FMO DATABASE

FMODB ID: G5R11

Calculation Name: 1ZTP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2664193.287961
FMO2-HF: Nuclear repulsion	2574806.539262
FMO2-HF: Total energy	-89386.748699
FMO2-MP2: Total energy	-89649.406728

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: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.
19.047	20.215	5.108	-2.259	-4.018	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 : -0.968 / q_NPA : -1.001

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	0.032	0.031	3.526	-5.369	-3.564	0.001	-0.809	-0.999	0.002
4	A	20	PHE	0	-0.050	-0.029	1.870	-2.423	-3.226	5.108	-1.432	-2.873	-0.001
5	A	21	THR	0	-0.059	-0.028	4.592	-2.123	-1.957	-0.001	-0.018	-0.146	0.000
6	A	22	ALA	0	0.015	-0.001	6.870	-1.512	-1.512	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.912	-0.963	10.525	21.910	21.910	0.000	0.000	0.000	0.000
8	A	24	HIS	0	0.011	0.011	8.166	-1.082	-1.082	0.000	0.000	0.000	0.000
9	A	25	LEU	0	0.008	-0.012	8.151	-1.466	-1.466	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.057	-0.010	10.783	-1.393	-1.393	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.056	-0.038	13.760	-1.020	-1.020	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.942	-0.960	11.181	19.092	19.092	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.035	-0.009	13.902	-0.614	-0.614	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.054	-0.020	16.189	-0.981	-0.981	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.010	-0.006	19.412	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.046	-0.041	22.621	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.892	-0.945	26.124	9.718	9.718	0.000	0.000	0.000	0.000
18	A	34	MET	0	-0.004	0.017	20.143	0.139	0.139	0.000	0.000	0.000	0.000
19	A	35	ASP	-1	-0.787	-0.862	25.559	10.225	10.225	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.030	0.018	28.858	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	37	TRP	0	-0.074	-0.063	30.571	-0.342	-0.342	0.000	0.000	0.000	0.000
22	A	38	LEU	0	-0.007	0.005	33.698	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.024	-0.026	35.002	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.002	0.024	38.157	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.783	-0.904	37.408	8.256	8.256	0.000	0.000	0.000	0.000
26	A	42	ALA	0	0.053	0.011	40.309	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.706	0.842	35.518	-8.498	-8.498	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.018	0.002	38.456	0.014	0.014	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.031	0.005	41.667	0.005	0.005	0.000	0.000	0.000	0.000
30	A	46	PRO	0	0.021	0.024	44.200	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.060	0.008	48.001	0.004	0.004	0.000	0.000	0.000	0.000
32	A	48	THR	0	-0.023	-0.015	49.446	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.904	-0.962	47.300	6.625	6.625	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.022	0.005	46.417	0.058	0.058	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.897	-0.960	48.520	6.015	6.015	0.000	0.000	0.000	0.000
36	A	52	ALA	0	0.022	0.007	49.504	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	53	TRP	0	-0.007	0.005	40.568	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.048	-0.041	46.261	0.063	0.063	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.029	-0.002	47.956	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.911	0.968	43.388	-7.114	-7.114	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.007	-0.013	41.547	0.090	0.090	0.000	0.000	0.000	0.000
42	A	58	PRO	0	0.054	0.045	44.566	0.081	0.081	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.047	0.009	43.535	0.087	0.087	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.106	-0.076	44.335	0.053	0.053	0.000	0.000	0.000	0.000
45	A	61	GLN	0	-0.012	-0.016	45.993	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.050	0.038	39.822	0.060	0.060	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.008	-0.001	40.092	0.078	0.078	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.754	0.863	30.540	-9.235	-9.235	0.000	0.000	0.000	0.000
49	A	65	TYR	0	0.005	-0.028	31.964	0.272	0.272	0.000	0.000	0.000	0.000
50	A	66	GLY	0	0.051	0.045	35.981	0.113	0.113	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.877	-0.936	37.956	7.703	7.703	0.000	0.000	0.000	0.000
52	A	68	PRO	0	0.022	-0.001	40.512	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	69	GLY	0	-0.020	-0.007	43.164	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	70	SER	0	-0.030	-0.002	41.638	-0.140	-0.140	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.053	-0.021	43.003	0.037	0.037	0.000	0.000	0.000	0.000
56	A	72	ASN	0	-0.071	-0.048	37.140	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.046	0.011	36.821	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.935	-0.951	31.773	9.640	9.640	0.000	0.000	0.000	0.000
59	A	75	PRO	0	-0.002	0.002	31.644	-0.272	-0.272	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.002	0.012	32.934	0.124	0.124	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.009	0.004	32.230	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	78	TRP	0	-0.074	-0.051	32.828	-0.401	-0.401	0.000	0.000	0.000	0.000
63	A	79	ILE	0	0.028	0.032	35.851	0.067	0.067	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.041	-0.040	36.843	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.002	-0.004	38.884	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	82	TYR	0	-0.002	0.004	33.990	0.050	0.050	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.090	0.033	40.442	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	84	GLN	0	0.004	-0.025	41.793	0.224	0.224	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.021	0.014	42.064	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	86	TYR	0	-0.025	-0.002	33.860	0.078	0.078	0.000	0.000	0.000	0.000
71	A	87	SER	0	-0.009	-0.008	35.806	0.120	0.120	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.019	0.004	31.176	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	89	ASN	0	0.031	-0.005	32.885	0.243	0.243	0.000	0.000	0.000	0.000
74	A	90	SER	0	-0.050	-0.010	29.791	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.039	0.020	31.936	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.871	-0.941	27.765	11.002	11.002	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.005	-0.024	26.090	-0.150	-0.150	0.000	0.000	0.000	0.000
78	A	94	GLN	0	0.022	0.020	21.638	0.437	0.437	0.000	0.000	0.000	0.000
79	A	95	GLY	0	0.029	0.016	25.236	0.017	0.017	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.050	-0.022	27.905	-0.211	-0.211	0.000	0.000	0.000	0.000
81	A	97	GLN	0	0.015	-0.011	25.237	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.025	0.034	25.429	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.022	-0.032	26.649	-0.226	-0.226	0.000	0.000	0.000	0.000
84	A	100	TRP	0	-0.018	-0.025	29.025	-0.475	-0.475	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.908	-0.943	24.679	11.148	11.148	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.030	0.022	28.810	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.048	-0.026	30.426	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.085	-0.054	30.685	-0.106	-0.106	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.030	0.015	29.403	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	106	SER	0	-0.046	-0.018	32.436	-0.237	-0.237	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.021	0.017	35.541	-0.206	-0.206	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.909	0.926	37.931	-7.369	-7.369	0.000	0.000	0.000	0.000
93	A	109	PRO	0	-0.003	0.016	39.175	0.061	0.061	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.050	0.025	35.847	0.021	0.021	0.000	0.000	0.000	0.000
95	A	111	THR	0	0.003	0.000	39.847	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	112	PRO	0	0.055	0.014	41.011	0.154	0.154	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.019	0.013	42.320	0.043	0.043	0.000	0.000	0.000	0.000
98	A	114	THR	0	0.011	-0.005	39.155	0.055	0.055	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.001	0.002	35.921	0.162	0.162	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.960	0.988	38.162	-6.643	-6.643	0.000	0.000	0.000	0.000
101	A	117	GLN	0	0.005	0.003	39.802	0.112	0.112	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.019	0.014	33.498	0.062	0.062	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.031	0.009	35.539	0.182	0.182	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.000	0.005	36.743	0.032	0.032	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.049	-0.022	35.153	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	122	HIS	0	0.023	0.011	31.193	0.126	0.126	0.000	0.000	0.000	0.000
107	A	123	HIS	0	-0.009	0.010	33.268	0.131	0.131	0.000	0.000	0.000	0.000
108	A	124	VAL	0	-0.046	-0.008	31.550	0.091	0.091	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.004	-0.010	34.737	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	126	SER	0	0.028	0.019	36.019	-0.173	-0.173	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.008	-0.012	37.823	0.103	0.103	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.766	0.899	35.731	-8.324	-8.324	0.000	0.000	0.000	0.000
113	A	129	TRP	0	-0.010	0.001	41.016	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	130	LEU	0	-0.030	-0.012	39.541	0.115	0.115	0.000	0.000	0.000	0.000
115	A	131	MET	0	0.015	0.013	43.695	-0.234	-0.234	0.000	0.000	0.000	0.000
116	A	132	HIS	0	0.013	-0.001	44.757	0.162	0.162	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.050	-0.035	46.456	-0.202	-0.202	0.000	0.000	0.000	0.000
118	A	134	ALA	0	-0.021	0.000	47.301	0.129	0.129	0.000	0.000	0.000	0.000
119	A	135	PRO	0	0.060	0.038	46.807	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.030	0.012	48.675	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	137	PHE	0	0.048	0.021	51.286	0.067	0.067	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.946	0.964	53.385	-5.445	-5.445	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.013	0.019	45.639	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.765	-0.851	48.719	6.436	6.436	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.031	-0.015	50.132	0.039	0.039	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.011	-0.003	50.277	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	143	TRP	0	0.040	0.013	42.158	0.011	0.011	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.006	0.010	48.038	0.035	0.035	0.000	0.000	0.000	0.000
129	A	145	GLY	0	-0.002	-0.001	50.119	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	ILE	0	0.014	-0.007	45.958	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.008	0.010	46.031	0.067	0.067	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.965	0.971	47.003	-5.869	-5.869	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.007	-0.008	49.706	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.079	-0.029	43.225	0.008	0.008	0.000	0.000	0.000	0.000
135	A	151	VAL	0	-0.023	-0.013	45.922	0.025	0.025	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.889	-0.933	47.612	5.823	5.823	0.000	0.000	0.000	0.000
137	A	153	GLY	0	-0.006	0.011	47.778	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.812	0.900	48.866	-5.936	-5.936	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.029	-0.012	45.845	0.018	0.018	0.000	0.000	0.000	0.000
140	A	156	GLN	0	0.019	0.009	41.304	0.152	0.152	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.009	0.003	37.790	0.122	0.122	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.014	-0.008	41.256	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	159	LYS	1	0.928	0.982	33.617	-8.795	-8.795	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.006	0.006	39.919	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	161	SER	0	0.012	0.009	38.427	0.096	0.096	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.013	0.025	37.053	-0.256	-0.256	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.888	0.938	40.077	-6.616	-6.616	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.017	0.008	39.690	0.176	0.176	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.917	0.964	37.116	-8.198	-8.198	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.924	-0.960	41.278	7.223	7.223	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.013	-0.012	44.252	0.008	0.008	0.000	0.000	0.000	0.000
152	A	168	GLY	0	0.052	0.044	43.939	0.094	0.094	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.838	0.899	43.877	-6.462	-6.462	0.000	0.000	0.000	0.000
154	A	170	GLN	0	-0.043	-0.039	42.257	0.038	0.038	0.000	0.000	0.000	0.000
155	A	171	VAL	0	-0.008	-0.008	39.638	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.040	0.015	42.269	0.072	0.072	0.000	0.000	0.000	0.000
157	A	173	CYS	0	-0.071	-0.040	38.186	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	174	VAL	0	0.042	0.019	41.706	0.035	0.035	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.014	-0.017	35.957	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.027	0.024	41.289	-0.157	-0.157	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.799	-0.915	39.962	7.460	7.460	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.750	-0.837	40.019	7.325	7.325	0.000	0.000	0.000	0.000
163	A	179	PHE	0	-0.072	-0.038	39.048	-0.213	-0.213	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.163	-0.126	42.664	-0.196	-0.196	0.000	0.000	0.000	0.000
165	A	181	ASP	-1	-0.802	-0.895	45.276	6.219	6.219	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.939	0.946	47.582	-5.705	-5.705	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.017	-0.007	50.267	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	184	GLY	0	0.128	0.079	48.142	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.059	-0.025	46.059	0.043	0.043	0.000	0.000	0.000	0.000
170	A	186	LEU	0	-0.015	-0.028	48.329	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.880	-0.927	51.046	5.928	5.928	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.032	0.018	47.443	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.825	-0.875	49.442	5.834	5.834	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.013	-0.020	51.459	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.003	0.004	50.874	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	192	ILE	0	-0.010	0.001	47.511	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.738	0.834	51.756	-5.897	-5.897	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.004	0.007	55.300	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.014	0.013	52.927	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.040	-0.022	54.961	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.016	0.005	51.002	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.931	0.956	54.353	-5.241	-5.241	0.000	0.000	0.000	0.000
183	A	199	CYS	0	-0.063	-0.019	50.815	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.012	0.003	49.383	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.019	0.027	48.132	0.106	0.106	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.041	-0.030	45.186	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.062	0.011	41.954	0.156	0.156	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.886	0.954	36.423	-8.049	-8.049	0.000	0.000	0.000	0.000
189	A	205	PRO	0	0.044	0.017	38.697	0.110	0.110	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.796	-0.868	33.790	8.628	8.628	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.069	0.049	33.581	0.231	0.231	0.000	0.000	0.000	0.000
192	A	208	TYR	0	-0.016	-0.007	33.392	0.173	0.173	0.000	0.000	0.000	0.000
193	A	209	THR	0	-0.047	-0.026	31.479	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	210	TYR	0	0.043	0.012	28.180	0.262	0.262	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.026	-0.008	28.814	0.310	0.310	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.017	0.013	30.549	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.032	-0.002	31.321	-0.196	-0.196	0.000	0.000	0.000	0.000
198	A	214	TYR	0	-0.030	-0.030	29.765	-0.259	-0.259	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.951	0.964	35.164	-8.283	-8.283	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.027	0.010	37.598	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	217	ASN	0	0.021	0.030	36.380	0.166	0.166	0.000	0.000	0.000	0.000
202	A	218	ARG	1	1.015	1.012	32.179	-9.041	-9.041	0.000	0.000	0.000	0.000
203	A	219	TRP	0	0.013	0.003	31.577	-0.180	-0.180	0.000	0.000	0.000	0.000
204	A	220	HIS	0	-0.069	-0.036	38.393	-0.260	-0.260	0.000	0.000	0.000	0.000
205	A	221	LEU	0	0.031	0.022	38.293	-0.207	-0.207	0.000	0.000	0.000	0.000
206	A	222	CYS	0	-0.044	-0.015	40.883	0.041	0.041	0.000	0.000	0.000	0.000
207	A	223	PRO	0	-0.010	-0.011	39.120	0.047	0.047	0.000	0.000	0.000	0.000
208	A	224	THR	0	-0.044	-0.031	40.645	0.152	0.152	0.000	0.000	0.000	0.000
209	A	225	LEU	0	0.041	0.028	42.631	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	226	TYR	0	0.020	0.016	45.130	-0.195	-0.195	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.901	-0.943	47.297	6.109	6.109	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.010	-0.003	49.938	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.866	0.906	52.378	-5.742	-5.742	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.067	0.029	55.233	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.006	-0.031	58.028	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	232	LEU	0	-0.045	-0.013	61.224	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.049	0.030	64.076	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.000	-0.007	67.060	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	235	SER	0	-0.004	-0.008	68.212	0.056	0.056	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.044	0.040	67.939	0.031	0.031	0.000	0.000	0.000	0.000
221	A	237	ARG	1	0.865	0.911	60.563	-5.029	-5.029	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.057	0.036	61.389	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.092	-0.041	55.251	0.035	0.035	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.902	0.942	57.406	-5.298	-5.298	0.000	0.000	0.000	0.000
225	A	241	VAL	0	0.026	0.010	51.727	0.077	0.077	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.014	0.000	52.882	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.788	-0.910	49.479	6.373	6.373	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.882	0.927	47.402	-6.351	-6.351	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.037	-0.012	46.789	0.059	0.059	0.000	0.000	0.000	0.000
230	A	246	ASN	0	-0.082	-0.042	48.531	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.062	-0.027	51.933	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	248	VAL	0	0.062	0.029	53.895	-0.107	-0.107	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.902	-0.926	54.685	5.263	5.263	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.016	-0.005	50.924	-0.069	-0.069	0.000	0.000	0.000	0.000

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