FMO DATABASE

FMODB ID: 5359Z

Calculation Name: 3A1J-C-Xray372

Preferred Name:

Target Type:

Ligand Name: sucrose

ligand 3-letter code: SUC

PDB ID: 3A1J

Chain ID: C

ChEMBL ID:

UniProt ID: O60921

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3491411.430388
FMO2-HF: Nuclear repulsion	3384598.54611
FMO2-HF: Total energy	-106812.884279
FMO2-MP2: Total energy	-107114.689985

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(C:13:ASP)

Summations of interaction energy for fragment #1(C:13:ASP)

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.
14.963	18.398	0.129	-1.31	-2.253	0.001

Interaction energy analysis for fragmet #1(C:13:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.989 / q_NPA : -1.013

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	C	15	TYR	0	-0.058	-0.025	3.452	-9.727	-6.752	0.131	-1.188	-1.919	0.001
4	C	16	SER	0	0.033	-0.002	4.999	0.026	0.110	-0.001	-0.004	-0.078	0.000
5	C	17	LEU	0	-0.017	-0.008	8.131	-1.315	-1.315	0.000	0.000	0.000	0.000
6	C	18	VAL	0	-0.030	-0.008	4.804	1.580	1.580	0.000	0.000	0.000	0.000
7	C	19	ALA	0	-0.014	-0.016	8.099	-1.236	-1.236	0.000	0.000	0.000	0.000
8	C	20	SER	0	0.002	-0.004	11.002	0.326	0.326	0.000	0.000	0.000	0.000
9	C	21	LEU	0	-0.036	-0.013	13.359	-0.728	-0.728	0.000	0.000	0.000	0.000
10	C	22	ASP	-1	-0.824	-0.895	17.076	16.970	16.970	0.000	0.000	0.000	0.000
11	C	23	ASN	0	-0.004	-0.018	19.523	-0.628	-0.628	0.000	0.000	0.000	0.000
12	C	24	VAL	0	0.070	0.029	19.008	0.061	0.061	0.000	0.000	0.000	0.000
13	C	25	ARG	1	0.840	0.881	20.930	-11.305	-11.305	0.000	0.000	0.000	0.000
14	C	26	ASN	0	-0.092	-0.043	21.660	-0.964	-0.964	0.000	0.000	0.000	0.000
15	C	27	LEU	0	-0.004	-0.005	17.744	0.167	0.167	0.000	0.000	0.000	0.000
16	C	28	SER	0	0.011	-0.013	21.738	-0.542	-0.542	0.000	0.000	0.000	0.000
17	C	29	THR	0	-0.004	-0.001	23.838	-0.484	-0.484	0.000	0.000	0.000	0.000
18	C	30	ILE	0	0.046	0.020	24.642	-0.438	-0.438	0.000	0.000	0.000	0.000
19	C	31	LEU	0	0.027	0.006	20.847	-0.381	-0.381	0.000	0.000	0.000	0.000
20	C	32	LYS	1	0.966	0.983	25.441	-10.837	-10.837	0.000	0.000	0.000	0.000
21	C	33	ALA	0	-0.038	-0.008	28.632	-0.438	-0.438	0.000	0.000	0.000	0.000
22	C	34	ILE	0	0.001	-0.009	25.693	-0.372	-0.372	0.000	0.000	0.000	0.000
23	C	35	HIS	0	-0.033	0.001	28.659	-0.015	-0.015	0.000	0.000	0.000	0.000
24	C	36	PHE	0	-0.007	-0.019	30.031	-0.314	-0.314	0.000	0.000	0.000	0.000
25	C	37	ARG	1	0.878	0.941	30.041	-9.385	-9.385	0.000	0.000	0.000	0.000
26	C	38	GLU	-1	-0.899	-0.947	28.207	10.314	10.314	0.000	0.000	0.000	0.000
27	C	39	HIS	0	-0.015	-0.002	24.908	0.588	0.588	0.000	0.000	0.000	0.000
28	C	40	ALA	0	-0.014	-0.009	23.670	-0.379	-0.379	0.000	0.000	0.000	0.000
29	C	41	THR	0	-0.011	-0.013	22.026	0.404	0.404	0.000	0.000	0.000	0.000
30	C	42	CYS	0	-0.030	-0.002	17.881	-0.242	-0.242	0.000	0.000	0.000	0.000
31	C	43	PHE	0	0.027	0.009	18.842	0.380	0.380	0.000	0.000	0.000	0.000
32	C	44	ALA	0	0.033	0.010	14.322	-0.145	-0.145	0.000	0.000	0.000	0.000
33	C	45	THR	0	0.041	0.024	15.922	0.222	0.222	0.000	0.000	0.000	0.000
34	C	46	LYS	1	0.917	0.956	14.564	-18.482	-18.482	0.000	0.000	0.000	0.000
35	C	47	ASN	0	-0.007	-0.023	15.642	0.383	0.383	0.000	0.000	0.000	0.000
36	C	48	GLY	0	0.030	0.026	17.365	-0.698	-0.698	0.000	0.000	0.000	0.000
37	C	49	ILE	0	-0.029	-0.008	15.477	0.437	0.437	0.000	0.000	0.000	0.000
38	C	50	LYS	1	0.977	0.999	18.718	-12.747	-12.747	0.000	0.000	0.000	0.000
39	C	51	VAL	0	-0.012	0.008	20.717	0.345	0.345	0.000	0.000	0.000	0.000
40	C	52	THR	0	0.016	-0.034	22.965	-0.311	-0.311	0.000	0.000	0.000	0.000
41	C	53	VAL	0	-0.014	0.007	26.101	0.177	0.177	0.000	0.000	0.000	0.000
42	C	54	GLU	-1	-0.756	-0.882	28.691	9.817	9.817	0.000	0.000	0.000	0.000
43	C	55	ASN	0	-0.086	-0.051	31.838	0.023	0.023	0.000	0.000	0.000	0.000
44	C	56	ALA	0	0.040	0.002	34.873	-0.212	-0.212	0.000	0.000	0.000	0.000
45	C	57	LYS	1	0.991	0.975	35.586	-8.370	-8.370	0.000	0.000	0.000	0.000
46	C	58	CYS	0	-0.008	0.017	37.308	-0.181	-0.181	0.000	0.000	0.000	0.000
47	C	59	VAL	0	-0.001	-0.004	35.001	-0.067	-0.067	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.028	0.000	30.604	0.146	0.146	0.000	0.000	0.000	0.000
49	C	61	ALA	0	-0.016	0.002	30.816	-0.176	-0.176	0.000	0.000	0.000	0.000
50	C	62	ASN	0	-0.009	0.009	27.252	0.602	0.602	0.000	0.000	0.000	0.000
51	C	63	ALA	0	0.036	0.025	25.302	-0.349	-0.349	0.000	0.000	0.000	0.000
52	C	64	PHE	0	-0.030	-0.020	21.190	0.435	0.435	0.000	0.000	0.000	0.000
53	C	65	ILE	0	0.000	0.002	20.164	-0.457	-0.457	0.000	0.000	0.000	0.000
54	C	66	GLN	0	0.020	-0.002	20.128	0.888	0.888	0.000	0.000	0.000	0.000
55	C	67	ALA	0	0.064	-0.001	16.210	0.113	0.113	0.000	0.000	0.000	0.000
56	C	68	GLY	0	-0.067	-0.031	17.606	0.517	0.517	0.000	0.000	0.000	0.000
57	C	69	ILE	0	-0.050	-0.009	20.040	-0.379	-0.379	0.000	0.000	0.000	0.000
58	C	70	PHE	0	-0.052	-0.034	15.107	-0.130	-0.130	0.000	0.000	0.000	0.000
59	C	71	GLN	0	0.054	0.037	15.849	-0.082	-0.082	0.000	0.000	0.000	0.000
60	C	72	GLU	-1	-0.869	-0.948	7.932	37.822	37.822	0.000	0.000	0.000	0.000
61	C	73	PHE	0	-0.029	-0.020	11.787	-0.604	-0.604	0.000	0.000	0.000	0.000
62	C	74	LYS	1	0.929	0.972	4.307	-56.649	-56.487	-0.001	-0.039	-0.121	0.000
63	C	75	VAL	0	0.020	-0.009	9.264	0.910	0.910	0.000	0.000	0.000	0.000
64	C	76	GLN	0	-0.067	-0.035	3.881	-3.341	-3.127	0.000	-0.079	-0.135	0.000
65	C	77	GLU	-1	-0.875	-0.921	8.983	24.174	24.174	0.000	0.000	0.000	0.000
66	C	78	GLU	-1	-0.966	-0.981	12.588	17.014	17.014	0.000	0.000	0.000	0.000
67	C	79	SER	0	-0.073	-0.043	15.972	-0.733	-0.733	0.000	0.000	0.000	0.000
68	C	80	VAL	0	0.039	0.027	12.427	0.362	0.362	0.000	0.000	0.000	0.000
69	C	81	THR	0	-0.003	-0.017	15.349	-0.775	-0.775	0.000	0.000	0.000	0.000
70	C	82	PHE	0	0.008	0.004	14.208	0.271	0.271	0.000	0.000	0.000	0.000
71	C	83	ARG	1	0.963	1.011	18.478	-11.920	-11.920	0.000	0.000	0.000	0.000
72	C	84	ILE	0	0.032	0.017	17.938	0.508	0.508	0.000	0.000	0.000	0.000
73	C	85	ASN	0	0.075	0.034	21.173	-0.558	-0.558	0.000	0.000	0.000	0.000
74	C	86	LEU	0	0.006	-0.018	23.022	0.350	0.350	0.000	0.000	0.000	0.000
75	C	87	THR	0	0.038	0.017	24.439	0.099	0.099	0.000	0.000	0.000	0.000
76	C	88	VAL	0	0.050	0.039	21.730	0.032	0.032	0.000	0.000	0.000	0.000
77	C	89	LEU	0	-0.017	-0.005	18.597	0.276	0.276	0.000	0.000	0.000	0.000
78	C	90	LEU	0	-0.010	-0.030	21.612	0.301	0.301	0.000	0.000	0.000	0.000
79	C	91	ASP	-1	-0.904	-0.948	24.229	10.754	10.754	0.000	0.000	0.000	0.000
80	C	92	CYS	0	-0.093	-0.054	20.052	0.091	0.091	0.000	0.000	0.000	0.000
81	C	93	LEU	0	-0.035	-0.024	18.453	0.201	0.201	0.000	0.000	0.000	0.000
82	C	94	SER	0	-0.078	-0.027	21.671	-0.165	-0.165	0.000	0.000	0.000	0.000
83	C	95	ILE	0	0.005	0.001	21.937	-0.460	-0.460	0.000	0.000	0.000	0.000
84	C	96	PHE	0	0.007	-0.003	21.097	-0.174	-0.174	0.000	0.000	0.000	0.000
85	C	97	GLY	0	0.032	0.041	26.244	-0.359	-0.359	0.000	0.000	0.000	0.000
86	C	98	SER	0	-0.052	-0.045	28.216	0.299	0.299	0.000	0.000	0.000	0.000
87	C	99	SER	0	-0.065	-0.041	30.544	-0.177	-0.177	0.000	0.000	0.000	0.000
88	C	100	PRO	0	0.016	0.020	28.082	-0.199	-0.199	0.000	0.000	0.000	0.000
89	C	101	MET	0	0.045	0.028	30.710	-0.318	-0.318	0.000	0.000	0.000	0.000
90	C	102	PRO	0	0.006	-0.015	30.906	0.352	0.352	0.000	0.000	0.000	0.000
91	C	103	GLY	0	-0.005	0.004	29.688	-0.155	-0.155	0.000	0.000	0.000	0.000
92	C	104	THR	0	-0.058	-0.023	27.771	0.161	0.161	0.000	0.000	0.000	0.000
93	C	105	LEU	0	-0.033	-0.011	23.513	-0.152	-0.152	0.000	0.000	0.000	0.000
94	C	106	THR	0	0.041	0.030	20.609	-0.067	-0.067	0.000	0.000	0.000	0.000
95	C	107	ALA	0	0.026	0.020	17.377	0.042	0.042	0.000	0.000	0.000	0.000
96	C	108	LEU	0	-0.023	-0.032	14.717	-0.110	-0.110	0.000	0.000	0.000	0.000
97	C	109	ARG	1	0.901	0.973	5.450	-36.614	-36.614	0.000	0.000	0.000	0.000
98	C	110	MET	0	-0.031	-0.016	11.455	-0.902	-0.902	0.000	0.000	0.000	0.000
99	C	111	CYS	0	-0.052	-0.033	6.719	3.672	3.672	0.000	0.000	0.000	0.000
100	C	112	TYR	0	0.032	0.017	8.212	-2.064	-2.064	0.000	0.000	0.000	0.000
101	C	113	GLN	0	0.019	0.005	5.703	2.410	2.410	0.000	0.000	0.000	0.000
102	C	114	GLY	0	0.093	0.055	7.666	1.487	1.487	0.000	0.000	0.000	0.000
103	C	115	TYR	0	-0.029	-0.024	10.653	-0.684	-0.684	0.000	0.000	0.000	0.000
104	C	116	GLY	0	0.027	0.018	13.724	0.262	0.262	0.000	0.000	0.000	0.000
105	C	117	TYR	0	-0.059	-0.017	10.155	0.176	0.176	0.000	0.000	0.000	0.000
106	C	118	PRO	0	-0.042	-0.011	12.137	-0.678	-0.678	0.000	0.000	0.000	0.000
107	C	119	LEU	0	0.021	0.009	12.303	1.496	1.496	0.000	0.000	0.000	0.000
108	C	120	MET	0	-0.048	-0.021	10.145	-1.525	-1.525	0.000	0.000	0.000	0.000
109	C	121	LEU	0	-0.018	-0.016	12.124	0.616	0.616	0.000	0.000	0.000	0.000
110	C	122	PHE	0	0.014	0.001	9.176	-0.270	-0.270	0.000	0.000	0.000	0.000
111	C	123	LEU	0	0.032	0.005	14.344	0.323	0.323	0.000	0.000	0.000	0.000
112	C	124	GLU	-1	-0.940	-0.972	17.612	14.905	14.905	0.000	0.000	0.000	0.000
113	C	125	GLU	-1	-0.861	-0.939	19.721	11.418	11.418	0.000	0.000	0.000	0.000
114	C	126	GLY	0	-0.016	0.007	23.341	-0.277	-0.277	0.000	0.000	0.000	0.000
115	C	127	GLY	0	-0.001	0.009	21.984	-0.362	-0.362	0.000	0.000	0.000	0.000
116	C	128	VAL	0	-0.058	-0.019	22.017	0.269	0.269	0.000	0.000	0.000	0.000
117	C	129	VAL	0	0.010	-0.003	16.480	0.436	0.436	0.000	0.000	0.000	0.000
118	C	130	THR	0	-0.023	-0.008	18.995	-0.528	-0.528	0.000	0.000	0.000	0.000
119	C	131	VAL	0	-0.035	-0.017	14.359	0.919	0.919	0.000	0.000	0.000	0.000
120	C	132	CYS	0	-0.017	0.001	15.831	-0.950	-0.950	0.000	0.000	0.000	0.000
121	C	133	LYS	1	0.960	0.976	14.634	-14.808	-14.808	0.000	0.000	0.000	0.000
122	C	134	ILE	0	0.013	0.004	16.062	-0.987	-0.987	0.000	0.000	0.000	0.000
123	C	135	ASN	0	-0.008	-0.009	16.710	1.053	1.053	0.000	0.000	0.000	0.000
124	C	136	THR	0	-0.020	-0.018	15.401	-0.634	-0.634	0.000	0.000	0.000	0.000
125	C	137	GLN	0	-0.043	-0.034	18.339	-0.433	-0.433	0.000	0.000	0.000	0.000
126	C	138	GLU	-1	-0.858	-0.923	20.368	14.063	14.063	0.000	0.000	0.000	0.000
127	C	139	PRO	0	-0.079	-0.035	20.541	-0.434	-0.434	0.000	0.000	0.000	0.000
128	C	140	GLU	-1	-0.890	-0.952	23.365	10.131	10.131	0.000	0.000	0.000	0.000
129	C	141	GLU	-1	-0.997	-1.001	26.959	9.684	9.684	0.000	0.000	0.000	0.000
130	C	142	THR	0	-0.093	-0.029	26.664	0.038	0.038	0.000	0.000	0.000	0.000
131	C	143	LEU	0	-0.053	-0.023	29.056	-0.181	-0.181	0.000	0.000	0.000	0.000
132	C	144	ASP	-1	-0.892	-0.947	31.139	10.034	10.034	0.000	0.000	0.000	0.000
133	C	145	PHE	0	-0.062	-0.037	33.154	-0.390	-0.390	0.000	0.000	0.000	0.000
134	C	146	ASP	-1	-0.830	-0.921	34.031	9.287	9.287	0.000	0.000	0.000	0.000
135	C	147	PHE	0	-0.056	-0.017	35.860	-0.322	-0.322	0.000	0.000	0.000	0.000
136	C	148	CYS	0	0.029	0.035	37.172	0.151	0.151	0.000	0.000	0.000	0.000
137	C	149	SER	0	-0.054	-0.032	38.335	-0.215	-0.215	0.000	0.000	0.000	0.000
138	C	150	THR	0	0.004	-0.015	40.150	-0.151	-0.151	0.000	0.000	0.000	0.000
139	C	151	ASN	0	-0.012	-0.015	40.828	0.025	0.025	0.000	0.000	0.000	0.000
140	C	152	VAL	0	-0.058	-0.030	41.080	-0.089	-0.089	0.000	0.000	0.000	0.000
141	C	153	ILE	0	-0.006	0.021	44.035	-0.088	-0.088	0.000	0.000	0.000	0.000
142	C	154	ASN	0	0.000	0.001	46.718	-0.160	-0.160	0.000	0.000	0.000	0.000
143	C	155	LYS	1	0.953	0.972	40.303	-7.637	-7.637	0.000	0.000	0.000	0.000
144	C	156	ILE	0	-0.016	0.001	44.077	-0.143	-0.143	0.000	0.000	0.000	0.000
145	C	157	ILE	0	-0.061	-0.031	40.149	0.247	0.247	0.000	0.000	0.000	0.000
146	C	158	LEU	0	0.006	0.010	42.530	-0.161	-0.161	0.000	0.000	0.000	0.000
147	C	159	GLN	0	0.015	0.020	41.926	0.170	0.170	0.000	0.000	0.000	0.000
148	C	160	SER	0	-0.018	-0.025	38.359	-0.170	-0.170	0.000	0.000	0.000	0.000
149	C	161	GLU	-1	-0.854	-0.939	39.482	7.919	7.919	0.000	0.000	0.000	0.000
150	C	162	GLY	0	0.001	0.010	42.637	-0.069	-0.069	0.000	0.000	0.000	0.000
151	C	163	LEU	0	-0.022	-0.014	43.551	-0.152	-0.152	0.000	0.000	0.000	0.000
152	C	164	ARG	1	0.857	0.941	38.255	-8.102	-8.102	0.000	0.000	0.000	0.000
153	C	165	GLU	-1	-0.895	-0.942	43.845	6.490	6.490	0.000	0.000	0.000	0.000
154	C	166	ALA	0	0.037	0.007	47.082	-0.052	-0.052	0.000	0.000	0.000	0.000
155	C	167	PHE	0	-0.041	-0.037	43.090	-0.049	-0.049	0.000	0.000	0.000	0.000
156	C	168	SER	0	-0.086	-0.030	44.689	0.038	0.038	0.000	0.000	0.000	0.000
157	C	169	GLU	-1	-0.920	-0.953	45.946	6.223	6.223	0.000	0.000	0.000	0.000
158	C	170	LEU	0	-0.085	-0.028	46.412	-0.154	-0.154	0.000	0.000	0.000	0.000
159	C	171	ASP	-1	-0.795	-0.916	49.281	5.942	5.942	0.000	0.000	0.000	0.000
160	C	172	MET	0	-0.071	-0.044	45.480	0.098	0.098	0.000	0.000	0.000	0.000
161	C	173	THR	0	-0.037	0.017	49.459	0.002	0.002	0.000	0.000	0.000	0.000
162	C	174	SER	0	-0.059	-0.035	52.162	-0.081	-0.081	0.000	0.000	0.000	0.000
163	C	175	GLU	-1	-0.907	-0.940	50.080	6.386	6.386	0.000	0.000	0.000	0.000
164	C	176	VAL	0	-0.054	-0.026	48.992	0.144	0.144	0.000	0.000	0.000	0.000
165	C	177	LEU	0	0.012	0.013	46.005	-0.086	-0.086	0.000	0.000	0.000	0.000
166	C	178	GLN	0	-0.034	-0.025	49.129	0.034	0.034	0.000	0.000	0.000	0.000
167	C	179	ILE	0	0.024	0.012	45.659	-0.039	-0.039	0.000	0.000	0.000	0.000
168	C	180	THR	0	-0.025	-0.013	50.071	-0.077	-0.077	0.000	0.000	0.000	0.000
169	C	181	MET	0	-0.010	-0.001	45.999	0.066	0.066	0.000	0.000	0.000	0.000
170	C	182	SER	0	0.033	0.014	51.543	-0.045	-0.045	0.000	0.000	0.000	0.000
171	C	183	PRO	0	-0.019	0.007	54.449	0.045	0.045	0.000	0.000	0.000	0.000
172	C	184	ASP	-1	-0.894	-0.949	55.963	5.313	5.313	0.000	0.000	0.000	0.000
173	C	185	LYS	1	0.876	0.957	57.406	-5.041	-5.041	0.000	0.000	0.000	0.000
174	C	186	PRO	0	-0.013	-0.028	56.336	-0.080	-0.080	0.000	0.000	0.000	0.000
175	C	187	TYR	0	0.003	0.012	53.644	0.002	0.002	0.000	0.000	0.000	0.000
176	C	188	PHE	0	0.044	0.011	46.365	0.092	0.092	0.000	0.000	0.000	0.000
177	C	189	ARG	1	0.789	0.862	51.868	-5.634	-5.634	0.000	0.000	0.000	0.000
178	C	190	LEU	0	0.005	0.023	47.467	0.053	0.053	0.000	0.000	0.000	0.000
179	C	191	SER	0	-0.030	-0.027	51.155	-0.166	-0.166	0.000	0.000	0.000	0.000
180	C	192	THR	0	0.035	0.036	51.078	0.079	0.079	0.000	0.000	0.000	0.000
181	C	193	PHE	0	-0.036	-0.064	53.653	-0.131	-0.131	0.000	0.000	0.000	0.000
182	C	194	GLY	0	0.079	0.046	55.855	0.025	0.025	0.000	0.000	0.000	0.000
183	C	195	ASN	0	-0.018	-0.030	56.424	-0.105	-0.105	0.000	0.000	0.000	0.000
184	C	196	ALA	0	-0.040	-0.003	59.092	-0.021	-0.021	0.000	0.000	0.000	0.000
185	C	197	GLY	0	0.045	0.020	59.765	-0.059	-0.059	0.000	0.000	0.000	0.000
186	C	198	SER	0	-0.074	-0.017	58.519	0.079	0.079	0.000	0.000	0.000	0.000
187	C	199	SER	0	0.024	0.009	55.667	-0.070	-0.070	0.000	0.000	0.000	0.000
188	C	200	HIS	1	0.862	0.902	55.367	-5.461	-5.461	0.000	0.000	0.000	0.000
189	C	201	LEU	0	0.045	0.052	49.746	-0.047	-0.047	0.000	0.000	0.000	0.000
190	C	202	ASP	-1	-0.778	-0.871	53.117	5.704	5.704	0.000	0.000	0.000	0.000
191	C	203	TYR	0	0.033	0.014	48.943	0.013	0.013	0.000	0.000	0.000	0.000
192	C	204	PRO	0	-0.024	-0.023	52.816	0.011	0.011	0.000	0.000	0.000	0.000
193	C	205	LYS	1	1.011	0.976	52.507	-5.693	-5.693	0.000	0.000	0.000	0.000
194	C	206	ASP	-1	-0.979	-0.991	52.665	5.767	5.767	0.000	0.000	0.000	0.000
195	C	207	SER	0	-0.005	0.008	51.390	-0.009	-0.009	0.000	0.000	0.000	0.000
196	C	208	ASP	-1	-0.855	-0.920	50.554	6.213	6.213	0.000	0.000	0.000	0.000
197	C	209	LEU	0	-0.038	-0.024	47.425	0.141	0.141	0.000	0.000	0.000	0.000
198	C	210	MET	0	-0.064	-0.025	46.432	0.244	0.244	0.000	0.000	0.000	0.000
199	C	211	GLU	-1	-0.842	-0.923	42.502	7.504	7.504	0.000	0.000	0.000	0.000
200	C	212	ALA	0	-0.048	-0.030	44.188	0.014	0.014	0.000	0.000	0.000	0.000
201	C	213	PHE	0	0.006	-0.009	46.167	0.025	0.025	0.000	0.000	0.000	0.000
202	C	214	HIS	0	-0.024	-0.020	46.335	-0.107	-0.107	0.000	0.000	0.000	0.000
203	C	215	CYS	0	0.009	0.015	48.267	0.131	0.131	0.000	0.000	0.000	0.000
204	C	216	ASN	0	-0.003	0.000	49.976	-0.211	-0.211	0.000	0.000	0.000	0.000
205	C	217	GLN	0	0.046	0.004	52.705	-0.034	-0.034	0.000	0.000	0.000	0.000
206	C	218	THR	0	0.013	0.012	53.309	0.096	0.096	0.000	0.000	0.000	0.000
207	C	219	GLN	0	0.002	0.015	49.543	-0.142	-0.142	0.000	0.000	0.000	0.000
208	C	220	VAL	0	-0.028	-0.030	52.664	0.004	0.004	0.000	0.000	0.000	0.000
209	C	221	ASN	0	0.010	0.019	48.321	0.001	0.001	0.000	0.000	0.000	0.000
210	C	222	ARG	1	0.957	0.979	49.929	-5.918	-5.918	0.000	0.000	0.000	0.000
211	C	223	TYR	0	0.027	0.015	44.289	0.059	0.059	0.000	0.000	0.000	0.000
212	C	224	LYS	1	0.994	1.003	45.076	-6.742	-6.742	0.000	0.000	0.000	0.000
213	C	225	ILE	0	0.059	0.025	44.481	0.217	0.217	0.000	0.000	0.000	0.000
214	C	226	SER	0	-0.023	-0.014	43.402	0.167	0.167	0.000	0.000	0.000	0.000
215	C	227	LEU	0	-0.026	-0.013	40.205	0.219	0.219	0.000	0.000	0.000	0.000
216	C	228	LEU	0	0.052	0.013	39.442	0.240	0.240	0.000	0.000	0.000	0.000
217	C	229	LYS	1	0.966	1.002	40.367	-7.147	-7.147	0.000	0.000	0.000	0.000
218	C	230	PRO	0	-0.031	-0.026	35.608	0.035	0.035	0.000	0.000	0.000	0.000
219	C	231	SER	0	-0.023	0.003	36.065	0.225	0.225	0.000	0.000	0.000	0.000
220	C	232	THR	0	0.033	0.013	37.320	0.004	0.004	0.000	0.000	0.000	0.000
221	C	233	LYS	1	0.876	0.945	33.218	-8.921	-8.921	0.000	0.000	0.000	0.000
222	C	234	ALA	0	0.052	0.015	33.074	0.101	0.101	0.000	0.000	0.000	0.000
223	C	235	LEU	0	0.005	0.016	34.104	0.071	0.071	0.000	0.000	0.000	0.000
224	C	236	VAL	0	-0.028	-0.016	36.456	-0.050	-0.050	0.000	0.000	0.000	0.000
225	C	237	LEU	0	-0.011	-0.007	30.759	-0.003	-0.003	0.000	0.000	0.000	0.000
226	C	238	SER	0	-0.076	-0.007	34.071	0.073	0.073	0.000	0.000	0.000	0.000
227	C	239	CYS	0	-0.014	-0.017	35.224	-0.138	-0.138	0.000	0.000	0.000	0.000
228	C	240	LYS	1	0.878	0.936	37.011	-8.355	-8.355	0.000	0.000	0.000	0.000
229	C	241	VAL	0	0.059	0.033	37.102	0.265	0.265	0.000	0.000	0.000	0.000
230	C	242	SER	0	-0.068	-0.023	38.032	-0.268	-0.268	0.000	0.000	0.000	0.000
231	C	243	ILE	0	0.026	-0.007	39.475	0.143	0.143	0.000	0.000	0.000	0.000
232	C	244	ARG	1	0.915	0.955	36.296	-8.597	-8.597	0.000	0.000	0.000	0.000
233	C	245	THR	0	0.051	0.025	41.991	0.050	0.050	0.000	0.000	0.000	0.000
234	C	246	ASP	-1	-0.744	-0.863	41.890	7.470	7.470	0.000	0.000	0.000	0.000
235	C	247	ASN	0	0.011	-0.022	44.601	-0.064	-0.064	0.000	0.000	0.000	0.000
236	C	248	ARG	1	0.786	0.892	38.989	-7.977	-7.977	0.000	0.000	0.000	0.000
237	C	249	GLY	0	0.083	0.054	45.927	-0.076	-0.076	0.000	0.000	0.000	0.000
238	C	250	PHE	0	-0.039	-0.019	39.877	0.035	0.035	0.000	0.000	0.000	0.000
239	C	251	LEU	0	-0.029	-0.007	41.007	-0.059	-0.059	0.000	0.000	0.000	0.000
240	C	252	SER	0	-0.023	-0.006	36.651	0.232	0.232	0.000	0.000	0.000	0.000
241	C	253	LEU	0	-0.011	-0.010	37.253	-0.176	-0.176	0.000	0.000	0.000	0.000
242	C	254	GLN	0	-0.066	-0.030	33.991	0.011	0.011	0.000	0.000	0.000	0.000
243	C	255	TYR	0	0.036	0.001	33.332	-0.264	-0.264	0.000	0.000	0.000	0.000
244	C	256	MET	0	-0.017	0.000	32.446	0.327	0.327	0.000	0.000	0.000	0.000
245	C	257	ILE	0	0.015	-0.013	29.794	-0.291	-0.291	0.000	0.000	0.000	0.000
246	C	258	ARG	1	0.939	0.983	29.994	-8.971	-8.971	0.000	0.000	0.000	0.000
247	C	259	ASN	0	0.010	0.024	24.938	-0.405	-0.405	0.000	0.000	0.000	0.000
248	C	260	GLU	-1	-0.743	-0.849	27.614	10.716	10.716	0.000	0.000	0.000	0.000
249	C	261	ASP	-1	-0.874	-0.917	24.589	12.436	12.436	0.000	0.000	0.000	0.000
250	C	262	GLY	0	-0.046	-0.030	27.873	0.030	0.030	0.000	0.000	0.000	0.000
251	C	263	GLN	0	0.005	0.001	22.879	-0.009	-0.009	0.000	0.000	0.000	0.000
252	C	264	ILE	0	-0.031	-0.015	27.856	-0.273	-0.273	0.000	0.000	0.000	0.000
253	C	265	CYS	0	0.009	0.018	24.889	0.532	0.532	0.000	0.000	0.000	0.000
254	C	266	PHE	0	0.016	0.003	27.631	-0.501	-0.501	0.000	0.000	0.000	0.000
255	C	267	VAL	0	-0.011	0.000	28.144	0.365	0.365	0.000	0.000	0.000	0.000
256	C	268	GLU	-1	-0.896	-0.943	30.350	9.667	9.667	0.000	0.000	0.000	0.000
257	C	269	TYR	0	-0.006	-0.020	32.096	0.133	0.133	0.000	0.000	0.000	0.000
258	C	270	TYR	0	0.000	0.014	32.180	-0.351	-0.351	0.000	0.000	0.000	0.000
259	C	271	CYS	0	-0.042	-0.034	36.678	0.065	0.065	0.000	0.000	0.000	0.000
260	C	272	CYS	0	0.002	0.017	39.620	-0.066	-0.066	0.000	0.000	0.000	0.000
261	C	273	PRO	0	0.003	-0.004	42.043	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	274	ASP	-1	-0.920	-0.969	45.713	6.474	6.474	0.000	0.000	0.000	0.000
263	C	275	GLU	-1	-0.983	-0.985	48.126	6.327	6.327	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:13:ASP)