FMO DATABASE

FMODB ID: K3V83

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	OptHSide
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	-2358287.231433
FMO2-HF: Nuclear repulsion	2277460.63314
FMO2-HF: Total energy	-80826.598294
FMO2-MP2: Total energy	-81064.601618

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.
-20.868	-13.615	4.844	-5.961	-6.136	-0.059

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 : -0.027 / q_NPA : -0.030

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	0.042	0.029	3.101	-2.499	0.733	-0.004	-1.554	-1.674	0.002
4	A	6	GLU	-1	-0.769	-0.898	2.078	-18.934	-15.252	4.849	-4.378	-4.153	-0.061
5	A	7	TYR	0	-0.004	0.032	4.543	0.501	0.840	-0.001	-0.029	-0.309	0.000
6	A	8	LEU	0	-0.011	0.004	6.879	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.893	0.928	7.440	0.851	0.851	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.016	-0.017	8.233	0.142	0.142	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.053	-0.001	10.608	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.040	0.004	12.523	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.859	-0.916	12.540	-0.229	-0.229	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.132	-0.092	14.064	0.026	0.026	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.051	-0.028	16.176	0.017	0.017	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.049	-0.011	17.650	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.991	-0.990	19.990	0.034	0.034	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.024	-0.013	22.092	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.793	-0.892	24.001	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.005	-0.014	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.020	0.011	28.165	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.006	-0.013	22.892	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.021	-0.014	23.465	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.793	0.866	24.531	0.010	0.010	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.006	0.002	25.831	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.798	0.871	18.128	0.103	0.103	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.916	-0.949	22.600	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.850	-0.922	24.508	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.040	-0.033	23.073	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.004	0.008	21.290	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.957	-0.972	22.816	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.098	-0.050	26.221	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.042	-0.006	23.223	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.081	-0.040	23.713	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.006	-0.010	20.299	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.023	0.007	19.398	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.004	0.011	17.194	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.778	-0.865	12.685	-0.281	-0.281	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.730	-0.836	15.540	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.002	0.009	11.940	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.022	-0.041	15.026	0.020	0.020	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.000	0.000	17.082	0.019	0.019	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.008	-0.018	18.498	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.010	0.007	18.305	0.012	0.012	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.032	-0.022	20.580	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.000	-0.016	23.228	0.006	0.006	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.031	-0.018	22.729	0.008	0.008	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.002	0.016	23.102	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.021	0.010	26.446	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.010	0.012	28.274	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.099	-0.059	27.628	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.060	-0.037	29.457	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.036	0.006	31.863	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.052	0.033	35.656	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.066	-0.046	37.392	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.027	-0.013	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.072	-0.035	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.000	-0.014	39.043	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.025	0.015	35.883	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.015	0.002	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.024	-0.016	31.626	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.009	0.016	28.349	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.037	-0.031	28.615	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.049	0.010	24.598	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.064	0.035	25.731	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.027	0.027	24.463	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.026	-0.028	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.029	0.012	28.622	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.040	0.028	20.867	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.001	-0.006	22.950	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.022	-0.018	25.016	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.008	0.007	26.925	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.031	-0.018	20.367	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.013	-0.004	25.639	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.057	-0.042	27.981	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.003	0.014	26.537	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.003	0.009	29.232	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.063	-0.023	30.077	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.043	0.032	32.793	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.846	-0.940	36.303	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.119	-0.046	38.706	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.016	-0.012	36.516	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.040	-0.025	37.591	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.030	0.036	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.040	-0.029	34.343	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.013	0.006	32.482	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.027	-0.022	32.310	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.741	-0.868	30.940	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.013	-0.008	33.015	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.869	-0.925	33.414	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.030	-0.026	35.457	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.845	-0.941	32.392	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	93	HIS	1	0.924	0.952	30.911	0.052	0.052	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.031	0.044	33.016	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.860	0.917	35.775	0.019	0.019	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.040	0.017	30.614	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.007	0.012	31.727	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.884	0.922	32.685	0.027	0.027	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.060	-0.016	34.577	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.074	0.053	28.732	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.016	-0.015	30.554	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.922	0.962	34.213	0.014	0.014	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.908	-0.932	33.505	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.044	0.039	31.968	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.007	-0.004	33.865	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.036	-0.018	31.304	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.002	-0.003	37.220	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.024	-0.021	39.334	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.047	-0.009	41.016	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.894	0.968	35.559	0.022	0.022	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.007	0.018	35.065	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.901	0.957	36.967	0.033	0.033	0.000	0.000	0.000	0.000
111	A	113	PHE	0	-0.001	-0.016	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.025	-0.006	36.900	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.027	-0.012	37.081	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.042	-0.021	37.127	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.955	0.966	35.339	0.041	0.041	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.073	0.010	31.453	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.004	-0.011	32.733	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.860	-0.889	36.032	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.003	-0.019	37.247	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	MET	0	0.025	0.030	32.971	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.035	0.004	38.184	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.846	0.896	41.366	0.033	0.033	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.033	0.010	37.458	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.013	0.008	41.502	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ASN	0	0.033	-0.006	40.589	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.886	-0.953	39.280	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.017	0.002	39.244	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.002	-0.004	34.612	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.066	0.051	32.473	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.007	-0.001	26.520	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.008	0.001	29.188	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.043	0.027	21.318	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.002	-0.005	25.242	0.007	0.007	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.044	-0.033	19.662	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.035	-0.028	24.323	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.036	0.007	24.010	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.025	0.000	22.650	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.021	-0.017	24.755	0.006	0.006	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.897	-0.926	28.019	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.008	0.004	22.956	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.885	0.942	27.576	0.058	0.058	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.016	0.009	30.296	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.017	0.003	27.383	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.012	0.009	28.396	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.813	-0.872	31.028	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.052	-0.025	34.177	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.020	-0.009	31.618	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.002	0.018	30.436	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.007	0.003	34.508	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.019	0.018	35.713	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.012	0.012	30.622	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.881	0.970	35.279	0.032	0.032	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.871	0.901	34.937	0.034	0.034	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.041	-0.015	33.024	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.028	-0.008	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.004	-0.004	26.711	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.008	0.016	26.921	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.014	-0.023	21.761	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.015	-0.014	22.728	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.047	0.009	19.193	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.830	-0.916	16.059	-0.221	-0.221	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.004	0.006	17.630	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.042	-0.017	15.934	0.012	0.012	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.009	0.004	16.266	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.857	-0.945	11.194	-0.410	-0.410	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.067	-0.023	12.158	0.013	0.013	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.099	-0.059	14.555	0.015	0.015	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.046	-0.022	16.392	0.013	0.013	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.008	-0.009	18.627	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.734	-0.838	18.074	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.036	-0.020	20.620	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.056	-0.049	20.052	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.894	0.940	15.228	0.175	0.175	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.870	0.947	21.795	0.082	0.082	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.797	-0.903	23.493	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.757	0.837	24.338	0.102	0.102	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.763	-0.876	23.363	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.024	0.022	21.299	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.058	-0.023	22.898	0.005	0.005	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.016	0.020	26.262	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.048	0.011	21.652	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	ARG	0	0.026	0.024	22.254	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.929	-0.961	24.325	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.032	0.016	25.220	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.783	-0.864	21.999	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.869	-0.939	24.560	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.036	-0.044	27.289	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.022	-0.013	25.227	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.698	0.829	23.692	0.076	0.076	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.084	-0.041	27.853	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.030	-0.004	30.822	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.882	-0.941	32.377	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.046	-0.023	34.850	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.011	-0.011	30.244	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.035	-0.011	27.682	0.002	0.002	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.038	0.009	23.284	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.013	0.002	21.037	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.841	0.905	18.051	0.087	0.087	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.003	-0.008	15.525	0.007	0.007	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.001	0.003	9.950	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.006	0.000	10.746	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.032	0.026	12.176	0.036	0.036	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.023	0.020	11.428	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.020	-0.016	13.431	0.036	0.036	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.028	-0.007	14.705	0.018	0.018	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.046	0.012	17.583	0.012	0.012	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.024	-0.012	20.821	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.021	0.007	23.270	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.015	-0.016	26.615	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.835	0.916	29.180	0.043	0.043	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.051	0.040	32.865	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.019	0.009	33.996	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-1.030	-1.017	36.998	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	216	HIS	0	0.025	0.008	34.492	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.005	0.015	39.629	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	HIS	0	0.008	0.006	38.095	-0.001	-0.001	0.000	0.000	0.000	0.000

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