FMO DATABASE

FMODB ID: VQ261

Calculation Name: 3T32-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: 3T32

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	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	360
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6208454.739934
FMO2-HF: Nuclear repulsion	6062550.271079
FMO2-HF: Total energy	-145904.468855
FMO2-MP2: Total energy	-146327.453631

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
108.82	103.684	14.637	-4.259	-5.242	0

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.991 / q_NPA : -1.000

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	26	LEU	0	-0.045	-0.010	3.716	-0.098	1.612	0.004	-0.839	-0.875	0.001
4	A	27	ILE	0	0.002	0.010	4.562	-0.278	-0.137	-0.001	-0.013	-0.128	0.000
5	A	28	HIS	0	0.032	0.003	7.418	-3.031	-3.031	0.000	0.000	0.000	0.000
6	A	29	ALA	0	-0.001	0.009	11.146	-0.578	-0.578	0.000	0.000	0.000	0.000
7	A	30	TRP	0	-0.017	-0.025	12.934	-1.490	-1.490	0.000	0.000	0.000	0.000
8	A	31	ILE	0	-0.043	0.002	15.220	-1.027	-1.027	0.000	0.000	0.000	0.000
9	A	32	ALA	0	0.022	-0.003	17.217	-0.185	-0.185	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.934	-0.963	19.477	13.130	13.130	0.000	0.000	0.000	0.000
11	A	34	MET	0	-0.063	-0.014	18.597	0.720	0.720	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.925	-0.977	13.319	20.685	20.685	0.000	0.000	0.000	0.000
13	A	36	PHE	0	-0.028	-0.009	16.698	0.466	0.466	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.916	-0.967	19.447	14.206	14.206	0.000	0.000	0.000	0.000
15	A	38	VAL	0	-0.018	-0.005	21.377	-0.455	-0.455	0.000	0.000	0.000	0.000
16	A	39	PRO	0	0.014	0.018	24.861	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	40	GLN	0	0.063	0.025	27.679	0.110	0.110	0.000	0.000	0.000	0.000
18	A	41	PRO	0	0.018	-0.012	29.021	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.086	0.047	29.277	-0.266	-0.266	0.000	0.000	0.000	0.000
20	A	43	GLN	0	-0.037	-0.014	24.972	-0.353	-0.353	0.000	0.000	0.000	0.000
21	A	44	THR	0	-0.095	-0.046	30.117	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.027	0.014	33.352	-0.255	-0.255	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.006	-0.008	30.088	-0.264	-0.264	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.941	0.967	29.404	-10.570	-10.570	0.000	0.000	0.000	0.000
25	A	48	LYS	1	0.988	0.997	34.737	-7.818	-7.818	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.867	0.955	37.229	-7.902	-7.902	0.000	0.000	0.000	0.000
27	A	50	ILE	0	-0.022	-0.025	33.719	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	51	GLU	-1	-0.950	-0.958	38.062	7.647	7.647	0.000	0.000	0.000	0.000
29	A	52	HIS	0	-0.011	0.004	40.511	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	53	PRO	0	-0.015	0.003	41.604	0.070	0.070	0.000	0.000	0.000	0.000
31	A	54	ILE	0	-0.033	-0.019	42.637	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	55	PHE	0	-0.012	-0.035	38.927	0.085	0.085	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.023	0.021	42.296	0.043	0.043	0.000	0.000	0.000	0.000
34	A	57	TYR	0	0.017	-0.006	44.002	0.072	0.072	0.000	0.000	0.000	0.000
35	A	58	THR	0	-0.024	-0.013	43.369	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	59	LEU	0	0.006	0.007	45.089	0.058	0.058	0.000	0.000	0.000	0.000
37	A	60	PRO	0	-0.013	-0.007	43.942	0.098	0.098	0.000	0.000	0.000	0.000
38	A	61	PRO	0	0.007	0.016	42.090	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	62	GLU	-1	-0.869	-0.944	45.375	6.421	6.421	0.000	0.000	0.000	0.000
40	A	63	ASN	0	0.007	0.010	44.144	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.013	0.007	40.162	0.065	0.065	0.000	0.000	0.000	0.000
42	A	65	GLY	0	0.038	0.009	43.781	0.078	0.078	0.000	0.000	0.000	0.000
43	A	66	ASP	-1	-0.854	-0.943	46.093	6.366	6.366	0.000	0.000	0.000	0.000
44	A	67	ILE	0	-0.053	-0.014	40.503	0.034	0.034	0.000	0.000	0.000	0.000
45	A	68	ILE	0	0.016	0.005	40.439	0.131	0.131	0.000	0.000	0.000	0.000
46	A	69	CYS	0	-0.037	-0.013	42.420	0.020	0.020	0.000	0.000	0.000	0.000
47	A	70	ASN	0	-0.006	-0.011	43.960	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	71	TRP	0	-0.053	-0.006	34.582	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	72	THR	0	0.033	0.000	40.735	0.096	0.096	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.822	0.927	42.135	-6.446	-6.446	0.000	0.000	0.000	0.000
51	A	74	LYS	1	0.880	0.943	38.720	-8.042	-8.042	0.000	0.000	0.000	0.000
52	A	75	GLN	0	-0.038	-0.013	36.148	0.030	0.030	0.000	0.000	0.000	0.000
53	A	76	TYR	0	0.010	-0.009	35.932	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	77	ASN	0	-0.037	-0.005	41.346	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	78	TRP	0	0.015	0.000	41.837	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.860	-0.927	45.694	6.418	6.418	0.000	0.000	0.000	0.000
57	A	80	ILE	0	-0.021	-0.011	44.409	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	81	GLN	0	0.010	0.004	48.445	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.973	0.975	48.574	-6.058	-6.058	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.925	-0.967	48.874	6.036	6.036	0.000	0.000	0.000	0.000
61	A	84	TRP	0	-0.042	-0.013	47.905	0.032	0.032	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.017	0.005	43.444	0.122	0.122	0.000	0.000	0.000	0.000
63	A	86	VAL	0	-0.012	0.005	43.752	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	87	PHE	0	0.006	-0.001	40.143	0.135	0.135	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.022	-0.023	37.607	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.008	0.003	35.579	0.113	0.113	0.000	0.000	0.000	0.000
67	A	90	GLY	0	0.094	0.043	33.218	0.160	0.160	0.000	0.000	0.000	0.000
68	A	91	ILE	0	-0.031	-0.024	32.807	-0.388	-0.388	0.000	0.000	0.000	0.000
69	A	92	VAL	0	0.020	0.002	31.206	-0.287	-0.287	0.000	0.000	0.000	0.000
70	A	93	PRO	0	-0.004	0.000	33.883	-0.285	-0.285	0.000	0.000	0.000	0.000
71	A	94	ALA	0	0.029	0.019	37.095	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.010	0.008	34.714	-0.278	-0.278	0.000	0.000	0.000	0.000
73	A	96	SER	0	0.039	0.015	37.528	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	97	THR	0	-0.067	-0.029	40.095	-0.244	-0.244	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.001	-0.019	41.940	-0.249	-0.249	0.000	0.000	0.000	0.000
76	A	99	ILE	0	0.001	0.014	40.009	-0.200	-0.200	0.000	0.000	0.000	0.000
77	A	100	GLN	0	-0.065	-0.038	42.488	-0.302	-0.302	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.039	-0.014	46.245	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	102	PHE	0	-0.068	-0.034	45.722	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	103	THR	0	-0.027	0.000	46.776	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	104	LYS	1	0.898	0.956	49.251	-5.739	-5.739	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.859	-0.926	47.799	6.430	6.430	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.056	-0.038	47.707	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.888	-0.941	48.812	5.935	5.935	0.000	0.000	0.000	0.000
85	A	108	SER	0	0.051	0.010	46.009	0.109	0.109	0.000	0.000	0.000	0.000
86	A	109	VAL	0	-0.009	0.000	41.298	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	110	LEU	0	-0.015	0.000	40.882	0.085	0.085	0.000	0.000	0.000	0.000
88	A	111	VAL	0	0.022	0.006	36.181	0.063	0.063	0.000	0.000	0.000	0.000
89	A	112	GLN	0	0.015	-0.019	36.569	-0.299	-0.299	0.000	0.000	0.000	0.000
90	A	113	PRO	0	-0.023	0.028	32.946	0.173	0.173	0.000	0.000	0.000	0.000
91	A	114	PRO	0	0.055	0.025	28.605	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	115	ILE	0	-0.021	-0.014	30.439	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	116	TYR	0	0.007	0.013	26.108	0.043	0.043	0.000	0.000	0.000	0.000
94	A	117	PRO	0	0.085	0.028	26.271	-0.306	-0.306	0.000	0.000	0.000	0.000
95	A	118	PRO	0	0.012	-0.004	28.402	-0.322	-0.322	0.000	0.000	0.000	0.000
96	A	119	PHE	0	-0.001	-0.006	31.614	-0.290	-0.290	0.000	0.000	0.000	0.000
97	A	120	PHE	0	-0.017	-0.008	31.023	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	121	GLU	-1	-0.903	-0.947	31.555	8.840	8.840	0.000	0.000	0.000	0.000
99	A	122	MET	0	-0.023	0.009	34.069	-0.246	-0.246	0.000	0.000	0.000	0.000
100	A	123	VAL	0	0.004	0.017	37.189	-0.269	-0.269	0.000	0.000	0.000	0.000
101	A	124	THR	0	0.004	-0.010	36.680	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	125	THR	0	-0.024	-0.016	36.140	-0.221	-0.221	0.000	0.000	0.000	0.000
103	A	126	ASN	0	-0.063	-0.036	39.389	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.060	-0.034	42.318	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	128	ARG	1	0.847	0.920	43.196	-6.878	-6.878	0.000	0.000	0.000	0.000
106	A	129	GLN	0	-0.015	-0.010	43.197	0.127	0.127	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.016	0.006	37.085	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	131	CYS	0	-0.041	-0.004	41.488	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	132	VAL	0	0.025	0.001	37.173	0.152	0.152	0.000	0.000	0.000	0.000
110	A	133	SER	0	-0.013	-0.024	39.463	-0.170	-0.170	0.000	0.000	0.000	0.000
111	A	134	PRO	0	-0.023	-0.019	35.823	0.089	0.089	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.014	0.013	33.239	-0.189	-0.189	0.000	0.000	0.000	0.000
113	A	136	GLN	0	0.009	0.002	35.726	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.954	0.972	30.562	-9.371	-9.371	0.000	0.000	0.000	0.000
115	A	138	GLN	0	-0.045	-0.035	34.954	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	139	ASN	0	-0.018	-0.014	36.664	0.035	0.035	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.911	-0.959	31.067	9.774	9.774	0.000	0.000	0.000	0.000
118	A	141	THR	0	0.014	0.020	32.137	0.315	0.315	0.000	0.000	0.000	0.000
119	A	142	TYR	0	0.060	0.023	28.798	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	143	ALA	0	0.006	0.007	34.100	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	144	ILE	0	0.032	0.011	37.728	0.052	0.052	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.840	-0.910	40.019	6.962	6.962	0.000	0.000	0.000	0.000
123	A	146	PHE	0	0.008	-0.034	42.172	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.931	-0.948	45.370	6.153	6.153	0.000	0.000	0.000	0.000
125	A	148	HIS	0	-0.032	-0.006	42.269	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	149	LEU	0	0.039	0.014	42.827	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	150	GLU	-1	-0.771	-0.854	45.067	5.832	5.832	0.000	0.000	0.000	0.000
128	A	151	LYS	1	0.919	0.952	47.855	-6.332	-6.332	0.000	0.000	0.000	0.000
129	A	152	GLN	0	-0.001	0.001	43.897	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	153	PHE	0	0.005	-0.010	45.320	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	154	GLN	0	-0.086	-0.038	49.272	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	155	GLN	0	-0.076	-0.030	48.573	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	156	GLY	0	-0.017	0.006	51.480	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	157	VAL	0	-0.050	-0.021	45.659	0.029	0.029	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.921	0.975	48.161	-5.929	-5.929	0.000	0.000	0.000	0.000
136	A	159	LEU	0	-0.013	0.001	43.509	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	160	MET	0	-0.008	0.009	40.726	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	161	LEU	0	-0.014	0.002	37.798	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	162	LEU	0	-0.009	0.000	38.168	0.127	0.127	0.000	0.000	0.000	0.000
140	A	163	CYS	0	-0.028	0.015	32.495	0.149	0.149	0.000	0.000	0.000	0.000
141	A	164	SER	0	-0.053	-0.001	34.964	0.050	0.050	0.000	0.000	0.000	0.000
142	A	165	PRO	0	0.101	0.024	30.952	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	166	HIS	0	-0.035	-0.022	30.620	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	167	ASN	0	-0.024	-0.001	25.806	0.354	0.354	0.000	0.000	0.000	0.000
145	A	168	PRO	0	0.045	-0.009	24.678	-0.316	-0.316	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.063	-0.042	25.641	0.293	0.293	0.000	0.000	0.000	0.000
147	A	170	GLY	0	0.067	0.037	27.665	0.052	0.052	0.000	0.000	0.000	0.000
148	A	171	ARG	1	0.731	0.864	28.486	-8.762	-8.762	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.020	0.013	31.712	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	173	TRP	0	-0.093	-0.045	34.143	-0.205	-0.205	0.000	0.000	0.000	0.000
151	A	174	LYS	1	1.004	0.998	37.330	-8.156	-8.156	0.000	0.000	0.000	0.000
152	A	175	LYS	1	1.045	1.021	40.294	-6.621	-6.621	0.000	0.000	0.000	0.000
153	A	176	GLU	-1	-0.898	-0.958	43.602	6.836	6.836	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.824	-0.906	39.340	7.785	7.785	0.000	0.000	0.000	0.000
155	A	178	LEU	0	0.038	0.019	40.046	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	179	THR	0	-0.006	-0.012	43.713	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	180	LYS	1	0.894	0.962	46.230	-6.658	-6.658	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.013	0.011	41.933	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	182	GLY	0	0.052	0.003	45.901	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	183	SER	0	-0.020	-0.012	48.175	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.021	-0.001	46.932	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	185	CYS	0	-0.027	-0.010	46.857	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.039	-0.021	49.607	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	187	LYS	1	0.793	0.902	53.017	-5.769	-5.769	0.000	0.000	0.000	0.000
165	A	188	TYR	0	-0.077	-0.080	51.485	-0.155	-0.155	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.050	-0.019	53.094	0.046	0.046	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.003	0.017	46.683	0.001	0.001	0.000	0.000	0.000	0.000
168	A	191	ILE	0	-0.023	-0.009	46.579	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	192	VAL	0	0.017	0.004	42.850	0.100	0.100	0.000	0.000	0.000	0.000
170	A	193	VAL	0	0.010	0.004	39.308	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.005	0.001	39.501	0.125	0.125	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.784	-0.884	33.484	9.204	9.204	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.792	-0.926	34.964	7.985	7.985	0.000	0.000	0.000	0.000
174	A	197	ILE	0	-0.001	0.000	29.459	0.045	0.045	0.000	0.000	0.000	0.000
175	A	198	HIS	0	-0.018	-0.006	26.076	0.270	0.270	0.000	0.000	0.000	0.000
176	A	199	SER	0	0.008	-0.012	30.666	0.160	0.160	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.842	-0.908	31.897	8.812	8.812	0.000	0.000	0.000	0.000
178	A	201	ILE	0	-0.036	-0.012	25.876	0.151	0.151	0.000	0.000	0.000	0.000
179	A	202	ILE	0	-0.015	-0.003	29.326	0.086	0.086	0.000	0.000	0.000	0.000
180	A	203	TYR	0	-0.040	-0.023	24.562	0.143	0.143	0.000	0.000	0.000	0.000
181	A	204	ALA	0	0.028	0.007	30.324	-0.331	-0.331	0.000	0.000	0.000	0.000
182	A	205	ASP	-1	-0.988	-0.972	32.722	8.678	8.678	0.000	0.000	0.000	0.000
183	A	206	HIS	0	-0.066	-0.042	32.267	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.015	-0.019	35.475	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	208	HIS	0	-0.004	0.003	35.538	0.077	0.077	0.000	0.000	0.000	0.000
186	A	209	THR	0	-0.032	-0.024	37.425	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	210	PRO	0	0.016	0.021	40.359	0.004	0.004	0.000	0.000	0.000	0.000
188	A	211	PHE	0	0.050	0.038	41.487	-0.211	-0.211	0.000	0.000	0.000	0.000
189	A	212	ALA	0	-0.014	-0.017	43.411	-0.174	-0.174	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.084	-0.050	44.431	-0.169	-0.169	0.000	0.000	0.000	0.000
191	A	214	LEU	0	-0.004	-0.001	45.144	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.011	-0.018	48.103	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.875	-0.940	51.075	5.625	5.625	0.000	0.000	0.000	0.000
194	A	217	GLU	-1	-0.830	-0.909	52.940	5.797	5.797	0.000	0.000	0.000	0.000
195	A	218	LEU	0	-0.008	0.000	47.652	0.027	0.027	0.000	0.000	0.000	0.000
196	A	219	ALA	0	0.021	0.029	48.640	0.114	0.114	0.000	0.000	0.000	0.000
197	A	220	ALA	0	-0.051	-0.017	49.721	0.042	0.042	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.795	0.902	48.952	-6.087	-6.087	0.000	0.000	0.000	0.000
199	A	222	THR	0	0.012	-0.013	44.081	0.119	0.119	0.000	0.000	0.000	0.000
200	A	223	ILE	0	-0.074	-0.024	42.138	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	224	THR	0	0.011	0.005	40.206	0.124	0.124	0.000	0.000	0.000	0.000
202	A	225	CYS	0	-0.040	-0.002	37.040	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	226	MET	0	0.030	0.024	35.599	0.102	0.102	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.037	-0.002	32.509	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	228	PRO	0	-0.019	0.021	31.669	0.141	0.141	0.000	0.000	0.000	0.000
206	A	229	SER	0	0.028	0.005	28.469	0.264	0.264	0.000	0.000	0.000	0.000
207	A	230	LLP	-1	-0.780	-0.917	24.828	9.744	9.744	0.000	0.000	0.000	0.000
208	A	231	THR	0	0.001	0.005	25.478	0.434	0.434	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.002	-0.018	26.666	0.202	0.202	0.000	0.000	0.000	0.000
210	A	233	ASN	0	0.017	0.020	20.289	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	234	ILE	0	0.003	-0.007	24.642	0.064	0.064	0.000	0.000	0.000	0.000
212	A	235	ALA	0	0.076	0.028	25.394	-0.445	-0.445	0.000	0.000	0.000	0.000
213	A	236	GLY	0	-0.009	0.004	26.352	-0.283	-0.283	0.000	0.000	0.000	0.000
214	A	237	LEU	0	-0.054	-0.029	27.494	-0.252	-0.252	0.000	0.000	0.000	0.000
215	A	238	GLN	0	-0.035	-0.010	30.447	-0.653	-0.653	0.000	0.000	0.000	0.000
216	A	239	ALA	0	0.045	0.012	32.386	-0.341	-0.341	0.000	0.000	0.000	0.000
217	A	240	SER	0	-0.021	-0.006	33.713	0.228	0.228	0.000	0.000	0.000	0.000
218	A	241	ILE	0	-0.005	-0.016	36.098	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.030	-0.012	38.514	0.092	0.092	0.000	0.000	0.000	0.000
220	A	243	ILE	0	0.009	0.008	41.479	-0.188	-0.188	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.008	-0.010	44.229	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	PRO	0	0.041	0.014	47.069	-0.125	-0.125	0.000	0.000	0.000	0.000
223	A	246	ASN	0	-0.021	-0.003	50.251	-0.189	-0.189	0.000	0.000	0.000	0.000
224	A	247	GLU	-1	-0.890	-0.959	51.955	5.596	5.596	0.000	0.000	0.000	0.000
225	A	248	LYS	1	0.979	0.991	53.707	-5.576	-5.576	0.000	0.000	0.000	0.000
226	A	249	LEU	0	-0.028	-0.012	49.456	0.012	0.012	0.000	0.000	0.000	0.000
227	A	250	ARG	1	0.963	0.989	48.566	-6.023	-6.023	0.000	0.000	0.000	0.000
228	A	251	GLN	0	0.005	-0.002	49.766	0.047	0.047	0.000	0.000	0.000	0.000
229	A	252	ALA	0	-0.021	0.002	51.030	0.006	0.006	0.000	0.000	0.000	0.000
230	A	253	PHE	0	0.024	0.008	41.766	0.040	0.040	0.000	0.000	0.000	0.000
231	A	254	THR	0	0.003	-0.012	47.032	0.040	0.040	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.029	-0.015	48.435	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	256	ILE	0	-0.059	-0.011	45.241	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	257	GLN	0	0.029	-0.008	42.240	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.015	-0.001	45.715	0.010	0.010	0.000	0.000	0.000	0.000
236	A	259	ARG	1	0.901	0.960	47.628	-6.408	-6.408	0.000	0.000	0.000	0.000
237	A	260	GLN	0	-0.040	-0.023	42.206	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	261	GLY	0	-0.016	-0.005	44.419	0.136	0.136	0.000	0.000	0.000	0.000
239	A	262	PHE	0	-0.030	0.004	40.054	0.066	0.066	0.000	0.000	0.000	0.000
240	A	263	HIS	0	0.013	-0.003	43.744	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	264	GLY	0	-0.024	-0.005	43.000	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	265	LEU	0	-0.052	-0.017	37.527	0.117	0.117	0.000	0.000	0.000	0.000
243	A	266	ASN	0	0.026	0.011	34.266	-0.129	-0.129	0.000	0.000	0.000	0.000
244	A	267	ILE	0	0.037	0.014	38.193	0.050	0.050	0.000	0.000	0.000	0.000
245	A	268	PHE	0	0.011	-0.010	33.796	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	269	ALA	0	0.042	0.040	34.533	0.185	0.185	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.032	0.001	35.569	0.004	0.004	0.000	0.000	0.000	0.000
248	A	271	THR	0	-0.036	-0.007	35.918	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.015	0.009	32.126	0.026	0.026	0.000	0.000	0.000	0.000
250	A	273	MET	0	-0.009	0.003	34.090	0.048	0.048	0.000	0.000	0.000	0.000
251	A	274	GLN	0	-0.053	-0.036	36.035	0.047	0.047	0.000	0.000	0.000	0.000
252	A	275	SER	0	-0.011	0.011	34.557	0.022	0.022	0.000	0.000	0.000	0.000
253	A	276	ALA	0	0.026	0.004	32.685	0.038	0.038	0.000	0.000	0.000	0.000
254	A	277	TYR	0	-0.003	-0.008	33.926	0.010	0.010	0.000	0.000	0.000	0.000
255	A	278	THR	0	-0.100	-0.076	36.987	-0.213	-0.213	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.917	-0.953	35.577	8.434	8.434	0.000	0.000	0.000	0.000
257	A	280	CYS	0	-0.044	-0.001	31.214	0.271	0.271	0.000	0.000	0.000	0.000
258	A	281	ASN	0	0.041	0.001	32.019	0.291	0.291	0.000	0.000	0.000	0.000
259	A	282	ASP	-1	-0.898	-0.940	32.285	9.137	9.137	0.000	0.000	0.000	0.000
260	A	283	TRP	0	0.045	0.022	24.028	-0.092	-0.092	0.000	0.000	0.000	0.000
261	A	284	LEU	0	0.005	0.004	27.782	0.312	0.312	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.025	-0.025	28.897	0.151	0.151	0.000	0.000	0.000	0.000
263	A	286	GLU	-1	-0.931	-0.957	26.225	11.361	11.361	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.001	0.002	22.990	0.432	0.432	0.000	0.000	0.000	0.000
265	A	288	ARG	1	0.849	0.916	24.570	-9.311	-9.311	0.000	0.000	0.000	0.000
266	A	289	PHE	0	0.004	0.011	25.408	0.101	0.101	0.000	0.000	0.000	0.000
267	A	290	TYR	0	0.012	0.017	17.586	0.630	0.630	0.000	0.000	0.000	0.000
268	A	291	ILE	0	-0.001	-0.001	21.318	0.529	0.529	0.000	0.000	0.000	0.000
269	A	292	GLU	-1	-0.851	-0.921	22.119	10.783	10.783	0.000	0.000	0.000	0.000
270	A	293	ASP	-1	-0.926	-0.964	22.249	13.124	13.124	0.000	0.000	0.000	0.000
271	A	294	ASN	0	-0.014	-0.019	17.174	0.401	0.401	0.000	0.000	0.000	0.000
272	A	295	ALA	0	0.000	0.006	19.353	0.446	0.446	0.000	0.000	0.000	0.000
273	A	296	LYS	1	0.915	0.953	21.678	-11.265	-11.265	0.000	0.000	0.000	0.000
274	A	297	PHE	0	0.048	0.033	14.612	0.041	0.041	0.000	0.000	0.000	0.000
275	A	298	ALA	0	0.022	0.000	17.568	0.320	0.320	0.000	0.000	0.000	0.000
276	A	299	CYS	0	-0.084	-0.049	18.500	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	300	GLU	-1	-0.937	-0.960	21.329	13.145	13.145	0.000	0.000	0.000	0.000
278	A	301	TYR	0	0.055	0.025	12.975	0.233	0.233	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.036	-0.030	17.755	0.189	0.189	0.000	0.000	0.000	0.000
280	A	303	LYS	1	0.895	0.957	19.477	-11.337	-11.337	0.000	0.000	0.000	0.000
281	A	304	ASP	-1	-0.920	-0.952	21.022	12.345	12.345	0.000	0.000	0.000	0.000
282	A	305	HIS	0	-0.060	-0.031	17.173	0.045	0.045	0.000	0.000	0.000	0.000
283	A	306	ILE	0	-0.073	-0.041	15.123	0.721	0.721	0.000	0.000	0.000	0.000
284	A	307	PRO	0	0.030	0.015	18.889	-0.416	-0.416	0.000	0.000	0.000	0.000
285	A	308	THR	0	-0.047	-0.019	19.360	-0.384	-0.384	0.000	0.000	0.000	0.000
286	A	309	LEU	0	-0.004	0.010	16.644	-0.067	-0.067	0.000	0.000	0.000	0.000
287	A	310	SER	0	-0.022	-0.001	21.304	-0.409	-0.409	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.042	0.001	22.136	0.222	0.222	0.000	0.000	0.000	0.000
289	A	312	MET	0	-0.053	-0.003	24.280	-0.336	-0.336	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.969	0.981	25.627	-9.694	-9.694	0.000	0.000	0.000	0.000
291	A	314	PRO	0	0.025	0.025	23.696	-0.390	-0.390	0.000	0.000	0.000	0.000
292	A	315	GLU	-1	-0.885	-0.953	26.962	9.022	9.022	0.000	0.000	0.000	0.000
293	A	316	GLY	0	0.046	0.006	28.240	-0.294	-0.294	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.073	-0.047	25.968	0.423	0.423	0.000	0.000	0.000	0.000
295	A	318	PHE	0	0.004	-0.004	20.491	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	319	LEU	0	-0.023	0.011	20.175	0.672	0.672	0.000	0.000	0.000	0.000
297	A	320	LEU	0	-0.007	0.004	18.533	-0.523	-0.523	0.000	0.000	0.000	0.000
298	A	321	TRP	0	-0.010	-0.009	20.447	0.508	0.508	0.000	0.000	0.000	0.000
299	A	322	ILE	0	0.012	-0.008	17.552	-0.305	-0.305	0.000	0.000	0.000	0.000
300	A	323	ASP	-1	-0.892	-0.940	21.528	10.925	10.925	0.000	0.000	0.000	0.000
301	A	324	CYS	0	-0.046	-0.033	19.761	0.529	0.529	0.000	0.000	0.000	0.000
302	A	325	SER	0	0.043	0.004	22.148	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	326	ALA	0	-0.088	-0.032	24.401	-0.194	-0.194	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.054	-0.024	18.756	0.042	0.042	0.000	0.000	0.000	0.000
305	A	328	ASN	0	-0.047	-0.011	22.841	-0.186	-0.186	0.000	0.000	0.000	0.000
306	A	329	LEU	0	-0.001	0.006	19.302	0.058	0.058	0.000	0.000	0.000	0.000
307	A	330	SER	0	0.038	0.024	23.410	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	331	GLN	0	0.046	0.006	21.461	0.084	0.084	0.000	0.000	0.000	0.000
309	A	332	ASP	-1	-0.891	-0.952	20.114	13.822	13.822	0.000	0.000	0.000	0.000
310	A	333	GLU	-1	-0.895	-0.948	18.890	12.731	12.731	0.000	0.000	0.000	0.000
311	A	334	ARG	1	0.859	0.935	17.185	-12.860	-12.860	0.000	0.000	0.000	0.000
312	A	335	THR	0	-0.048	-0.038	15.779	0.944	0.944	0.000	0.000	0.000	0.000
313	A	336	LYS	1	0.933	0.965	14.318	-13.384	-13.384	0.000	0.000	0.000	0.000
314	A	337	LEU	0	-0.004	0.015	13.104	1.087	1.087	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.003	-0.015	11.639	1.228	1.228	0.000	0.000	0.000	0.000
316	A	339	GLU	-1	-0.909	-0.936	9.694	21.970	21.970	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-1.004	-1.008	8.544	19.899	19.899	0.000	0.000	0.000	0.000
318	A	341	LYS	1	0.845	0.931	7.995	-16.893	-16.893	0.000	0.000	0.000	0.000
319	A	342	GLY	0	0.020	0.011	7.620	1.776	1.776	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.874	0.952	3.343	-27.218	-26.853	0.007	-0.086	-0.286	0.000
321	A	344	ILE	0	-0.010	-0.018	5.776	2.647	2.647	0.000	0.000	0.000	0.000
322	A	345	ILE	0	0.033	0.025	8.352	-1.843	-1.843	0.000	0.000	0.000	0.000
323	A	346	VAL	0	0.001	-0.004	11.765	0.348	0.348	0.000	0.000	0.000	0.000
324	A	347	GLU	-1	-0.786	-0.885	14.502	13.111	13.111	0.000	0.000	0.000	0.000
325	A	348	PRO	0	-0.070	-0.023	18.231	-0.243	-0.243	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.083	0.018	20.324	-0.296	-0.296	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.720	-0.870	23.145	11.658	11.658	0.000	0.000	0.000	0.000
328	A	351	LYS	1	0.835	0.934	22.045	-13.157	-13.157	0.000	0.000	0.000	0.000
329	A	352	TYR	0	-0.066	-0.048	22.920	-0.357	-0.357	0.000	0.000	0.000	0.000
330	A	353	GLY	0	0.022	0.016	28.152	-0.340	-0.340	0.000	0.000	0.000	0.000
331	A	354	LEU	0	-0.009	-0.018	30.249	0.157	0.157	0.000	0.000	0.000	0.000
332	A	355	GLY	0	0.020	0.006	30.899	-0.070	-0.070	0.000	0.000	0.000	0.000
333	A	356	GLY	0	-0.029	-0.024	27.056	0.260	0.260	0.000	0.000	0.000	0.000
334	A	357	GLU	-1	-0.867	-0.938	25.583	10.054	10.054	0.000	0.000	0.000	0.000
335	A	358	GLU	-1	-0.904	-0.959	23.575	10.656	10.656	0.000	0.000	0.000	0.000
336	A	359	HIS	1	0.845	0.942	22.647	-10.978	-10.978	0.000	0.000	0.000	0.000
337	A	360	ILE	0	-0.009	-0.012	15.962	0.157	0.157	0.000	0.000	0.000	0.000
338	A	361	GLY	0	-0.013	0.001	18.886	-0.453	-0.453	0.000	0.000	0.000	0.000
339	A	362	ILE	0	0.002	-0.006	14.580	0.784	0.784	0.000	0.000	0.000	0.000
340	A	363	ASN	0	0.011	0.002	15.782	-1.135	-1.135	0.000	0.000	0.000	0.000
341	A	364	ILE	0	-0.002	0.003	15.521	1.002	1.002	0.000	0.000	0.000	0.000
342	A	365	GLY	0	0.007	0.006	17.539	-0.405	-0.405	0.000	0.000	0.000	0.000
343	A	366	CYS	0	0.004	0.012	13.759	0.132	0.132	0.000	0.000	0.000	0.000
344	A	367	PRO	0	0.062	0.019	13.098	-0.671	-0.671	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.900	0.946	13.468	-15.251	-15.251	0.000	0.000	0.000	0.000
346	A	369	SER	0	0.024	0.003	10.312	0.111	0.111	0.000	0.000	0.000	0.000
347	A	370	VAL	0	0.040	0.020	8.901	2.404	2.404	0.000	0.000	0.000	0.000
348	A	371	LEU	0	-0.003	-0.004	9.525	0.984	0.984	0.000	0.000	0.000	0.000
349	A	372	GLU	-1	-0.949	-0.979	10.607	21.628	21.628	0.000	0.000	0.000	0.000
350	A	373	GLU	-1	-0.839	-0.917	3.745	46.409	46.876	0.007	-0.203	-0.271	-0.001
351	A	374	ILE	0	-0.009	-0.014	7.563	0.233	0.233	0.000	0.000	0.000	0.000
352	A	375	LEU	0	-0.007	-0.009	9.444	-0.678	-0.678	0.000	0.000	0.000	0.000
353	A	376	ASN	0	0.027	0.019	6.906	-3.710	-3.710	0.000	0.000	0.000	0.000
354	A	377	ARG	1	0.793	0.901	1.922	-48.887	-56.706	14.620	-3.118	-3.682	0.000
355	A	378	LEU	0	-0.017	-0.003	8.402	-1.428	-1.428	0.000	0.000	0.000	0.000
356	A	379	ARG	1	0.909	0.969	10.442	-23.356	-23.356	0.000	0.000	0.000	0.000
357	A	380	HIS	0	-0.049	-0.027	8.641	-1.609	-1.609	0.000	0.000	0.000	0.000
358	A	381	THR	0	-0.026	-0.008	10.375	-0.662	-0.662	0.000	0.000	0.000	0.000
359	A	382	PHE	0	-0.005	-0.011	12.309	-0.888	-0.888	0.000	0.000	0.000	0.000
360	A	383	SER	0	-0.044	-0.016	14.036	-0.637	-0.637	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)