FMO DATABASE

FMODB ID: RY8J8

Calculation Name: 3CRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CRA

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEY3

Base Structure: X-ray

Registration Date: 2023-09-27

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2709302.225793
FMO2-HF: Nuclear repulsion	2609336.403317
FMO2-HF: Total energy	-99965.822476
FMO2-MP2: Total energy	-100255.281066

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:2:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-8.661	-2.407	0.809	-2.917	-4.146	-0.011

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.006

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	4	ILE	0	0.056	0.034	2.327	-2.909	-0.505	0.540	-1.207	-1.737	0.001
4	A	5	ASP	-1	-0.844	-0.928	3.036	-3.560	0.032	0.270	-1.692	-2.170	-0.012
5	A	6	ARG	1	0.886	0.951	4.777	-2.214	-1.956	-0.001	-0.018	-0.239	0.000
6	A	7	LEU	0	0.004	0.012	6.711	-0.334	-0.334	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.038	0.020	6.968	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.002	0.013	7.879	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.017	-0.014	10.195	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.045	0.040	12.368	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.000	0.003	13.046	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.893	0.936	12.629	-0.895	-0.895	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.066	-0.028	15.974	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.796	0.845	18.149	-0.297	-0.297	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.963	-0.964	18.081	0.370	0.370	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.036	-0.034	19.967	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.999	-1.008	23.711	0.200	0.200	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.014	0.013	21.376	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.024	0.026	20.189	0.035	0.035	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.103	0.029	22.271	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.005	-0.003	21.648	0.027	0.027	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.021	-0.041	23.062	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.724	-0.896	20.315	0.351	0.351	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.855	0.884	23.197	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.964	-0.961	24.604	0.175	0.175	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.010	0.033	23.806	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.000	0.000	25.260	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.055	0.006	21.979	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.049	-0.028	25.525	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.013	-0.037	26.501	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.039	0.031	21.037	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.003	0.006	24.494	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.052	-0.017	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.111	0.039	23.410	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.011	0.005	21.203	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.102	-0.045	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.966	-0.990	25.929	0.163	0.163	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.807	-0.923	19.714	0.256	0.256	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.051	-0.023	22.352	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.108	-0.073	23.310	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.837	-0.889	23.292	0.166	0.166	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.009	0.000	19.457	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.149	-0.094	22.146	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.823	-0.901	25.245	0.135	0.135	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.051	0.023	22.423	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.096	-0.042	21.450	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.074	-0.038	24.640	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.724	0.847	25.589	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-1.038	-1.012	25.286	0.093	0.093	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.822	-0.902	24.249	0.207	0.207	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.018	-0.040	19.108	0.015	0.015	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-1.012	-1.000	18.663	0.310	0.310	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.761	-0.872	19.189	0.276	0.276	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.004	0.015	18.017	0.024	0.024	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.843	0.925	14.258	-0.499	-0.499	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.074	-0.040	14.697	0.073	0.073	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.778	-0.872	16.632	0.292	0.292	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.097	-0.064	14.219	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.048	-0.014	12.571	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.805	-0.902	13.612	0.420	0.420	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.018	0.001	16.088	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.031	-0.036	8.790	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.031	0.004	13.344	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.060	0.062	14.386	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.042	-0.029	14.015	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.039	-0.015	10.586	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.059	-0.003	13.830	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.089	-0.064	17.186	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.018	-0.008	14.843	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.005	0.013	15.451	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.016	0.000	17.296	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.038	-0.013	19.739	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.004	-0.006	15.110	0.012	0.012	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.851	-0.904	19.519	0.237	0.237	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.910	-0.934	21.834	0.084	0.084	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.050	-0.024	22.382	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.745	0.873	22.902	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.005	-0.013	18.225	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.831	-0.902	14.698	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.074	0.010	8.196	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.008	0.007	11.547	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.781	-0.893	12.591	-0.139	-0.139	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.059	-0.021	14.520	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.083	-0.062	10.927	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.009	0.018	13.400	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.065	0.030	15.743	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.064	-0.035	14.460	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.034	-0.025	14.089	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.849	-0.901	16.634	-0.230	-0.230	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.752	0.881	19.976	0.087	0.087	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.056	-0.056	16.850	0.021	0.021	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.898	-0.928	18.595	-0.320	-0.320	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.829	0.921	21.336	0.124	0.124	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.791	0.878	23.996	0.102	0.102	0.000	0.000	0.000	0.000
95	A	112	LEU	0	0.003	0.032	22.081	0.009	0.009	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.026	0.053	23.546	0.004	0.004	0.000	0.000	0.000	0.000
97	A	114	ARG	1	1.000	0.906	25.262	0.042	0.042	0.000	0.000	0.000	0.000
98	A	115	TRP	0	0.133	0.040	21.453	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.899	-0.953	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	117	GLN	0	-0.073	-0.020	28.231	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	118	ILE	0	0.055	0.033	23.328	0.000	0.000	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.970	0.990	24.795	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.107	-0.075	28.367	0.006	0.006	0.000	0.000	0.000	0.000
104	A	121	GLU	-1	-0.815	-0.893	28.056	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.882	-0.941	24.824	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	123	ARG	1	0.964	0.970	29.444	0.009	0.009	0.000	0.000	0.000	0.000
107	A	124	ALA	0	-0.060	-0.011	32.845	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	GLN	0	-0.063	-0.026	29.442	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	126	LYS	1	1.027	0.988	33.575	0.039	0.039	0.000	0.000	0.000	0.000
110	A	127	ALA	0	0.011	0.041	36.820	0.000	0.000	0.000	0.000	0.000	0.000
111	A	128	GLN	0	-0.099	-0.050	39.244	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.036	0.008	41.680	0.000	0.000	0.000	0.000	0.000	0.000
113	A	130	SER	0	0.005	0.010	42.895	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.072	0.035	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.097	-0.050	39.561	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	133	ASP	-1	-0.729	-0.860	39.154	0.012	0.012	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.895	-0.938	34.254	0.006	0.006	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.077	-0.039	34.663	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.032	0.012	31.335	0.002	0.002	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.966	0.960	34.001	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	138	SER	0	0.027	0.010	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.070	-0.020	32.010	0.002	0.002	0.000	0.000	0.000	0.000
123	A	140	PRO	0	0.136	0.076	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.052	0.020	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	142	LEU	0	0.057	0.032	38.195	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	143	MET	0	-0.009	0.004	30.649	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	144	ARG	1	0.896	0.951	36.182	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	145	ALA	0	0.030	0.016	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.066	0.041	37.274	0.000	0.000	0.000	0.000	0.000	0.000
130	A	147	LYS	1	0.887	0.936	32.284	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	148	ILE	0	-0.004	-0.007	37.582	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.101	0.062	40.968	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.917	0.967	35.928	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.691	0.834	34.410	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	152	CYS	0	0.024	0.017	40.158	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	153	ALA	0	0.058	0.041	41.918	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.076	-0.047	37.177	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	155	VAL	0	-0.055	-0.020	41.661	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	156	GLY	0	-0.034	-0.028	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	157	PHE	0	-0.043	-0.005	46.719	0.000	0.000	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.709	-0.863	45.110	0.006	0.006	0.000	0.000	0.000	0.000
142	A	159	TRP	0	0.011	0.016	48.099	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.001	-0.002	48.783	0.000	0.000	0.000	0.000	0.000	0.000
144	A	161	THR	0	-0.027	-0.029	50.087	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.066	0.018	47.538	0.001	0.001	0.000	0.000	0.000	0.000
146	A	163	GLY	0	-0.008	-0.001	50.685	0.001	0.001	0.000	0.000	0.000	0.000
147	A	164	PRO	0	0.033	0.016	53.328	0.001	0.001	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.017	0.033	47.928	0.001	0.001	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.049	-0.031	50.936	0.002	0.002	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.950	-0.993	52.569	0.012	0.012	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.975	1.006	52.431	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	169	VAL	0	-0.028	-0.021	49.950	0.001	0.001	0.000	0.000	0.000	0.000
153	A	170	TYR	0	-0.060	-0.031	52.897	0.001	0.001	0.000	0.000	0.000	0.000
154	A	171	GLU	-1	-0.898	-0.940	56.448	0.014	0.014	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.799	-0.905	52.812	0.020	0.020	0.000	0.000	0.000	0.000
156	A	173	ILE	0	-0.107	-0.058	53.806	0.002	0.002	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.955	-0.984	56.345	0.018	0.018	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.901	-0.930	57.532	0.017	0.017	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.003	-0.002	54.353	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	MET	0	-0.084	-0.055	57.707	0.001	0.001	0.000	0.000	0.000	0.000
161	A	178	TYR	0	-0.068	-0.037	60.487	0.000	0.000	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.826	-0.922	59.606	0.022	0.022	0.000	0.000	0.000	0.000
163	A	180	ALA	0	-0.070	-0.031	59.766	0.000	0.000	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.865	0.929	61.691	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	182	GLN	0	-0.043	0.012	64.879	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.046	-0.027	66.828	0.001	0.001	0.000	0.000	0.000	0.000
167	A	184	VAL	0	-0.042	-0.025	66.781	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	VAL	0	0.003	0.004	61.007	0.000	0.000	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.864	-0.931	61.283	0.025	0.025	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.019	-0.026	56.850	0.001	0.001	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.031	0.017	56.317	0.001	0.001	0.000	0.000	0.000	0.000
172	A	189	LYS	1	0.923	0.984	56.175	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.012	0.015	56.349	0.000	0.000	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-1.019	-1.014	51.026	0.037	0.037	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.952	-0.980	52.385	0.023	0.023	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.793	-0.912	53.092	0.021	0.021	0.000	0.000	0.000	0.000
177	A	194	MET	0	-0.053	-0.016	50.324	0.000	0.000	0.000	0.000	0.000	0.000
178	A	195	GLY	0	-0.026	-0.017	48.901	0.001	0.001	0.000	0.000	0.000	0.000
179	A	196	ASP	-1	-0.858	-0.921	48.758	0.022	0.022	0.000	0.000	0.000	0.000
180	A	197	LEU	0	0.001	-0.008	50.444	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.039	-0.030	45.346	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	PHE	0	-0.012	-0.009	44.623	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.005	0.001	46.234	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.023	-0.012	46.261	0.000	0.000	0.000	0.000	0.000	0.000
185	A	202	VAL	0	-0.036	-0.016	41.073	0.000	0.000	0.000	0.000	0.000	0.000
186	A	203	ASN	0	0.017	0.006	42.937	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	204	LEU	0	0.033	0.021	45.107	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	205	ALA	0	-0.001	0.004	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	206	ARG	1	0.715	0.838	39.666	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	207	HIS	0	-0.107	-0.055	41.380	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.033	-0.003	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	209	GLY	0	-0.039	-0.005	39.154	0.000	0.000	0.000	0.000	0.000	0.000
193	A	210	THR	0	-0.080	-0.039	37.329	0.003	0.003	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.924	0.952	30.416	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.093	0.044	36.276	0.004	0.004	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.828	-0.932	33.816	0.061	0.061	0.000	0.000	0.000	0.000
197	A	214	ILE	0	0.004	-0.004	30.818	0.003	0.003	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.045	-0.020	34.178	0.003	0.003	0.000	0.000	0.000	0.000
199	A	216	LEU	0	0.045	0.018	37.433	0.001	0.001	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.045	0.016	30.832	0.002	0.002	0.000	0.000	0.000	0.000
201	A	218	LYS	1	0.972	0.981	32.557	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	219	ALA	0	-0.059	-0.021	36.074	0.001	0.001	0.000	0.000	0.000	0.000
203	A	220	ASN	0	0.034	0.014	37.327	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.819	-0.908	33.595	0.096	0.096	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.825	0.919	36.936	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	223	PHE	0	-0.021	-0.026	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	224	GLU	-1	-0.795	-0.860	37.840	0.089	0.089	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.960	0.981	36.709	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	226	ARG	1	0.792	0.852	39.739	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	227	PHE	0	-0.028	-0.004	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.956	0.956	38.086	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	229	GLU	-1	-0.858	-0.916	42.703	0.068	0.068	0.000	0.000	0.000	0.000
213	A	230	VAL	0	0.014	-0.006	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	231	GLU	-1	-0.903	-0.951	43.906	0.074	0.074	0.000	0.000	0.000	0.000
215	A	232	ARG	1	0.893	0.954	43.312	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.085	-0.046	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.019	-0.031	49.003	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	235	ALA	0	0.011	0.008	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.076	-0.042	48.383	0.000	0.000	0.000	0.000	0.000	0.000
220	A	237	ARG	1	0.868	0.976	50.170	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	238	GLY	0	0.036	0.008	53.370	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	239	LEU	0	-0.083	-0.067	54.178	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.903	-0.962	55.820	0.047	0.047	0.000	0.000	0.000	0.000
224	A	241	MET	0	0.003	0.013	56.906	0.001	0.001	0.000	0.000	0.000	0.000
225	A	242	THR	0	-0.054	-0.011	59.314	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.016	0.000	60.011	0.001	0.001	0.000	0.000	0.000	0.000
227	A	244	VAL	0	-0.088	-0.050	61.271	0.000	0.000	0.000	0.000	0.000	0.000
228	A	245	ASP	-1	-0.910	-0.965	62.472	0.032	0.032	0.000	0.000	0.000	0.000
229	A	246	LEU	0	-0.082	-0.031	61.153	0.000	0.000	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.949	-0.958	57.218	0.042	0.042	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.021	-0.036	54.788	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	249	MET	0	0.062	0.023	52.575	0.001	0.001	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.794	-0.856	53.079	0.042	0.042	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.820	-0.908	54.365	0.038	0.038	0.000	0.000	0.000	0.000
235	A	252	VAL	0	-0.049	-0.024	50.208	0.000	0.000	0.000	0.000	0.000	0.000
236	A	253	TRP	0	0.032	0.020	45.378	0.001	0.001	0.000	0.000	0.000	0.000
237	A	254	GLN	0	-0.098	-0.091	49.788	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.100	-0.042	49.741	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.010	0.003	45.197	0.000	0.000	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.935	0.968	46.317	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	258	ARG	1	0.886	0.944	47.416	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.082	-0.024	45.221	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	260	GLU	-1	-0.809	-0.863	41.961	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)