FMO DATABASE

FMODB ID: QNV3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2708336.730396
FMO2-HF: Nuclear repulsion	2608367.709648
FMO2-HF: Total energy	-99969.020748
FMO2-MP2: Total energy	-100258.141693

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.
-36.266	-29.835	7.892	-6.681	-7.641	-0.061

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 : -0.030 / q_NPA : -0.026

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	0.036	0.029	2.189	-3.463	-0.987	0.835	-1.286	-2.024	0.004
4	A	5	ASP	-1	-0.803	-0.907	2.079	-32.239	-28.614	7.058	-5.362	-5.321	-0.065
5	A	6	ARG	1	0.897	0.953	4.768	0.123	0.453	-0.001	-0.033	-0.296	0.000
6	A	7	LEU	0	0.011	0.015	7.058	0.353	0.353	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.039	0.023	7.104	0.411	0.411	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.000	0.004	8.030	0.726	0.726	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.051	-0.024	10.448	0.392	0.392	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.035	0.035	12.356	0.145	0.145	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.004	0.006	13.122	0.102	0.102	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.893	0.939	12.734	0.215	0.215	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.043	-0.019	15.811	0.090	0.090	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.806	0.849	18.064	0.538	0.538	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.946	-0.963	17.734	-0.396	-0.396	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.040	-0.027	19.657	0.079	0.079	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.997	-1.001	23.359	-0.168	-0.168	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.045	-0.007	21.052	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.012	0.029	19.977	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.056	0.029	22.186	0.023	0.023	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.030	-0.008	21.807	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.020	-0.015	23.288	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.718	-0.891	19.975	-0.268	-0.268	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.867	0.878	23.171	0.265	0.265	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-1.001	-0.987	24.584	-0.160	-0.160	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.003	0.036	23.739	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.002	-0.012	25.224	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.039	-0.001	22.239	0.014	0.014	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.050	-0.031	25.496	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.004	-0.026	26.635	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.040	0.035	21.042	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.009	0.001	24.445	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.055	-0.018	25.985	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.107	0.045	23.372	0.010	0.010	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.021	0.029	21.037	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.082	-0.026	23.127	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.931	-0.976	25.882	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.823	-0.924	19.620	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.062	-0.051	22.286	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.118	-0.072	23.250	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.841	-0.896	23.262	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.017	-0.006	19.345	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.128	-0.078	22.077	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.817	-0.884	25.181	0.062	0.062	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.062	0.027	22.402	0.015	0.015	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.097	-0.047	21.246	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.077	-0.037	24.572	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.726	0.839	25.672	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-1.045	-1.016	25.197	0.106	0.106	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.850	-0.917	23.588	0.244	0.244	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.007	-0.028	18.939	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.902	-0.943	18.583	0.530	0.530	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.733	-0.859	19.104	0.216	0.216	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.006	0.016	18.083	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.697	0.844	14.201	-0.630	-0.630	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.029	-0.007	14.614	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.798	-0.902	16.550	0.042	0.042	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.084	-0.057	14.174	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.042	-0.013	12.495	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.851	-0.919	13.534	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.011	0.009	16.189	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.024	-0.034	8.765	-0.153	-0.153	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.009	0.011	13.288	-0.155	-0.155	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.056	0.024	14.327	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.072	-0.042	13.979	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.030	-0.014	10.540	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.067	0.004	13.799	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.098	-0.066	17.151	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.030	-0.011	14.782	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.007	-0.008	15.647	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.018	0.005	17.259	0.071	0.071	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.037	-0.019	19.726	0.059	0.059	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.023	-0.007	14.317	0.021	0.021	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.822	-0.876	19.440	-0.568	-0.568	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.882	-0.920	21.637	-0.386	-0.386	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.045	-0.020	22.076	0.035	0.035	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.724	0.865	22.837	0.482	0.482	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.008	-0.023	18.235	0.040	0.040	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.819	-0.911	14.367	-1.782	-1.782	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.085	0.013	8.252	0.034	0.034	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.000	0.012	11.456	-0.193	-0.193	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.790	-0.895	12.627	-1.142	-1.142	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.047	-0.014	14.578	0.151	0.151	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.081	-0.049	11.093	0.056	0.056	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.005	0.018	13.423	0.112	0.112	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.060	0.035	15.783	0.127	0.127	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.066	-0.042	14.995	0.124	0.124	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.018	-0.028	14.252	0.084	0.084	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.877	-0.919	16.666	-0.770	-0.770	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.712	0.857	20.015	0.538	0.538	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.061	-0.049	16.987	0.083	0.083	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.916	-0.934	19.066	-0.660	-0.660	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.838	0.916	21.373	0.500	0.500	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.768	0.862	24.007	0.385	0.385	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.049	0.003	21.125	0.016	0.016	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.018	0.018	23.363	0.011	0.011	0.000	0.000	0.000	0.000
97	A	114	ARG	1	1.014	0.954	25.265	0.191	0.191	0.000	0.000	0.000	0.000
98	A	115	TRP	0	0.139	0.043	21.572	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.870	-0.947	25.981	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	117	GLN	0	-0.031	-0.011	28.286	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	118	ILE	0	0.048	0.032	23.301	0.006	0.006	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.893	0.932	23.778	0.384	0.384	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.048	-0.033	28.363	0.009	0.009	0.000	0.000	0.000	0.000
104	A	121	GLU	-1	-0.751	-0.844	27.330	-0.365	-0.365	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.815	-0.900	24.986	-0.429	-0.429	0.000	0.000	0.000	0.000
106	A	123	ARG	1	0.953	0.975	29.451	0.243	0.243	0.000	0.000	0.000	0.000
107	A	124	ALA	0	-0.058	-0.012	32.847	0.006	0.006	0.000	0.000	0.000	0.000
108	A	125	GLN	0	-0.048	-0.010	30.100	0.015	0.015	0.000	0.000	0.000	0.000
109	A	126	LYS	1	1.000	0.971	33.584	0.281	0.281	0.000	0.000	0.000	0.000
110	A	127	ALA	0	0.010	0.036	36.833	0.008	0.008	0.000	0.000	0.000	0.000
111	A	128	GLN	0	-0.088	-0.045	39.251	0.004	0.004	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.029	0.001	41.682	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	130	SER	0	0.011	0.014	42.935	0.005	0.005	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.092	0.039	41.314	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.074	-0.030	39.547	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	133	ASP	-1	-0.790	-0.889	39.368	-0.171	-0.171	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.878	-0.934	34.187	-0.242	-0.242	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.082	-0.042	34.648	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.047	0.017	31.372	0.007	0.007	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.960	0.954	33.974	0.157	0.157	0.000	0.000	0.000	0.000
121	A	138	SER	0	0.031	0.012	31.272	0.010	0.010	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.081	-0.022	32.020	0.004	0.004	0.000	0.000	0.000	0.000
123	A	140	PRO	0	0.107	0.062	33.330	0.005	0.005	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.064	0.024	36.335	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	142	LEU	0	0.064	0.034	38.212	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	143	MET	0	-0.036	-0.013	30.442	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	144	ARG	1	0.873	0.939	36.141	0.143	0.143	0.000	0.000	0.000	0.000
128	A	145	ALA	0	0.026	0.020	38.074	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.048	0.022	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	147	LYS	1	0.885	0.937	32.248	0.183	0.183	0.000	0.000	0.000	0.000
131	A	148	ILE	0	0.011	0.000	37.555	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.112	0.064	40.943	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.887	0.961	35.177	0.158	0.158	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.702	0.844	35.112	0.190	0.190	0.000	0.000	0.000	0.000
135	A	152	CYS	0	0.017	0.007	40.143	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	153	ALA	0	0.064	0.041	41.972	0.002	0.002	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.090	-0.051	37.113	0.006	0.006	0.000	0.000	0.000	0.000
138	A	155	VAL	0	-0.053	-0.021	41.653	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	156	GLY	0	-0.036	-0.026	44.773	0.004	0.004	0.000	0.000	0.000	0.000
140	A	157	PHE	0	-0.042	-0.005	46.718	0.006	0.006	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.724	-0.841	45.032	-0.098	-0.098	0.000	0.000	0.000	0.000
142	A	159	TRP	0	0.018	0.026	48.080	0.003	0.003	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.014	-0.010	48.762	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	161	THR	0	-0.023	-0.027	50.067	0.001	0.001	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.068	0.023	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	GLY	0	-0.001	0.001	50.655	0.001	0.001	0.000	0.000	0.000	0.000
147	A	164	PRO	0	0.038	0.017	53.502	0.002	0.002	0.000	0.000	0.000	0.000
148	A	165	VAL	0	0.012	0.025	47.896	0.000	0.000	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.049	-0.028	50.902	0.000	0.000	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.935	-0.983	52.530	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.812	0.904	52.456	0.060	0.060	0.000	0.000	0.000	0.000
152	A	169	VAL	0	-0.017	-0.016	49.889	0.000	0.000	0.000	0.000	0.000	0.000
153	A	170	TYR	0	-0.051	-0.029	52.854	0.002	0.002	0.000	0.000	0.000	0.000
154	A	171	GLU	-1	-0.823	-0.890	56.404	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.809	-0.890	52.612	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	173	ILE	0	-0.090	-0.054	53.397	0.002	0.002	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.944	-0.979	56.297	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.908	-0.937	57.614	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.002	-0.001	54.244	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	MET	0	-0.078	-0.051	57.658	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	TYR	0	-0.072	-0.040	60.435	0.004	0.004	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.792	-0.914	59.860	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	180	ALA	0	-0.074	-0.029	59.627	0.001	0.001	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.872	0.931	61.637	0.029	0.029	0.000	0.000	0.000	0.000
165	A	182	GLN	0	-0.042	0.022	64.819	0.003	0.003	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.059	-0.037	66.776	0.001	0.001	0.000	0.000	0.000	0.000
167	A	184	VAL	0	-0.050	-0.029	66.470	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	VAL	0	0.015	0.013	61.002	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.853	-0.921	60.865	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.018	-0.028	56.785	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.030	0.016	56.267	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	189	LYS	1	0.790	0.886	56.129	0.053	0.053	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.004	0.010	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-1.020	-1.016	51.171	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.907	-0.945	52.338	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.737	-0.864	53.049	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	194	MET	0	-0.036	-0.013	50.307	0.000	0.000	0.000	0.000	0.000	0.000
178	A	195	GLY	0	-0.028	-0.013	48.855	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	196	ASP	-1	-0.865	-0.935	48.715	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	197	LEU	0	0.000	-0.004	50.395	0.000	0.000	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.027	-0.023	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	PHE	0	0.028	0.007	44.258	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.013	0.009	46.196	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.019	-0.014	46.339	0.001	0.001	0.000	0.000	0.000	0.000
185	A	202	VAL	0	-0.054	-0.027	40.942	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	ASN	0	-0.017	0.000	42.899	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	204	LEU	0	0.047	0.031	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	ALA	0	0.008	0.005	40.984	0.000	0.000	0.000	0.000	0.000	0.000
189	A	206	ARG	1	0.695	0.795	39.914	0.096	0.096	0.000	0.000	0.000	0.000
190	A	207	HIS	0	-0.071	-0.042	41.346	0.000	0.000	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.033	-0.003	43.169	0.002	0.002	0.000	0.000	0.000	0.000
192	A	209	GLY	0	-0.039	-0.004	39.123	0.003	0.003	0.000	0.000	0.000	0.000
193	A	210	THR	0	-0.087	-0.049	37.286	0.001	0.001	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.929	0.961	30.612	0.130	0.130	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.096	0.041	36.234	0.006	0.006	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.797	-0.910	34.144	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	214	ILE	0	0.006	-0.007	30.571	0.006	0.006	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.039	-0.011	34.125	0.010	0.010	0.000	0.000	0.000	0.000
199	A	216	LEU	0	0.048	0.022	37.379	0.008	0.008	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.042	0.013	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	218	LYS	1	0.977	0.986	32.104	0.032	0.032	0.000	0.000	0.000	0.000
202	A	219	ALA	0	-0.055	-0.024	36.011	0.009	0.009	0.000	0.000	0.000	0.000
203	A	220	ASN	0	0.038	0.015	37.269	0.008	0.008	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.833	-0.910	33.421	0.013	0.013	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.853	0.930	36.865	0.006	0.006	0.000	0.000	0.000	0.000
206	A	223	PHE	0	-0.012	-0.019	39.509	0.006	0.006	0.000	0.000	0.000	0.000
207	A	224	GLU	-1	-0.797	-0.871	37.731	0.022	0.022	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.917	0.940	36.613	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	226	ARG	1	0.794	0.859	39.663	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	227	PHE	0	-0.026	0.000	43.210	0.002	0.002	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.958	0.967	37.542	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	229	GLU	-1	-0.821	-0.891	42.622	0.072	0.072	0.000	0.000	0.000	0.000
213	A	230	VAL	0	0.011	-0.001	44.094	0.002	0.002	0.000	0.000	0.000	0.000
214	A	231	GLU	-1	-0.893	-0.948	43.883	0.037	0.037	0.000	0.000	0.000	0.000
215	A	232	ARG	1	0.887	0.939	43.450	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.085	-0.040	45.802	0.003	0.003	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.020	-0.038	48.920	0.001	0.001	0.000	0.000	0.000	0.000
218	A	235	ALA	0	0.012	0.015	47.728	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.077	-0.045	48.278	0.002	0.002	0.000	0.000	0.000	0.000
220	A	237	ARG	1	0.864	0.975	50.084	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	238	GLY	0	0.033	0.006	53.285	0.002	0.002	0.000	0.000	0.000	0.000
222	A	239	LEU	0	-0.080	-0.066	54.091	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.871	-0.916	55.733	0.039	0.039	0.000	0.000	0.000	0.000
224	A	241	MET	0	-0.001	0.008	56.821	0.000	0.000	0.000	0.000	0.000	0.000
225	A	242	THR	0	-0.091	-0.046	59.229	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.051	0.015	59.927	0.000	0.000	0.000	0.000	0.000	0.000
227	A	244	VAL	0	-0.086	-0.057	61.136	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	245	ASP	-1	-0.894	-0.955	62.471	0.020	0.020	0.000	0.000	0.000	0.000
229	A	246	LEU	0	-0.094	-0.019	61.003	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.910	-0.946	56.670	0.015	0.015	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.022	-0.041	54.736	0.001	0.001	0.000	0.000	0.000	0.000
232	A	249	MET	0	0.041	0.014	52.831	0.002	0.002	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.767	-0.856	53.001	0.014	0.014	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.837	-0.928	54.290	0.025	0.025	0.000	0.000	0.000	0.000
235	A	252	VAL	0	-0.059	-0.029	50.083	0.003	0.003	0.000	0.000	0.000	0.000
236	A	253	TRP	0	0.000	0.010	45.453	0.003	0.003	0.000	0.000	0.000	0.000
237	A	254	GLN	0	-0.076	-0.063	49.714	0.000	0.000	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.109	-0.053	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.032	0.019	45.176	0.002	0.002	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.897	0.943	46.242	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	258	ARG	1	0.899	0.951	47.345	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.100	-0.049	44.761	0.000	0.000	0.000	0.000	0.000	0.000
243	A	260	GLU	-1	-0.827	-0.852	41.689	0.039	0.039	0.000	0.000	0.000	0.000

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