FMO DATABASE

FMODB ID: 897LY

Calculation Name: 1ZTP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZTP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3H3

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665082.38192
FMO2-HF: Nuclear repulsion	2575694.89063
FMO2-HF: Total energy	-89387.49129
FMO2-MP2: Total energy	-89650.0951

3D Structure Molmil

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:17:GLU)

Summations of interaction energy for fragment #1(A:17: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.
19.813	22.929	1.553	-1.554	-3.114	0.001

Interaction energy analysis for fragmet #1(A:17:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -1.004

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	19	GLY	0	0.022	0.031	3.540	-5.429	-3.636	0.002	-0.801	-0.993	0.002
4	A	20	PHE	0	-0.045	-0.033	2.190	-2.899	-1.733	1.552	-0.733	-1.985	-0.001
5	A	21	THR	0	-0.058	-0.031	4.749	-2.286	-2.129	-0.001	-0.020	-0.136	0.000
6	A	22	ALA	0	0.018	0.001	7.098	-1.389	-1.389	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.925	-0.971	10.628	21.605	21.605	0.000	0.000	0.000	0.000
8	A	24	HIS	0	-0.045	-0.023	8.174	-0.766	-0.766	0.000	0.000	0.000	0.000
9	A	25	LEU	0	0.000	-0.011	7.815	-1.516	-1.516	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.050	-0.010	10.920	-1.398	-1.398	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.053	-0.036	13.720	-1.019	-1.019	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.900	-0.930	11.404	20.253	20.253	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.020	-0.004	13.925	-0.604	-0.604	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.053	-0.018	16.273	-0.991	-0.991	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.006	-0.010	19.503	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.045	-0.036	22.686	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.859	-0.940	26.147	9.600	9.600	0.000	0.000	0.000	0.000
18	A	34	MET	0	0.004	0.021	20.289	0.111	0.111	0.000	0.000	0.000	0.000
19	A	35	ASP	-1	-0.786	-0.851	25.663	10.215	10.215	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.025	0.018	28.968	0.011	0.011	0.000	0.000	0.000	0.000
21	A	37	TRP	0	-0.046	-0.049	30.651	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	38	LEU	0	-0.002	0.009	33.781	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.018	-0.024	34.919	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.014	0.024	38.219	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.747	-0.863	37.878	8.231	8.231	0.000	0.000	0.000	0.000
26	A	42	ALA	0	0.062	0.023	40.339	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.688	0.825	35.414	-8.586	-8.586	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.033	-0.013	38.667	0.022	0.022	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.024	-0.008	41.686	0.009	0.009	0.000	0.000	0.000	0.000
30	A	46	PRO	0	0.010	0.014	44.235	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.064	0.014	48.033	0.005	0.005	0.000	0.000	0.000	0.000
32	A	48	THR	0	-0.021	-0.013	49.476	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.930	-0.971	47.572	6.625	6.625	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.021	0.008	46.577	0.057	0.057	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.818	-0.909	48.577	6.050	6.050	0.000	0.000	0.000	0.000
36	A	52	ALA	0	0.025	0.013	49.556	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	53	TRP	0	-0.004	0.001	40.670	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.042	-0.036	46.349	0.068	0.068	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.034	-0.006	48.034	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.899	0.959	43.132	-7.193	-7.193	0.000	0.000	0.000	0.000
41	A	57	TYR	0	0.001	-0.003	41.355	0.073	0.073	0.000	0.000	0.000	0.000
42	A	58	PRO	0	0.047	0.039	44.659	0.077	0.077	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.043	0.009	43.647	0.087	0.087	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.120	-0.078	44.437	0.085	0.085	0.000	0.000	0.000	0.000
45	A	61	GLN	0	-0.001	-0.010	46.115	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.035	0.035	39.875	0.066	0.066	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.008	-0.003	40.269	0.075	0.075	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.726	0.838	30.758	-9.256	-9.256	0.000	0.000	0.000	0.000
49	A	65	TYR	0	0.000	-0.024	32.385	0.130	0.130	0.000	0.000	0.000	0.000
50	A	66	GLY	0	0.044	0.051	36.127	0.107	0.107	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.812	-0.898	38.108	7.764	7.764	0.000	0.000	0.000	0.000
52	A	68	PRO	0	0.046	0.014	40.676	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	69	GLY	0	-0.023	-0.006	43.338	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	70	SER	0	-0.027	-0.001	41.773	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.061	-0.023	43.010	0.035	0.035	0.000	0.000	0.000	0.000
56	A	72	ASN	0	-0.067	-0.049	37.285	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.045	0.012	37.047	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.923	-0.948	32.349	9.504	9.504	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.000	-0.003	31.592	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.016	0.001	33.060	0.126	0.126	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.011	0.006	32.319	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	78	TRP	0	-0.088	-0.060	32.889	-0.408	-0.408	0.000	0.000	0.000	0.000
63	A	79	ILE	0	0.027	0.031	35.924	0.076	0.076	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.044	-0.035	36.876	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.001	-0.006	38.931	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	82	TYR	0	-0.002	0.001	34.101	0.057	0.057	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.097	0.038	40.453	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	84	GLN	0	0.002	-0.025	41.781	0.211	0.211	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.026	0.015	42.019	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	86	TYR	0	-0.024	-0.002	33.785	0.083	0.083	0.000	0.000	0.000	0.000
71	A	87	SER	0	0.005	-0.005	35.717	0.116	0.116	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.028	-0.001	31.139	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	89	ASN	0	0.019	-0.004	32.948	0.145	0.145	0.000	0.000	0.000	0.000
74	A	90	SER	0	-0.032	-0.001	29.823	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.022	0.013	31.954	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.853	-0.933	27.554	11.211	11.211	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.001	-0.027	26.502	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	94	GLN	0	0.012	0.017	21.498	0.476	0.476	0.000	0.000	0.000	0.000
79	A	95	GLY	0	0.035	0.016	25.249	0.006	0.006	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.064	-0.027	27.916	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	97	GLN	0	-0.010	-0.025	24.891	0.034	0.034	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.051	0.044	25.278	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.027	-0.032	26.657	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	100	TRP	0	-0.020	-0.027	29.017	-0.494	-0.494	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.912	-0.956	24.288	11.432	11.432	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.012	0.012	28.817	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.040	-0.014	30.430	-0.347	-0.347	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.049	-0.029	30.774	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.011	0.008	29.348	-0.178	-0.178	0.000	0.000	0.000	0.000
90	A	106	SER	0	-0.039	-0.026	32.438	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.022	0.019	35.544	-0.209	-0.209	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.918	0.929	37.934	-7.380	-7.380	0.000	0.000	0.000	0.000
93	A	109	PRO	0	-0.009	0.015	39.181	0.061	0.061	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.033	0.019	35.596	0.020	0.020	0.000	0.000	0.000	0.000
95	A	111	THR	0	0.023	0.010	39.855	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	112	PRO	0	0.064	0.019	41.023	0.157	0.157	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.017	0.014	42.333	0.044	0.044	0.000	0.000	0.000	0.000
98	A	114	THR	0	-0.015	-0.014	39.150	0.073	0.073	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.012	0.008	35.867	0.158	0.158	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.955	0.982	38.175	-6.652	-6.652	0.000	0.000	0.000	0.000
101	A	117	GLN	0	-0.003	-0.003	39.989	0.110	0.110	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.017	0.012	33.495	0.060	0.060	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.029	0.007	35.551	0.191	0.191	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.004	0.002	36.756	0.033	0.033	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.047	-0.016	34.982	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	122	HIS	0	0.022	0.012	31.183	0.126	0.126	0.000	0.000	0.000	0.000
107	A	123	HIS	0	-0.005	0.007	33.282	0.125	0.125	0.000	0.000	0.000	0.000
108	A	124	VAL	0	-0.049	-0.009	31.530	0.091	0.091	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.000	-0.011	34.753	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	126	SER	0	0.037	0.034	35.952	-0.171	-0.171	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.005	-0.014	37.842	0.106	0.106	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.749	0.883	35.863	-8.324	-8.324	0.000	0.000	0.000	0.000
113	A	129	TRP	0	-0.013	-0.001	41.036	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	130	LEU	0	-0.038	-0.009	39.553	0.114	0.114	0.000	0.000	0.000	0.000
115	A	131	MET	0	0.029	0.018	43.716	-0.234	-0.234	0.000	0.000	0.000	0.000
116	A	132	HIS	0	0.041	0.022	44.830	0.125	0.125	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.055	-0.035	46.478	-0.202	-0.202	0.000	0.000	0.000	0.000
118	A	134	ALA	0	-0.013	0.006	47.378	0.134	0.134	0.000	0.000	0.000	0.000
119	A	135	PRO	0	0.049	0.029	46.808	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.036	0.018	48.774	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	137	PHE	0	0.048	0.017	51.377	0.065	0.065	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.949	0.968	53.465	-5.447	-5.447	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.012	0.020	45.705	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.747	-0.855	48.673	6.440	6.440	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.035	-0.012	50.211	0.030	0.030	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.013	-0.004	50.319	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	143	TRP	0	0.028	0.010	41.976	0.016	0.016	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.006	0.009	48.092	0.039	0.039	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.006	0.004	50.175	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	ILE	0	0.002	-0.014	46.025	0.003	0.003	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.006	0.011	46.064	0.068	0.068	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.863	0.902	47.039	-5.907	-5.907	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.018	0.007	49.616	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.085	-0.037	43.219	0.012	0.012	0.000	0.000	0.000	0.000
135	A	151	VAL	0	-0.026	-0.011	45.911	0.026	0.026	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.863	-0.906	47.625	5.882	5.882	0.000	0.000	0.000	0.000
137	A	153	GLY	0	-0.004	0.011	47.761	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.790	0.876	48.849	-5.961	-5.961	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.033	-0.013	45.865	0.018	0.018	0.000	0.000	0.000	0.000
140	A	156	GLN	0	0.008	0.000	41.201	0.153	0.153	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.009	-0.003	37.791	0.125	0.125	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.009	0.001	41.255	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	159	LYS	1	0.897	0.970	33.633	-8.831	-8.831	0.000	0.000	0.000	0.000
144	A	160	VAL	0	-0.002	0.002	39.957	-0.181	-0.181	0.000	0.000	0.000	0.000
145	A	161	SER	0	0.014	0.024	38.622	0.108	0.108	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.008	0.016	37.190	-0.256	-0.256	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.885	0.936	40.175	-6.609	-6.609	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.018	0.010	39.807	0.172	0.172	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.839	0.908	37.272	-8.160	-8.160	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.917	-0.952	41.371	7.269	7.269	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.024	-0.020	44.374	0.013	0.013	0.000	0.000	0.000	0.000
152	A	168	GLY	0	0.044	0.040	44.044	0.098	0.098	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.816	0.875	43.908	-6.478	-6.478	0.000	0.000	0.000	0.000
154	A	170	GLN	0	-0.044	-0.037	42.309	0.053	0.053	0.000	0.000	0.000	0.000
155	A	171	VAL	0	-0.007	-0.020	39.666	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.039	0.016	42.323	0.072	0.072	0.000	0.000	0.000	0.000
157	A	173	CYS	0	-0.075	-0.038	38.264	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	174	VAL	0	0.051	0.021	41.729	0.037	0.037	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.001	-0.011	35.595	0.010	0.010	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.014	0.011	41.310	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.772	-0.891	39.962	7.462	7.462	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.766	-0.860	40.038	7.418	7.418	0.000	0.000	0.000	0.000
163	A	179	PHE	0	-0.068	-0.030	38.935	-0.219	-0.219	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.148	-0.108	42.663	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	181	ASP	-1	-0.796	-0.898	45.292	6.218	6.218	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.924	0.943	47.600	-5.702	-5.702	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.017	-0.006	50.284	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	184	GLY	0	0.138	0.081	48.161	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.062	-0.028	45.959	0.042	0.042	0.000	0.000	0.000	0.000
170	A	186	LEU	0	-0.015	-0.022	48.348	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.887	-0.927	51.149	5.915	5.915	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.038	0.019	47.429	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.813	-0.860	49.464	5.864	5.864	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.024	-0.028	51.481	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	191	ALA	0	0.004	0.008	50.842	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	192	ILE	0	0.001	0.001	47.519	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.735	0.832	51.777	-5.896	-5.896	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.012	0.004	55.322	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.006	0.015	52.947	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.034	-0.020	54.986	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.026	0.002	50.984	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.919	0.952	54.382	-5.263	-5.263	0.000	0.000	0.000	0.000
183	A	199	CYS	0	-0.065	-0.017	50.585	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.013	0.000	49.411	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.021	0.023	48.151	0.105	0.105	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.012	-0.018	44.948	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.058	0.014	42.063	0.155	0.155	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.837	0.927	36.347	-8.052	-8.052	0.000	0.000	0.000	0.000
189	A	205	PRO	0	0.043	0.020	38.745	0.117	0.117	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.799	-0.882	33.850	8.632	8.632	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.073	0.052	33.596	0.235	0.235	0.000	0.000	0.000	0.000
192	A	208	TYR	0	-0.011	-0.010	33.408	0.186	0.186	0.000	0.000	0.000	0.000
193	A	209	THR	0	-0.037	-0.022	31.642	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	210	TYR	0	0.054	0.019	28.215	0.266	0.266	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.024	-0.005	28.830	0.318	0.318	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.022	0.016	30.562	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.026	-0.002	31.336	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	214	TYR	0	0.010	-0.002	29.673	-0.278	-0.278	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.960	0.969	35.580	-8.264	-8.264	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.020	0.008	37.598	-0.140	-0.140	0.000	0.000	0.000	0.000
201	A	217	ASN	0	-0.001	0.007	36.710	0.213	0.213	0.000	0.000	0.000	0.000
202	A	218	ARG	1	1.023	1.019	31.569	-9.122	-9.122	0.000	0.000	0.000	0.000
203	A	219	TRP	0	0.013	0.004	31.433	-0.181	-0.181	0.000	0.000	0.000	0.000
204	A	220	HIS	0	-0.065	-0.036	38.403	-0.268	-0.268	0.000	0.000	0.000	0.000
205	A	221	LEU	0	0.023	0.029	37.994	-0.202	-0.202	0.000	0.000	0.000	0.000
206	A	222	CYS	0	-0.047	-0.017	40.897	0.049	0.049	0.000	0.000	0.000	0.000
207	A	223	PRO	0	-0.017	-0.009	39.188	0.055	0.055	0.000	0.000	0.000	0.000
208	A	224	THR	0	-0.035	-0.037	40.661	0.159	0.159	0.000	0.000	0.000	0.000
209	A	225	LEU	0	0.038	0.029	43.064	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	226	TYR	0	0.028	0.015	45.146	-0.197	-0.197	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.816	-0.888	47.316	6.153	6.153	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.005	-0.003	49.957	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.840	0.893	52.066	-5.788	-5.788	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.069	0.023	55.253	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.010	-0.023	58.049	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	232	LEU	0	-0.044	-0.009	61.244	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.047	0.026	64.046	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.001	-0.001	67.211	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	235	SER	0	-0.006	-0.007	68.416	0.055	0.055	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.042	0.038	68.008	0.038	0.038	0.000	0.000	0.000	0.000
221	A	237	ARG	1	0.878	0.915	60.668	-5.040	-5.040	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.058	0.035	61.414	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.074	-0.037	55.202	0.032	0.032	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.827	0.896	57.444	-5.277	-5.277	0.000	0.000	0.000	0.000
225	A	241	VAL	0	0.028	0.005	51.746	0.078	0.078	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.025	0.004	53.170	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.787	-0.883	49.912	6.360	6.360	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.842	0.896	47.371	-6.339	-6.339	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.040	-0.019	46.722	0.066	0.066	0.000	0.000	0.000	0.000
230	A	246	ASN	0	-0.100	-0.071	48.546	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.044	-0.020	51.947	-0.134	-0.134	0.000	0.000	0.000	0.000
232	A	248	VAL	0	0.051	0.025	53.913	-0.113	-0.113	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.845	-0.892	54.701	5.300	5.300	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.011	-0.003	50.968	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLU)