FMO DATABASE

FMODB ID: Q1LMY

Calculation Name: 3DR5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DR5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NRD3

Base Structure: X-ray

Registration Date: 2023-03-14

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357614.428109
FMO2-HF: Nuclear repulsion	2276788.919259
FMO2-HF: Total energy	-80825.50885
FMO2-MP2: Total energy	-81063.540788

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-18.354	-11.655	3.366	-4.718	-5.348	-0.041

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.011

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	5	PHE	0	0.044	0.030	3.349	-3.546	-0.411	0.000	-1.539	-1.597	0.003
4	A	6	GLU	-1	-0.827	-0.931	2.213	-14.883	-11.638	3.367	-3.159	-3.453	-0.044
5	A	7	TYR	0	0.006	0.054	4.727	0.201	0.520	-0.001	-0.020	-0.298	0.000
6	A	8	LEU	0	0.002	0.010	6.680	-0.267	-0.267	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.954	0.975	6.735	0.433	0.433	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.031	-0.041	8.169	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.040	-0.006	10.648	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.032	0.000	12.600	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.910	-0.965	13.019	0.013	0.013	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.140	-0.079	14.238	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.046	-0.026	16.211	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.052	-0.012	17.757	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.992	-0.991	20.079	0.119	0.119	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.030	-0.015	21.957	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.779	-0.887	24.054	0.068	0.068	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.002	-0.011	26.021	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.014	0.004	28.192	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.004	-0.006	22.953	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.022	-0.016	23.483	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.909	0.954	24.551	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.011	-0.006	25.885	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.813	0.894	18.095	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.928	-0.962	22.587	0.011	0.011	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.826	-0.910	24.485	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.054	-0.041	23.046	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.013	0.004	21.275	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.942	-0.966	22.775	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.100	-0.052	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.042	-0.009	23.170	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.091	-0.047	23.675	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.005	-0.007	20.291	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.031	0.007	19.414	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.006	0.008	17.271	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.794	-0.882	12.423	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.738	-0.853	15.599	0.117	0.117	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.001	0.007	11.739	0.011	0.011	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.018	-0.028	15.065	0.010	0.010	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.007	0.001	17.212	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.005	-0.012	18.376	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.011	0.004	18.668	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.035	-0.025	20.743	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.003	-0.013	23.373	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.030	-0.010	22.915	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.012	-0.006	23.421	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.015	0.017	26.618	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.005	0.008	28.441	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.110	-0.049	27.395	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.040	-0.031	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.027	-0.005	32.041	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.052	0.034	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.056	-0.035	37.557	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.035	-0.017	40.735	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.086	-0.053	36.550	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.009	-0.007	39.100	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.030	0.017	36.025	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.019	0.001	30.916	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.016	-0.009	31.753	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.003	0.011	28.452	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.032	-0.031	28.710	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.040	0.007	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.055	0.029	25.802	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.036	0.034	24.513	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.021	-0.026	26.101	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.028	0.011	28.680	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.047	0.030	20.870	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.001	-0.004	23.099	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.021	-0.019	25.098	0.006	0.006	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.009	0.009	26.923	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.046	-0.028	20.463	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.008	-0.001	25.748	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.064	-0.046	28.104	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.015	0.021	26.440	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.023	-0.001	29.379	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.058	-0.029	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.031	0.030	32.938	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.882	-0.950	36.454	0.040	0.040	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.120	-0.052	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.005	0.005	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.047	-0.028	37.717	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.030	0.034	30.802	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.038	-0.037	34.461	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.021	-0.002	32.574	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.017	-0.012	32.383	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.744	-0.871	31.134	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.036	-0.018	33.019	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.843	-0.908	33.156	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.036	-0.030	35.473	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.918	-0.964	33.391	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	HIS	1	0.915	0.941	30.113	0.018	0.018	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.023	0.026	33.028	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.876	0.920	35.803	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.054	0.023	30.460	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.011	0.015	31.764	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.892	0.937	32.723	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.059	-0.017	34.516	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.096	0.070	28.716	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.036	-0.021	30.574	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.908	0.957	34.272	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.969	-0.987	33.627	0.031	0.031	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.031	0.032	32.010	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.008	-0.004	33.924	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.036	-0.018	31.315	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.012	-0.030	37.302	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.024	-0.018	39.421	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.024	0.019	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.920	0.974	35.543	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.024	0.027	34.911	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.913	0.973	37.065	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	113	PHE	0	-0.009	-0.013	33.151	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.021	-0.008	36.965	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.009	-0.008	37.138	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.024	-0.019	37.176	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.988	1.013	35.388	0.017	0.017	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.061	0.004	31.542	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.011	-0.014	32.888	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.897	-0.920	36.104	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.019	-0.027	37.376	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	MET	0	0.020	0.021	32.869	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.040	-0.008	38.282	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.875	0.917	41.452	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.046	0.006	37.625	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.006	0.002	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ASN	0	0.047	0.000	40.726	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.926	-0.971	39.483	0.016	0.016	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.003	0.011	39.401	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.016	-0.004	34.734	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.075	0.061	32.591	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.008	-0.003	26.639	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.011	0.003	29.331	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.045	0.030	21.440	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.002	-0.007	25.350	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.032	-0.017	19.956	0.008	0.008	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.023	-0.021	24.391	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.045	0.023	24.059	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.062	0.015	22.685	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.036	-0.023	24.803	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.922	-0.953	28.050	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.033	-0.008	23.044	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.981	0.997	27.659	0.020	0.020	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.026	0.017	30.391	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.009	-0.004	27.603	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.007	0.010	28.500	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.864	-0.931	31.147	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.054	-0.025	34.275	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.015	-0.013	31.734	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.002	0.012	30.684	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.017	-0.007	34.649	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.022	0.018	35.636	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.010	0.014	30.805	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.907	0.979	35.432	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.908	0.939	35.109	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.045	-0.018	33.215	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.021	-0.007	32.122	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.002	-0.003	26.844	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.002	0.018	27.043	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.017	-0.021	21.873	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.021	-0.016	22.798	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.052	0.008	19.308	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.856	-0.939	16.262	-0.084	-0.084	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.008	0.002	17.707	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.035	-0.001	16.051	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.010	0.003	16.305	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.861	-0.951	11.158	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.077	-0.029	12.216	0.017	0.017	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.098	-0.049	14.633	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.061	-0.039	16.422	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.003	-0.017	18.608	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.832	-0.919	17.436	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.053	-0.024	20.588	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.024	-0.017	20.022	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.974	0.994	15.075	0.196	0.196	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.889	0.956	21.803	0.098	0.098	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.806	-0.908	23.206	-0.110	-0.110	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.770	0.858	23.693	0.092	0.092	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.763	-0.888	23.310	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.011	0.013	21.156	0.009	0.009	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.044	-0.019	22.923	0.010	0.010	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.012	0.024	26.300	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.041	0.008	21.724	0.005	0.005	0.000	0.000	0.000	0.000
182	A	184	ARG	0	0.029	0.031	21.984	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.919	-0.950	24.403	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.020	0.016	25.231	0.005	0.005	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.812	-0.892	22.143	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.991	-1.003	24.678	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.032	-0.022	27.410	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.006	-0.008	25.223	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.787	0.867	23.850	0.011	0.011	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.082	-0.035	28.006	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.002	0.011	30.792	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.928	-0.966	32.545	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.045	-0.021	34.969	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.008	0.006	30.194	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.052	-0.020	27.743	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.031	0.009	23.410	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.019	0.001	21.171	0.004	0.004	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.867	0.930	18.278	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.009	-0.012	15.708	0.021	0.021	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.010	0.010	10.172	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.000	-0.001	10.916	0.017	0.017	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.034	0.028	12.281	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.023	0.029	11.518	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.009	-0.025	13.502	0.015	0.015	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.021	-0.005	14.827	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.040	0.012	17.722	0.016	0.016	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.025	-0.011	20.966	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.032	0.008	23.433	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.033	-0.025	26.783	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.852	0.927	29.358	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.039	0.030	33.044	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.006	-0.014	34.188	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-1.027	-1.011	37.195	0.013	0.013	0.000	0.000	0.000	0.000
214	A	216	HIS	0	0.018	0.002	34.832	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.036	0.032	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.020	-0.009	38.188	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)