0.856	30.634	-0.190	-0.190	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.006	0.008	35.339	0.002	0.002	0.000	0.000	0.000	0.000
254	A	275	GLY	0	0.005	0.008	37.461	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.010	-0.011	34.822	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	PRO	0	0.029	0.026	30.878	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	ASN	0	0.019	-0.005	28.642	0.003	0.003	0.000	0.000	0.000	0.000
258	A	279	ILE	0	-0.002	0.003	28.221	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.061	0.038	26.406	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.028	0.004	24.706	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	282	ASN	0	-0.012	-0.037	23.837	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	283	ILE	0	0.027	0.013	21.747	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	284	ALA	0	-0.025	0.007	20.409	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.001	-0.005	19.290	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	286	GLY	0	0.020	0.011	18.494	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	287	THR	0	-0.016	-0.015	15.769	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	288	ALA	0	-0.012	-0.009	14.749	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	289	VAL	0	-0.014	0.004	14.279	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	290	ASP	-1	-0.815	-0.898	12.109	-0.785	-0.785	0.000	0.000	0.000	0.000
270	A	291	PHE	0	-0.034	-0.035	10.237	-0.225	-0.225	0.000	0.000	0.000	0.000
271	A	292	MET	0	-0.033	-0.011	9.495	-0.226	-0.226	0.000	0.000	0.000	0.000
272	A	293	GLU	-1	-0.814	-0.913	9.172	-1.165	-1.165	0.000	0.000	0.000	0.000
273	A	294	LYS	1	0.704	0.854	5.539	1.919	1.919	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.050	-0.025	4.732	-1.152	-1.089	-0.001	-0.006	-0.057	0.000
275	A	296	GLY	0	0.043	0.036	6.047	-0.452	-0.452	0.000	0.000	0.000	0.000
276	A	297	ARG	1	0.845	0.896	7.526	0.944	0.944	0.000	0.000	0.000	0.000
277	A	298	SER	0	0.034	0.021	8.657	0.076	0.076	0.000	0.000	0.000	0.000
278	A	299	ASN	0	-0.016	-0.013	3.775	-0.498	-0.311	0.000	-0.033	-0.154	0.000
279	A	300	ILE	0	0.005	0.008	7.809	0.209	0.209	0.000	0.000	0.000	0.000
280	A	301	ALA	0	0.034	0.025	10.984	0.132	0.132	0.000	0.000	0.000	0.000
281	A	302	ALA	0	-0.025	-0.011	9.462	0.078	0.078	0.000	0.000	0.000	0.000
282	A	303	HIS	0	-0.029	-0.015	9.787	0.193	0.193	0.000	0.000	0.000	0.000
283	A	304	GLU	-1	-0.809	-0.904	11.625	-0.305	-0.305	0.000	0.000	0.000	0.000
284	A	305	HIS	0	-0.036	-0.008	14.632	0.042	0.042	0.000	0.000	0.000	0.000
285	A	306	ALA	0	0.029	0.010	13.517	0.010	0.010	0.000	0.000	0.000	0.000
286	A	307	LEU	0	-0.038	-0.020	15.034	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	308	LEU	0	-0.049	-0.016	17.354	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	309	GLU	-1	-0.839	-0.908	18.784	0.116	0.116	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.107	-0.076	18.788	0.006	0.006	0.000	0.000	0.000	0.000
290	A	311	ALA	0	0.028	-0.001	20.719	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	312	GLN	0	0.033	0.017	23.013	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	313	ARG	1	0.888	0.928	20.989	-0.142	-0.142	0.000	0.000	0.000	0.000
293	A	314	LYS	1	0.803	0.895	23.858	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	315	LEU	0	-0.022	-0.019	26.322	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	316	LEU	0	-0.012	-0.009	28.358	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-0.871	-0.906	27.686	0.076	0.076	0.000	0.000	0.000	0.000
297	A	318	ILE	0	-0.122	-0.045	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	319	GLU	-1	-0.849	-0.932	33.663	0.012	0.012	0.000	0.000	0.000	0.000
299	A	320	GLY	0	-0.004	-0.006	37.270	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	321	LEU	0	-0.075	-0.033	31.375	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	322	LYS	1	0.812	0.910	34.475	0.012	0.012	0.000	0.000	0.000	0.000
302	A	323	VAL	0	0.035	0.008	28.442	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	324	TYR	0	0.000	-0.012	31.823	0.003	0.003	0.000	0.000	0.000	0.000
304	A	325	GLY	0	0.072	0.030	30.652	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	326	GLU	-1	-0.969	-0.971	29.026	0.019	0.019	0.000	0.000	0.000	0.000
306	A	327	LYS	1	0.898	0.933	27.903	0.008	0.008	0.000	0.000	0.000	0.000
307	A	328	ALA	0	-0.024	-0.002	28.672	0.002	0.002	0.000	0.000	0.000	0.000
308	A	329	ASN	0	0.029	0.012	22.910	0.011	0.011	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.779	0.866	23.446	0.015	0.015	0.000	0.000	0.000	0.000
310	A	331	ALA	0	0.033	0.018	20.026	0.009	0.009	0.000	0.000	0.000	0.000
311	A	332	GLY	0	0.050	0.025	19.558	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	333	VAL	0	-0.029	-0.011	20.292	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	334	VAL	0	0.018	0.016	23.692	0.015	0.015	0.000	0.000	0.000	0.000
314	A	335	SER	0	0.014	-0.009	26.303	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	336	PHE	0	0.004	-0.001	28.888	0.009	0.009	0.000	0.000	0.000	0.000
316	A	337	ASN	0	0.040	0.008	32.442	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.040	0.030	35.574	0.005	0.005	0.000	0.000	0.000	0.000
318	A	339	SER	0	0.010	0.012	37.759	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	340	GLY	0	0.008	0.007	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	341	ILE	0	-0.021	-0.005	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	GLY	0	0.039	0.026	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	343	ILE	0	-0.003	0.002	42.014	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	344	ALA	0	0.044	0.027	36.841	0.000	0.000	0.000	0.000	0.000	0.000
324	A	345	SER	0	0.032	0.000	37.215	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.886	-0.950	38.235	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	347	VAL	0	0.005	-0.008	34.277	0.001	0.001	0.000	0.000	0.000	0.000
327	A	348	GLY	0	0.025	0.017	33.810	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	349	MET	0	-0.028	-0.005	34.408	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	350	ILE	0	0.007	0.003	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	351	LEU	0	0.002	0.000	30.081	0.001	0.001	0.000	0.000	0.000	0.000
331	A	352	ASP	-1	-0.747	-0.849	31.479	-0.082	-0.082	0.000	0.000	0.000	0.000
332	A	353	LYS	1	0.730	0.851	32.656	0.057	0.057	0.000	0.000	0.000	0.000
333	A	354	LEU	0	-0.065	-0.041	30.765	0.005	0.005	0.000	0.000	0.000	0.000
334	A	355	GLY	0	0.022	0.023	28.685	0.001	0.001	0.000	0.000	0.000	0.000
335	A	356	ILE	0	-0.045	-0.011	26.601	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	357	ALA	0	0.017	0.018	27.327	0.005	0.005	0.000	0.000	0.000	0.000
337	A	358	VAL	0	0.002	-0.009	27.192	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	359	ARG	1	0.862	0.933	29.303	0.120	0.120	0.000	0.000	0.000	0.000
339	A	360	THR	0	-0.012	0.007	31.607	0.008	0.008	0.000	0.000	0.000	0.000
340	A	376	GLY	0	0.042	0.029	39.038	0.000	0.000	0.000	0.000	0.000	0.000
341	A	377	THR	0	-0.099	-0.064	34.425	0.002	0.002	0.000	0.000	0.000	0.000
342	A	378	VAL	0	0.007	0.002	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	379	ARG	1	0.809	0.891	27.772	0.129	0.129	0.000	0.000	0.000	0.000
344	A	380	ALA	0	0.026	0.025	25.259	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	381	SER	0	-0.041	-0.034	23.208	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	382	PHE	0	0.022	0.014	18.035	0.001	0.001	0.000	0.000	0.000	0.000
347	A	383	ALA	0	0.012	0.007	17.125	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	384	VAL	0	0.024	0.007	10.622	0.037	0.037	0.000	0.000	0.000	0.000
349	A	385	TYR	0	0.041	-0.002	12.508	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	386	ASN	0	-0.046	-0.028	14.304	0.027	0.027	0.000	0.000	0.000	0.000
351	A	387	THR	0	-0.030	-0.052	14.336	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	388	PHE	0	0.053	0.012	12.598	0.003	0.003	0.000	0.000	0.000	0.000
353	A	389	GLU	-1	-0.800	-0.876	16.987	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	390	GLU	-1	-0.793	-0.872	19.034	-0.179	-0.179	0.000	0.000	0.000	0.000
355	A	391	ILE	0	0.002	0.026	18.843	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	392	ASP	-1	-0.812	-0.875	22.052	0.073	0.073	0.000	0.000	0.000	0.000
357	A	393	ILE	0	-0.034	-0.016	22.921	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	394	LEU	0	-0.013	-0.005	24.976	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	395	THR	0	-0.007	-0.012	25.610	0.001	0.001	0.000	0.000	0.000	0.000
360	A	396	GLU	-1	-0.827	-0.919	28.007	0.028	0.028	0.000	0.000	0.000	0.000
361	A	397	GLY	0	-0.002	0.001	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	398	VAL	0	0.002	-0.003	30.527	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	399	LYS	1	0.869	0.932	29.845	-0.032	-0.032	0.000	0.000	0.000	0.000
364	A	400	LYS	1	0.884	0.944	33.907	0.017	0.017	0.000	0.000	0.000	0.000
365	A	401	ALA	0	0.012	-0.001	35.163	0.000	0.000	0.000	0.000	0.000	0.000
366	A	402	GLN	0	0.004	-0.007	36.724	0.001	0.001	0.000	0.000	0.000	0.000
367	A	403	LYS	1	0.913	0.958	38.002	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	404	MET	0	-0.070	-0.029	38.975	0.000	0.000	0.000	0.000	0.000	0.000
369	A	405	LEU	0	0.002	-0.004	39.682	0.000	0.000	0.000	0.000	0.000	0.000
370	A	406	ALA	0	-0.072	-0.007	42.920	0.001	0.001	0.000	0.000	0.000	0.000

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