FMO DATABASE

FMODB ID: NN84Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2670963.115411
FMO2-HF: Nuclear repulsion	2581574.970752
FMO2-HF: Total energy	-89388.144658
FMO2-MP2: Total energy	-89650.689882

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.
20.145	23.049	0.995	-1.251	-2.649	0.002

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 : -0.963 / 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	19	GLY	0	0.015	0.017	3.880	-4.509	-3.072	-0.007	-0.625	-0.806	0.002
4	A	20	PHE	0	-0.040	-0.028	2.270	-2.956	-1.652	1.003	-0.604	-1.703	0.000
5	A	21	THR	0	-0.053	-0.030	4.728	-2.095	-1.932	-0.001	-0.022	-0.140	0.000
6	A	22	ALA	0	0.008	0.001	6.909	-1.321	-1.321	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.919	-0.973	10.303	21.911	21.911	0.000	0.000	0.000	0.000
8	A	24	HIS	0	-0.051	-0.024	8.044	-0.935	-0.935	0.000	0.000	0.000	0.000
9	A	25	LEU	0	-0.011	-0.010	7.666	-1.657	-1.657	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.041	-0.015	10.772	-1.391	-1.391	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.036	-0.020	13.548	-1.268	-1.268	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.896	-0.940	11.246	20.788	20.788	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.022	-0.005	13.753	-0.675	-0.675	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.060	-0.017	16.059	-1.112	-1.112	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.000	-0.017	19.235	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.047	-0.035	22.532	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.857	-0.932	26.119	9.591	9.591	0.000	0.000	0.000	0.000
18	A	34	MET	0	0.008	0.019	20.315	0.219	0.219	0.000	0.000	0.000	0.000
19	A	35	ASP	-1	-0.786	-0.848	25.801	10.393	10.393	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.013	0.006	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	37	TRP	0	-0.047	-0.046	30.510	-0.340	-0.340	0.000	0.000	0.000	0.000
22	A	38	LEU	0	0.011	0.018	33.806	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.017	-0.020	34.875	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.032	0.025	38.156	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.744	-0.850	38.186	8.275	8.275	0.000	0.000	0.000	0.000
26	A	42	ALA	0	0.042	0.022	40.639	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.717	0.834	35.505	-8.625	-8.625	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.049	-0.035	38.360	0.022	0.022	0.000	0.000	0.000	0.000
29	A	45	THR	0	-0.018	-0.010	41.477	0.027	0.027	0.000	0.000	0.000	0.000
30	A	46	PRO	0	0.022	0.017	44.132	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.047	0.011	47.990	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	48	THR	0	-0.021	-0.014	49.368	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.914	-0.959	47.426	6.660	6.660	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.020	0.009	46.146	0.059	0.059	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.779	-0.879	48.282	6.082	6.082	0.000	0.000	0.000	0.000
36	A	52	ALA	0	0.001	0.008	49.588	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	53	TRP	0	-0.018	-0.013	40.626	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.024	-0.021	46.018	0.076	0.076	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.031	-0.011	47.812	0.000	0.000	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.890	0.958	42.784	-7.304	-7.304	0.000	0.000	0.000	0.000
41	A	57	TYR	0	0.006	0.002	41.256	0.097	0.097	0.000	0.000	0.000	0.000
42	A	58	PRO	0	0.044	0.037	44.650	0.070	0.070	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.034	0.006	43.714	0.072	0.072	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.105	-0.076	44.511	0.095	0.095	0.000	0.000	0.000	0.000
45	A	61	GLN	0	-0.029	-0.016	45.949	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.039	0.028	39.826	0.076	0.076	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.024	-0.015	40.187	0.086	0.086	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.734	0.833	30.368	-9.406	-9.406	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.025	-0.033	32.462	0.166	0.166	0.000	0.000	0.000	0.000
50	A	66	GLY	0	0.073	0.068	35.944	0.093	0.093	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.813	-0.886	38.125	7.785	7.785	0.000	0.000	0.000	0.000
52	A	68	PRO	0	0.019	0.001	40.680	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.006	0.007	43.440	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	70	SER	0	-0.034	0.001	41.543	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	71	PRO	0	-0.056	-0.015	42.878	0.020	0.020	0.000	0.000	0.000	0.000
56	A	72	ASN	0	-0.068	-0.065	37.414	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.004	-0.021	36.507	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.853	-0.900	32.731	9.290	9.290	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.006	0.002	31.478	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.029	-0.008	33.152	0.108	0.108	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.013	0.012	31.955	-0.160	-0.160	0.000	0.000	0.000	0.000
62	A	78	TRP	0	-0.081	-0.060	32.730	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	79	ILE	0	0.028	0.025	35.703	0.062	0.062	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.047	-0.037	36.786	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.004	0.000	38.843	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	82	TYR	0	-0.006	-0.001	34.314	0.065	0.065	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.096	0.041	40.506	-0.113	-0.113	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.009	-0.022	42.068	0.197	0.197	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.031	0.017	42.271	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	86	TYR	0	-0.022	-0.005	33.722	0.123	0.123	0.000	0.000	0.000	0.000
71	A	87	SER	0	0.008	-0.001	35.537	0.131	0.131	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.029	-0.002	31.061	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	89	ASN	0	0.025	-0.001	32.812	0.208	0.208	0.000	0.000	0.000	0.000
74	A	90	SER	0	-0.033	-0.006	30.198	-0.311	-0.311	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.043	0.024	32.306	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.823	-0.918	27.531	11.432	11.432	0.000	0.000	0.000	0.000
77	A	93	VAL	0	-0.032	-0.035	26.607	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	94	GLN	0	0.032	0.027	22.199	0.491	0.491	0.000	0.000	0.000	0.000
79	A	95	GLY	0	0.032	0.015	25.514	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.072	-0.042	28.305	-0.270	-0.270	0.000	0.000	0.000	0.000
81	A	97	GLN	0	-0.041	-0.042	24.987	0.030	0.030	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.065	0.044	25.385	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.021	-0.020	26.906	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	100	TRP	0	-0.021	-0.016	29.434	-0.502	-0.502	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.889	-0.949	24.503	11.540	11.540	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.035	0.029	28.975	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.029	-0.009	30.720	-0.351	-0.351	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.037	-0.030	31.226	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	105	THR	0	-0.026	-0.010	29.804	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	106	SER	0	-0.070	-0.046	32.222	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.013	0.004	35.511	-0.241	-0.241	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.923	0.966	37.663	-7.518	-7.518	0.000	0.000	0.000	0.000
93	A	109	PRO	0	-0.018	-0.008	39.336	0.067	0.067	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.022	0.021	35.528	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	111	THR	0	-0.004	-0.007	39.852	-0.155	-0.155	0.000	0.000	0.000	0.000
96	A	112	PRO	0	0.066	0.021	40.951	0.159	0.159	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.016	0.022	42.225	0.058	0.058	0.000	0.000	0.000	0.000
98	A	114	THR	0	0.015	-0.002	38.838	0.098	0.098	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.016	0.012	36.124	0.169	0.169	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.905	0.961	38.364	-6.658	-6.658	0.000	0.000	0.000	0.000
101	A	117	GLN	0	0.014	0.002	40.289	0.091	0.091	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.004	0.018	33.627	0.082	0.082	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.013	-0.001	35.845	0.185	0.185	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.010	-0.001	37.236	0.069	0.069	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.052	-0.028	35.286	0.006	0.006	0.000	0.000	0.000	0.000
106	A	122	HIS	0	0.008	0.007	31.564	0.138	0.138	0.000	0.000	0.000	0.000
107	A	123	HIS	0	0.001	-0.002	33.604	0.130	0.130	0.000	0.000	0.000	0.000
108	A	124	VAL	0	-0.058	-0.009	31.774	0.037	0.037	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.012	-0.019	34.934	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	126	SER	0	0.037	0.020	35.915	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.004	-0.019	38.118	0.065	0.065	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.753	0.885	36.039	-8.383	-8.383	0.000	0.000	0.000	0.000
113	A	129	TRP	0	-0.011	-0.001	41.248	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	130	LEU	0	-0.043	-0.011	39.779	0.157	0.157	0.000	0.000	0.000	0.000
115	A	131	MET	0	0.005	0.014	43.950	-0.251	-0.251	0.000	0.000	0.000	0.000
116	A	132	HIS	0	0.055	0.031	45.006	0.151	0.151	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.038	-0.018	46.720	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.014	0.015	47.207	0.134	0.134	0.000	0.000	0.000	0.000
119	A	135	PRO	0	0.026	0.022	46.566	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.041	0.011	48.421	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	137	PHE	0	0.049	0.023	51.261	0.056	0.056	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.944	0.964	53.334	-5.489	-5.489	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.015	0.021	45.457	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.754	-0.854	48.645	6.464	6.464	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.028	-0.007	49.977	0.027	0.027	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.011	-0.013	49.944	0.004	0.004	0.000	0.000	0.000	0.000
127	A	143	TRP	0	0.013	0.007	41.715	0.022	0.022	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.033	0.014	47.853	0.051	0.051	0.000	0.000	0.000	0.000
129	A	145	GLY	0	-0.011	-0.007	50.047	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	146	ILE	0	-0.017	-0.020	45.950	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.010	0.010	45.908	0.073	0.073	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.848	0.885	46.889	-5.942	-5.942	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.011	0.004	49.483	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.060	-0.022	43.091	0.005	0.005	0.000	0.000	0.000	0.000
135	A	151	VAL	0	-0.023	-0.007	45.700	0.055	0.055	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.868	-0.916	47.512	5.913	5.913	0.000	0.000	0.000	0.000
137	A	153	GLY	0	-0.012	0.009	47.562	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.789	0.871	48.651	-5.976	-5.976	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.036	-0.012	45.794	0.003	0.003	0.000	0.000	0.000	0.000
140	A	156	GLN	0	0.009	-0.007	41.405	0.164	0.164	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.009	-0.004	37.616	0.152	0.152	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.011	0.004	41.046	-0.118	-0.118	0.000	0.000	0.000	0.000
143	A	159	LYS	1	0.885	0.950	33.710	-8.831	-8.831	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.007	0.005	40.128	-0.195	-0.195	0.000	0.000	0.000	0.000
145	A	161	SER	0	0.016	0.024	38.346	0.132	0.132	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.026	0.027	37.161	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.890	0.940	39.870	-6.616	-6.616	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.031	0.020	39.885	0.174	0.174	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.819	0.898	37.288	-8.254	-8.254	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.891	-0.949	41.150	7.335	7.335	0.000	0.000	0.000	0.000
151	A	167	GLY	0	-0.039	-0.013	44.450	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	168	GLY	0	0.000	0.000	43.897	0.072	0.072	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.804	0.871	43.883	-6.551	-6.551	0.000	0.000	0.000	0.000
154	A	170	GLN	0	-0.028	-0.021	42.125	0.051	0.051	0.000	0.000	0.000	0.000
155	A	171	VAL	0	-0.013	-0.019	39.577	-0.201	-0.201	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.029	0.006	42.243	0.070	0.070	0.000	0.000	0.000	0.000
157	A	173	CYS	0	-0.064	-0.036	38.460	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	174	VAL	0	0.037	0.011	41.773	0.016	0.016	0.000	0.000	0.000	0.000
159	A	175	TYR	0	0.010	-0.009	35.261	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	176	THR	0	-0.045	-0.018	41.241	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.759	-0.876	39.826	7.495	7.495	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.762	-0.855	40.140	7.473	7.473	0.000	0.000	0.000	0.000
163	A	179	PHE	0	-0.034	0.000	38.968	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.127	-0.094	42.643	-0.216	-0.216	0.000	0.000	0.000	0.000
165	A	181	ASP	-1	-0.747	-0.865	45.348	6.199	6.199	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.933	0.956	48.080	-5.668	-5.668	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.036	-0.009	50.528	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	184	GLY	0	0.116	0.051	48.319	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.032	-0.009	46.117	0.022	0.022	0.000	0.000	0.000	0.000
170	A	186	LEU	0	0.004	-0.004	48.655	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.900	-0.939	51.309	5.920	5.920	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.040	0.012	47.545	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.805	-0.841	49.574	5.876	5.876	0.000	0.000	0.000	0.000
174	A	190	SER	0	0.001	-0.016	51.697	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	191	ALA	0	-0.002	0.004	50.654	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	192	ILE	0	-0.007	-0.003	47.515	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.730	0.823	51.682	-5.927	-5.927	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.009	0.003	55.368	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.002	0.021	52.613	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.006	-0.006	54.546	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.046	-0.013	50.677	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.932	0.966	54.064	-5.286	-5.286	0.000	0.000	0.000	0.000
183	A	199	CYS	0	-0.059	-0.021	50.772	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.025	-0.009	49.486	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.024	0.027	48.508	0.089	0.089	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.030	-0.032	44.986	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.076	0.016	42.052	0.137	0.137	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.826	0.908	36.533	-8.118	-8.118	0.000	0.000	0.000	0.000
189	A	205	PRO	0	0.032	0.025	38.566	0.127	0.127	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.772	-0.861	33.926	8.736	8.736	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.043	0.037	33.669	0.252	0.252	0.000	0.000	0.000	0.000
192	A	208	TYR	0	-0.019	-0.024	33.765	0.145	0.145	0.000	0.000	0.000	0.000
193	A	209	THR	0	-0.053	-0.031	31.497	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	210	TYR	0	0.063	0.013	28.417	0.260	0.260	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.011	0.023	28.831	0.325	0.325	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.024	0.025	30.748	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.016	0.024	31.398	-0.229	-0.229	0.000	0.000	0.000	0.000
198	A	214	TYR	0	-0.011	-0.019	29.840	-0.304	-0.304	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.981	0.975	35.942	-8.255	-8.255	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.005	0.010	36.916	-0.180	-0.180	0.000	0.000	0.000	0.000
201	A	217	ASN	0	0.004	0.002	36.872	0.189	0.189	0.000	0.000	0.000	0.000
202	A	218	ARG	1	1.029	1.020	31.339	-9.225	-9.225	0.000	0.000	0.000	0.000
203	A	219	TRP	0	0.009	0.004	31.596	-0.184	-0.184	0.000	0.000	0.000	0.000
204	A	220	HIS	0	-0.057	-0.031	38.479	-0.274	-0.274	0.000	0.000	0.000	0.000
205	A	221	LEU	0	0.000	0.013	37.947	-0.197	-0.197	0.000	0.000	0.000	0.000
206	A	222	CYS	0	-0.010	0.002	41.275	0.029	0.029	0.000	0.000	0.000	0.000
207	A	223	PRO	0	-0.028	-0.011	39.551	0.057	0.057	0.000	0.000	0.000	0.000
208	A	224	THR	0	-0.031	-0.028	40.537	0.207	0.207	0.000	0.000	0.000	0.000
209	A	225	LEU	0	0.018	0.028	43.041	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	226	TYR	0	0.019	-0.003	45.140	-0.204	-0.204	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.805	-0.880	47.310	6.190	6.190	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.009	-0.008	49.938	-0.152	-0.152	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.856	0.896	52.019	-5.827	-5.827	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.046	0.033	55.466	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	231	GLN	0	0.006	-0.001	58.177	-0.094	-0.094	0.000	0.000	0.000	0.000
216	A	232	LEU	0	-0.039	-0.021	61.265	0.004	0.004	0.000	0.000	0.000	0.000
217	A	233	GLY	0	0.039	0.027	64.421	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.005	0.003	67.854	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	235	SER	0	-0.001	-0.008	68.514	0.060	0.060	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.029	0.032	68.246	0.047	0.047	0.000	0.000	0.000	0.000
221	A	237	ARG	1	0.859	0.913	61.029	-5.049	-5.049	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.065	0.032	61.764	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.062	-0.057	55.405	0.028	0.028	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.795	0.879	57.562	-5.293	-5.293	0.000	0.000	0.000	0.000
225	A	241	VAL	0	0.030	0.009	52.054	0.080	0.080	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.027	-0.004	52.966	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.767	-0.871	49.829	6.436	6.436	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.847	0.892	47.447	-6.388	-6.388	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.039	-0.017	46.451	0.063	0.063	0.000	0.000	0.000	0.000
230	A	246	ASN	0	-0.078	-0.063	48.391	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.056	-0.022	51.802	-0.103	-0.103	0.000	0.000	0.000	0.000
232	A	248	VAL	0	0.025	0.016	53.946	-0.124	-0.124	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.826	-0.878	54.704	5.347	5.347	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.030	-0.017	50.933	-0.055	-0.055	0.000	0.000	0.000	0.000

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