FMO DATABASE

FMODB ID: YYR62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3491072.328521
FMO2-HF: Nuclear repulsion	3384257.777823
FMO2-HF: Total energy	-106814.550698
FMO2-MP2: Total energy	-107116.212124

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.
-41.02	-38.511	12.259	-7.828	-6.94	0.087

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 : -0.900 / q_NPA : -0.954

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	-0.060	-0.031	3.501	-9.169	-5.726	0.127	-1.356	-2.214	0.001
4	C	16	SER	0	0.043	0.014	5.152	0.852	0.932	-0.001	-0.005	-0.073	0.000
5	C	17	LEU	0	-0.010	-0.005	8.293	-1.515	-1.515	0.000	0.000	0.000	0.000
6	C	18	VAL	0	-0.020	-0.007	4.120	2.531	2.702	0.000	-0.049	-0.123	0.000
7	C	19	ALA	0	-0.011	-0.010	7.583	-1.758	-1.758	0.000	0.000	0.000	0.000
8	C	20	SER	0	0.010	-0.018	10.140	0.232	0.232	0.000	0.000	0.000	0.000
9	C	21	LEU	0	-0.048	-0.019	12.676	-0.835	-0.835	0.000	0.000	0.000	0.000
10	C	22	ASP	-1	-0.831	-0.903	16.397	17.566	17.566	0.000	0.000	0.000	0.000
11	C	23	ASN	0	-0.012	-0.033	18.846	-0.737	-0.737	0.000	0.000	0.000	0.000
12	C	24	VAL	0	0.075	0.033	19.243	0.077	0.077	0.000	0.000	0.000	0.000
13	C	25	ARG	1	0.864	0.909	20.673	-11.840	-11.840	0.000	0.000	0.000	0.000
14	C	26	ASN	0	-0.084	-0.045	20.997	-1.035	-1.035	0.000	0.000	0.000	0.000
15	C	27	LEU	0	-0.008	-0.011	17.400	0.202	0.202	0.000	0.000	0.000	0.000
16	C	28	SER	0	0.012	-0.013	21.352	-0.580	-0.580	0.000	0.000	0.000	0.000
17	C	29	THR	0	-0.018	-0.015	23.726	-0.589	-0.589	0.000	0.000	0.000	0.000
18	C	30	ILE	0	0.030	0.011	24.206	-0.453	-0.453	0.000	0.000	0.000	0.000
19	C	31	LEU	0	0.027	0.009	20.722	-0.408	-0.408	0.000	0.000	0.000	0.000
20	C	32	LYS	1	0.966	0.984	25.324	-11.140	-11.140	0.000	0.000	0.000	0.000
21	C	33	ALA	0	-0.027	-0.003	28.606	-0.468	-0.468	0.000	0.000	0.000	0.000
22	C	34	ILE	0	0.008	0.003	25.709	-0.394	-0.394	0.000	0.000	0.000	0.000
23	C	35	HIS	0	-0.014	0.007	28.491	-0.066	-0.066	0.000	0.000	0.000	0.000
24	C	36	PHE	0	0.007	-0.005	30.042	-0.358	-0.358	0.000	0.000	0.000	0.000
25	C	37	ARG	1	0.869	0.931	30.003	-9.614	-9.614	0.000	0.000	0.000	0.000
26	C	38	GLU	-1	-0.862	-0.922	28.081	10.649	10.649	0.000	0.000	0.000	0.000
27	C	39	HIS	0	-0.009	-0.003	24.741	0.641	0.641	0.000	0.000	0.000	0.000
28	C	40	ALA	0	0.002	0.001	23.646	-0.395	-0.395	0.000	0.000	0.000	0.000
29	C	41	THR	0	-0.021	-0.018	22.355	0.436	0.436	0.000	0.000	0.000	0.000
30	C	42	CYS	0	-0.029	0.002	17.947	-0.246	-0.246	0.000	0.000	0.000	0.000
31	C	43	PHE	0	0.020	-0.001	18.640	0.442	0.442	0.000	0.000	0.000	0.000
32	C	44	ALA	0	0.009	0.009	14.093	-0.142	-0.142	0.000	0.000	0.000	0.000
33	C	45	THR	0	0.026	0.003	15.376	0.152	0.152	0.000	0.000	0.000	0.000
34	C	46	LYS	1	0.881	0.927	14.130	-18.982	-18.982	0.000	0.000	0.000	0.000
35	C	47	ASN	0	-0.004	-0.014	15.185	0.500	0.500	0.000	0.000	0.000	0.000
36	C	48	GLY	0	0.028	0.026	16.536	-0.761	-0.761	0.000	0.000	0.000	0.000
37	C	49	ILE	0	-0.025	-0.009	14.505	0.442	0.442	0.000	0.000	0.000	0.000
38	C	50	LYS	1	0.931	0.976	18.099	-13.151	-13.151	0.000	0.000	0.000	0.000
39	C	51	VAL	0	-0.009	0.004	20.537	0.351	0.351	0.000	0.000	0.000	0.000
40	C	52	THR	0	0.014	-0.014	22.820	-0.353	-0.353	0.000	0.000	0.000	0.000
41	C	53	VAL	0	0.004	0.017	26.059	0.180	0.180	0.000	0.000	0.000	0.000
42	C	54	GLU	-1	-0.767	-0.884	28.765	10.151	10.151	0.000	0.000	0.000	0.000
43	C	55	ASN	0	-0.074	-0.041	31.917	0.061	0.061	0.000	0.000	0.000	0.000
44	C	56	ALA	0	0.012	-0.013	34.917	-0.218	-0.218	0.000	0.000	0.000	0.000
45	C	57	LYS	1	0.928	0.949	35.406	-9.163	-9.163	0.000	0.000	0.000	0.000
46	C	58	CYS	0	0.013	0.027	37.414	-0.138	-0.138	0.000	0.000	0.000	0.000
47	C	59	VAL	0	-0.007	-0.008	35.336	-0.063	-0.063	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.028	-0.009	30.514	0.163	0.163	0.000	0.000	0.000	0.000
49	C	61	ALA	0	-0.010	0.006	30.895	-0.178	-0.178	0.000	0.000	0.000	0.000
50	C	62	ASN	0	-0.013	-0.009	26.956	0.706	0.706	0.000	0.000	0.000	0.000
51	C	63	ALA	0	0.045	0.026	24.919	-0.374	-0.374	0.000	0.000	0.000	0.000
52	C	64	PHE	0	-0.029	-0.021	20.461	0.471	0.471	0.000	0.000	0.000	0.000
53	C	65	ILE	0	0.002	0.005	19.517	-0.478	-0.478	0.000	0.000	0.000	0.000
54	C	66	GLN	0	0.032	0.002	19.217	0.951	0.951	0.000	0.000	0.000	0.000
55	C	67	ALA	0	0.066	0.004	15.332	0.136	0.136	0.000	0.000	0.000	0.000
56	C	68	GLY	0	-0.061	-0.027	16.464	0.580	0.580	0.000	0.000	0.000	0.000
57	C	69	ILE	0	-0.058	-0.012	18.960	-0.420	-0.420	0.000	0.000	0.000	0.000
58	C	70	PHE	0	-0.052	-0.032	14.047	-0.136	-0.136	0.000	0.000	0.000	0.000
59	C	71	GLN	0	0.044	0.036	14.833	-0.324	-0.324	0.000	0.000	0.000	0.000
60	C	72	GLU	-1	-0.792	-0.853	6.800	41.676	41.676	0.000	0.000	0.000	0.000
61	C	73	PHE	0	-0.026	-0.024	10.598	-0.474	-0.474	0.000	0.000	0.000	0.000
62	C	74	LYS	1	0.862	0.936	1.748	-115.931	-117.521	12.133	-6.284	-4.260	0.086
63	C	75	VAL	0	0.013	-0.013	8.407	1.383	1.383	0.000	0.000	0.000	0.000
64	C	76	GLN	0	-0.119	-0.062	3.964	-2.690	-2.344	0.001	-0.134	-0.213	0.000
65	C	77	GLU	-1	-0.890	-0.925	9.161	22.996	22.996	0.000	0.000	0.000	0.000
66	C	78	GLU	-1	-0.887	-0.932	12.832	17.620	17.620	0.000	0.000	0.000	0.000
67	C	79	SER	0	-0.022	-0.025	15.977	-0.722	-0.722	0.000	0.000	0.000	0.000
68	C	80	VAL	0	0.007	0.016	12.160	0.302	0.302	0.000	0.000	0.000	0.000
69	C	81	THR	0	-0.037	-0.031	15.258	-0.764	-0.764	0.000	0.000	0.000	0.000
70	C	82	PHE	0	0.033	0.015	13.898	0.233	0.233	0.000	0.000	0.000	0.000
71	C	83	ARG	1	0.838	0.936	18.535	-12.059	-12.059	0.000	0.000	0.000	0.000
72	C	84	ILE	0	0.037	0.018	17.865	0.542	0.542	0.000	0.000	0.000	0.000
73	C	85	ASN	0	0.027	0.011	21.122	-0.506	-0.506	0.000	0.000	0.000	0.000
74	C	86	LEU	0	0.000	-0.016	22.932	0.356	0.356	0.000	0.000	0.000	0.000
75	C	87	THR	0	0.037	0.016	24.391	0.099	0.099	0.000	0.000	0.000	0.000
76	C	88	VAL	0	0.059	0.043	21.733	0.050	0.050	0.000	0.000	0.000	0.000
77	C	89	LEU	0	-0.006	0.001	18.391	0.304	0.304	0.000	0.000	0.000	0.000
78	C	90	LEU	0	-0.020	-0.032	21.512	0.312	0.312	0.000	0.000	0.000	0.000
79	C	91	ASP	-1	-0.905	-0.945	24.148	11.101	11.101	0.000	0.000	0.000	0.000
80	C	92	CYS	0	-0.096	-0.054	19.876	0.064	0.064	0.000	0.000	0.000	0.000
81	C	93	LEU	0	-0.023	-0.024	18.260	0.200	0.200	0.000	0.000	0.000	0.000
82	C	94	SER	0	-0.076	-0.030	21.566	-0.198	-0.198	0.000	0.000	0.000	0.000
83	C	95	ILE	0	-0.001	-0.001	21.490	-0.500	-0.500	0.000	0.000	0.000	0.000
84	C	96	PHE	0	0.015	0.000	20.774	-0.215	-0.215	0.000	0.000	0.000	0.000
85	C	97	GLY	0	0.026	0.038	26.065	-0.382	-0.382	0.000	0.000	0.000	0.000
86	C	98	SER	0	-0.038	-0.039	28.098	0.339	0.339	0.000	0.000	0.000	0.000
87	C	99	SER	0	-0.069	-0.032	30.444	-0.177	-0.177	0.000	0.000	0.000	0.000
88	C	100	PRO	0	0.028	0.022	28.056	-0.214	-0.214	0.000	0.000	0.000	0.000
89	C	101	MET	0	0.033	0.021	30.624	-0.337	-0.337	0.000	0.000	0.000	0.000
90	C	102	PRO	0	0.015	-0.012	30.579	0.364	0.364	0.000	0.000	0.000	0.000
91	C	103	GLY	0	-0.015	-0.001	29.115	-0.165	-0.165	0.000	0.000	0.000	0.000
92	C	104	THR	0	-0.061	-0.024	27.693	0.164	0.164	0.000	0.000	0.000	0.000
93	C	105	LEU	0	-0.032	-0.014	23.107	-0.167	-0.167	0.000	0.000	0.000	0.000
94	C	106	THR	0	-0.002	0.003	20.728	0.038	0.038	0.000	0.000	0.000	0.000
95	C	107	ALA	0	0.016	0.018	17.061	0.113	0.113	0.000	0.000	0.000	0.000
96	C	108	LEU	0	-0.035	-0.039	14.808	-0.134	-0.134	0.000	0.000	0.000	0.000
97	C	109	ARG	1	0.838	0.900	5.061	-41.755	-41.696	-0.001	0.000	-0.057	0.000
98	C	110	MET	0	-0.036	-0.014	11.432	-1.142	-1.142	0.000	0.000	0.000	0.000
99	C	111	CYS	0	-0.044	-0.027	6.773	5.358	5.358	0.000	0.000	0.000	0.000
100	C	112	TYR	0	0.024	0.009	8.228	-2.630	-2.630	0.000	0.000	0.000	0.000
101	C	113	GLN	0	0.014	0.006	5.884	3.327	3.327	0.000	0.000	0.000	0.000
102	C	114	GLY	0	0.092	0.045	7.691	1.507	1.507	0.000	0.000	0.000	0.000
103	C	115	TYR	0	-0.049	-0.046	10.662	-0.591	-0.591	0.000	0.000	0.000	0.000
104	C	116	GLY	0	0.032	0.020	13.718	0.193	0.193	0.000	0.000	0.000	0.000
105	C	117	TYR	0	-0.065	-0.021	10.151	0.175	0.175	0.000	0.000	0.000	0.000
106	C	118	PRO	0	-0.042	-0.021	12.293	-0.593	-0.593	0.000	0.000	0.000	0.000
107	C	119	LEU	0	0.011	0.005	12.187	1.636	1.636	0.000	0.000	0.000	0.000
108	C	120	MET	0	-0.049	-0.017	9.903	-1.823	-1.823	0.000	0.000	0.000	0.000
109	C	121	LEU	0	-0.015	-0.014	11.949	0.909	0.909	0.000	0.000	0.000	0.000
110	C	122	PHE	0	0.012	0.003	9.109	-0.437	-0.437	0.000	0.000	0.000	0.000
111	C	123	LEU	0	0.020	0.009	14.136	0.431	0.431	0.000	0.000	0.000	0.000
112	C	124	GLU	-1	-0.919	-0.962	17.438	14.960	14.960	0.000	0.000	0.000	0.000
113	C	125	GLU	-1	-0.801	-0.902	19.535	11.962	11.962	0.000	0.000	0.000	0.000
114	C	126	GLY	0	-0.017	0.003	23.173	-0.327	-0.327	0.000	0.000	0.000	0.000
115	C	127	GLY	0	-0.011	0.001	21.974	-0.410	-0.410	0.000	0.000	0.000	0.000
116	C	128	VAL	0	-0.070	-0.026	22.006	0.232	0.232	0.000	0.000	0.000	0.000
117	C	129	VAL	0	0.005	-0.006	16.266	0.486	0.486	0.000	0.000	0.000	0.000
118	C	130	THR	0	-0.032	-0.011	18.756	-0.573	-0.573	0.000	0.000	0.000	0.000
119	C	131	VAL	0	-0.029	-0.014	13.914	0.978	0.978	0.000	0.000	0.000	0.000
120	C	132	CYS	0	-0.017	-0.001	15.559	-1.030	-1.030	0.000	0.000	0.000	0.000
121	C	133	LYS	1	0.963	0.980	14.656	-14.656	-14.656	0.000	0.000	0.000	0.000
122	C	134	ILE	0	0.011	0.005	15.852	-1.058	-1.058	0.000	0.000	0.000	0.000
123	C	135	ASN	0	-0.002	-0.007	16.545	1.138	1.138	0.000	0.000	0.000	0.000
124	C	136	THR	0	-0.013	-0.011	15.447	-0.605	-0.605	0.000	0.000	0.000	0.000
125	C	137	GLN	0	-0.046	-0.030	18.244	-0.487	-0.487	0.000	0.000	0.000	0.000
126	C	138	GLU	-1	-0.816	-0.888	20.359	14.719	14.719	0.000	0.000	0.000	0.000
127	C	139	PRO	0	-0.053	-0.025	20.550	-0.498	-0.498	0.000	0.000	0.000	0.000
128	C	140	GLU	-1	-0.820	-0.900	23.425	10.503	10.503	0.000	0.000	0.000	0.000
129	C	141	GLU	-1	-0.923	-0.969	27.066	9.695	9.695	0.000	0.000	0.000	0.000
130	C	142	THR	0	-0.077	-0.028	26.752	0.045	0.045	0.000	0.000	0.000	0.000
131	C	143	LEU	0	-0.035	-0.013	29.157	-0.156	-0.156	0.000	0.000	0.000	0.000
132	C	144	ASP	-1	-0.903	-0.952	30.990	10.345	10.345	0.000	0.000	0.000	0.000
133	C	145	PHE	0	-0.042	-0.025	32.906	-0.377	-0.377	0.000	0.000	0.000	0.000
134	C	146	ASP	-1	-0.796	-0.892	34.183	9.334	9.334	0.000	0.000	0.000	0.000
135	C	147	PHE	0	-0.053	-0.021	35.242	-0.324	-0.324	0.000	0.000	0.000	0.000
136	C	148	CYS	0	0.036	0.011	36.514	0.140	0.140	0.000	0.000	0.000	0.000
137	C	149	SER	0	-0.039	-0.023	37.762	-0.216	-0.216	0.000	0.000	0.000	0.000
138	C	150	THR	0	0.007	-0.011	39.531	-0.157	-0.157	0.000	0.000	0.000	0.000
139	C	151	ASN	0	-0.044	-0.027	40.782	-0.050	-0.050	0.000	0.000	0.000	0.000
140	C	152	VAL	0	-0.059	-0.028	40.314	-0.090	-0.090	0.000	0.000	0.000	0.000
141	C	153	ILE	0	-0.013	0.019	43.331	-0.087	-0.087	0.000	0.000	0.000	0.000
142	C	154	ASN	0	-0.008	-0.018	45.963	-0.137	-0.137	0.000	0.000	0.000	0.000
143	C	155	LYS	1	0.932	0.956	38.962	-7.900	-7.900	0.000	0.000	0.000	0.000
144	C	156	ILE	0	-0.028	-0.011	43.210	-0.154	-0.154	0.000	0.000	0.000	0.000
145	C	157	ILE	0	-0.052	-0.013	39.226	0.257	0.257	0.000	0.000	0.000	0.000
146	C	158	LEU	0	0.011	0.012	41.700	-0.173	-0.173	0.000	0.000	0.000	0.000
147	C	159	GLN	0	-0.003	-0.001	41.063	0.163	0.163	0.000	0.000	0.000	0.000
148	C	160	SER	0	0.005	-0.003	38.481	-0.057	-0.057	0.000	0.000	0.000	0.000
149	C	161	GLU	-1	-0.788	-0.898	38.785	8.163	8.163	0.000	0.000	0.000	0.000
150	C	162	GLY	0	-0.004	0.011	41.947	-0.072	-0.072	0.000	0.000	0.000	0.000
151	C	163	LEU	0	-0.039	-0.016	42.186	-0.161	-0.161	0.000	0.000	0.000	0.000
152	C	164	ARG	1	0.803	0.902	37.553	-8.289	-8.289	0.000	0.000	0.000	0.000
153	C	165	GLU	-1	-0.889	-0.934	43.419	6.643	6.643	0.000	0.000	0.000	0.000
154	C	166	ALA	0	0.025	0.006	46.722	-0.054	-0.054	0.000	0.000	0.000	0.000
155	C	167	PHE	0	-0.010	-0.028	42.798	-0.045	-0.045	0.000	0.000	0.000	0.000
156	C	168	SER	0	-0.091	-0.036	44.223	0.060	0.060	0.000	0.000	0.000	0.000
157	C	169	GLU	-1	-0.946	-0.967	45.767	6.308	6.308	0.000	0.000	0.000	0.000
158	C	170	LEU	0	-0.064	-0.018	46.262	-0.160	-0.160	0.000	0.000	0.000	0.000
159	C	171	ASP	-1	-0.784	-0.907	49.226	6.048	6.048	0.000	0.000	0.000	0.000
160	C	172	MET	0	-0.067	-0.035	45.663	0.104	0.104	0.000	0.000	0.000	0.000
161	C	173	THR	0	-0.067	-0.032	49.493	0.013	0.013	0.000	0.000	0.000	0.000
162	C	174	SER	0	-0.038	-0.021	51.979	-0.083	-0.083	0.000	0.000	0.000	0.000
163	C	175	GLU	-1	-0.837	-0.907	50.116	6.504	6.504	0.000	0.000	0.000	0.000
164	C	176	VAL	0	-0.054	-0.028	49.058	0.149	0.149	0.000	0.000	0.000	0.000
165	C	177	LEU	0	0.021	0.020	45.960	-0.094	-0.094	0.000	0.000	0.000	0.000
166	C	178	GLN	0	-0.019	-0.012	48.916	0.045	0.045	0.000	0.000	0.000	0.000
167	C	179	ILE	0	0.028	0.013	45.224	-0.043	-0.043	0.000	0.000	0.000	0.000
168	C	180	THR	0	-0.032	-0.012	49.642	-0.105	-0.105	0.000	0.000	0.000	0.000
169	C	181	MET	0	-0.020	0.002	45.099	0.061	0.061	0.000	0.000	0.000	0.000
170	C	182	SER	0	0.019	-0.003	50.862	-0.047	-0.047	0.000	0.000	0.000	0.000
171	C	183	PRO	0	-0.005	0.010	53.682	0.047	0.047	0.000	0.000	0.000	0.000
172	C	184	ASP	-1	-0.913	-0.957	55.075	5.419	5.419	0.000	0.000	0.000	0.000
173	C	185	LYS	1	0.891	0.967	56.622	-5.123	-5.123	0.000	0.000	0.000	0.000
174	C	186	PRO	0	-0.007	-0.025	55.599	-0.081	-0.081	0.000	0.000	0.000	0.000
175	C	187	TYR	0	0.018	0.005	52.828	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	188	PHE	0	0.049	0.010	45.672	0.098	0.098	0.000	0.000	0.000	0.000
177	C	189	ARG	1	0.771	0.837	51.192	-5.711	-5.711	0.000	0.000	0.000	0.000
178	C	190	LEU	0	0.018	0.032	46.834	0.055	0.055	0.000	0.000	0.000	0.000
179	C	191	SER	0	-0.022	-0.017	50.747	-0.175	-0.175	0.000	0.000	0.000	0.000
180	C	192	THR	0	0.030	0.028	50.914	0.086	0.086	0.000	0.000	0.000	0.000
181	C	193	PHE	0	-0.040	-0.062	53.498	-0.139	-0.139	0.000	0.000	0.000	0.000
182	C	194	GLY	0	0.084	0.061	55.896	0.022	0.022	0.000	0.000	0.000	0.000
183	C	195	ASN	0	-0.013	-0.021	56.470	-0.115	-0.115	0.000	0.000	0.000	0.000
184	C	196	ALA	0	-0.044	-0.010	59.119	-0.021	-0.021	0.000	0.000	0.000	0.000
185	C	197	GLY	0	0.047	0.022	59.727	-0.061	-0.061	0.000	0.000	0.000	0.000
186	C	198	SER	0	-0.070	-0.018	58.451	0.087	0.087	0.000	0.000	0.000	0.000
187	C	199	SER	0	0.019	0.009	55.452	-0.080	-0.080	0.000	0.000	0.000	0.000
188	C	200	HIS	1	0.841	0.891	55.010	-5.561	-5.561	0.000	0.000	0.000	0.000
189	C	201	LEU	0	0.055	0.056	49.145	-0.058	-0.058	0.000	0.000	0.000	0.000
190	C	202	ASP	-1	-0.776	-0.859	52.604	5.789	5.789	0.000	0.000	0.000	0.000
191	C	203	TYR	0	0.054	0.025	48.129	0.010	0.010	0.000	0.000	0.000	0.000
192	C	204	PRO	0	-0.019	-0.015	52.106	0.006	0.006	0.000	0.000	0.000	0.000
193	C	205	LYS	1	0.919	0.925	51.593	-5.683	-5.683	0.000	0.000	0.000	0.000
194	C	206	ASP	-1	-0.903	-0.939	51.671	5.839	5.839	0.000	0.000	0.000	0.000
195	C	207	SER	0	-0.040	-0.005	50.442	0.011	0.011	0.000	0.000	0.000	0.000
196	C	208	ASP	-1	-0.856	-0.928	49.765	6.283	6.283	0.000	0.000	0.000	0.000
197	C	209	LEU	0	-0.025	-0.016	46.523	0.151	0.151	0.000	0.000	0.000	0.000
198	C	210	MET	0	-0.058	-0.019	45.511	0.255	0.255	0.000	0.000	0.000	0.000
199	C	211	GLU	-1	-0.800	-0.874	41.521	7.734	7.734	0.000	0.000	0.000	0.000
200	C	212	ALA	0	-0.036	-0.024	43.194	0.012	0.012	0.000	0.000	0.000	0.000
201	C	213	PHE	0	0.002	-0.012	45.136	0.029	0.029	0.000	0.000	0.000	0.000
202	C	214	HIS	0	-0.018	-0.013	45.218	-0.123	-0.123	0.000	0.000	0.000	0.000
203	C	215	CYS	0	-0.003	0.021	47.411	0.130	0.130	0.000	0.000	0.000	0.000
204	C	216	ASN	0	-0.008	-0.008	48.973	-0.212	-0.212	0.000	0.000	0.000	0.000
205	C	217	GLN	0	0.059	0.014	51.758	-0.082	-0.082	0.000	0.000	0.000	0.000
206	C	218	THR	0	0.016	0.029	52.535	0.114	0.114	0.000	0.000	0.000	0.000
207	C	219	GLN	0	0.008	0.023	48.524	-0.157	-0.157	0.000	0.000	0.000	0.000
208	C	220	VAL	0	-0.014	-0.027	52.066	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	221	ASN	0	0.007	0.021	47.941	-0.063	-0.063	0.000	0.000	0.000	0.000
210	C	222	ARG	1	0.951	0.971	49.708	-6.014	-6.014	0.000	0.000	0.000	0.000
211	C	223	TYR	0	0.021	0.000	44.017	0.059	0.059	0.000	0.000	0.000	0.000
212	C	224	LYS	1	0.876	0.921	45.474	-6.631	-6.631	0.000	0.000	0.000	0.000
213	C	225	ILE	0	0.030	0.014	44.485	0.221	0.221	0.000	0.000	0.000	0.000
214	C	226	SER	0	-0.020	-0.015	43.421	0.166	0.166	0.000	0.000	0.000	0.000
215	C	227	LEU	0	-0.018	-0.009	40.574	0.232	0.232	0.000	0.000	0.000	0.000
216	C	228	LEU	0	0.048	0.014	39.443	0.251	0.251	0.000	0.000	0.000	0.000
217	C	229	LYS	1	0.973	1.016	40.237	-7.233	-7.233	0.000	0.000	0.000	0.000
218	C	230	PRO	0	-0.008	-0.002	35.595	0.027	0.027	0.000	0.000	0.000	0.000
219	C	231	SER	0	-0.030	-0.011	35.978	0.210	0.210	0.000	0.000	0.000	0.000
220	C	232	THR	0	0.012	-0.012	37.091	0.007	0.007	0.000	0.000	0.000	0.000
221	C	233	LYS	1	0.835	0.918	33.104	-9.470	-9.470	0.000	0.000	0.000	0.000
222	C	234	ALA	0	0.033	0.005	32.704	0.108	0.108	0.000	0.000	0.000	0.000
223	C	235	LEU	0	-0.008	0.008	33.745	0.063	0.063	0.000	0.000	0.000	0.000
224	C	236	VAL	0	-0.025	-0.025	36.248	-0.064	-0.064	0.000	0.000	0.000	0.000
225	C	237	LEU	0	-0.023	-0.007	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
226	C	238	SER	0	-0.033	-0.007	33.426	0.157	0.157	0.000	0.000	0.000	0.000
227	C	239	CYS	0	-0.042	-0.020	34.286	-0.151	-0.151	0.000	0.000	0.000	0.000
228	C	240	LYS	1	0.828	0.897	36.173	-8.414	-8.414	0.000	0.000	0.000	0.000
229	C	241	VAL	0	0.055	0.029	36.308	0.270	0.270	0.000	0.000	0.000	0.000
230	C	242	SER	0	-0.052	-0.008	37.451	-0.354	-0.354	0.000	0.000	0.000	0.000
231	C	243	ILE	0	0.014	-0.020	38.747	0.151	0.151	0.000	0.000	0.000	0.000
232	C	244	ARG	1	0.890	0.940	35.416	-8.874	-8.874	0.000	0.000	0.000	0.000
233	C	245	THR	0	0.041	0.017	41.386	0.054	0.054	0.000	0.000	0.000	0.000
234	C	246	ASP	-1	-0.762	-0.873	41.436	7.641	7.641	0.000	0.000	0.000	0.000
235	C	247	ASN	0	-0.007	-0.020	43.982	-0.027	-0.027	0.000	0.000	0.000	0.000
236	C	248	ARG	1	0.803	0.905	38.588	-8.175	-8.175	0.000	0.000	0.000	0.000
237	C	249	GLY	0	0.073	0.047	45.430	-0.084	-0.084	0.000	0.000	0.000	0.000
238	C	250	PHE	0	-0.020	-0.001	39.361	0.022	0.022	0.000	0.000	0.000	0.000
239	C	251	LEU	0	-0.010	-0.002	40.744	-0.062	-0.062	0.000	0.000	0.000	0.000
240	C	252	SER	0	-0.014	0.002	36.005	0.251	0.251	0.000	0.000	0.000	0.000
241	C	253	LEU	0	-0.003	-0.003	36.745	-0.198	-0.198	0.000	0.000	0.000	0.000
242	C	254	GLN	0	-0.043	-0.025	33.558	0.005	0.005	0.000	0.000	0.000	0.000
243	C	255	TYR	0	0.003	-0.016	32.671	-0.284	-0.284	0.000	0.000	0.000	0.000
244	C	256	MET	0	-0.005	0.003	31.678	0.349	0.349	0.000	0.000	0.000	0.000
245	C	257	ILE	0	0.021	-0.011	29.142	-0.305	-0.305	0.000	0.000	0.000	0.000
246	C	258	ARG	1	0.926	0.973	29.087	-9.296	-9.296	0.000	0.000	0.000	0.000
247	C	259	ASN	0	0.011	0.011	23.578	-0.462	-0.462	0.000	0.000	0.000	0.000
248	C	260	GLU	-1	-0.739	-0.842	26.724	11.225	11.225	0.000	0.000	0.000	0.000
249	C	261	ASP	-1	-0.877	-0.909	24.002	12.800	12.800	0.000	0.000	0.000	0.000
250	C	262	GLY	0	-0.045	-0.029	26.807	0.028	0.028	0.000	0.000	0.000	0.000
251	C	263	GLN	0	0.014	0.008	21.439	-0.121	-0.121	0.000	0.000	0.000	0.000
252	C	264	ILE	0	-0.046	-0.022	26.667	-0.283	-0.283	0.000	0.000	0.000	0.000
253	C	265	CYS	0	0.009	0.018	24.014	0.561	0.561	0.000	0.000	0.000	0.000
254	C	266	PHE	0	0.027	0.004	26.713	-0.538	-0.538	0.000	0.000	0.000	0.000
255	C	267	VAL	0	-0.018	-0.003	27.458	0.395	0.395	0.000	0.000	0.000	0.000
256	C	268	GLU	-1	-0.858	-0.893	29.775	9.726	9.726	0.000	0.000	0.000	0.000
257	C	269	TYR	0	-0.015	-0.035	31.713	0.145	0.145	0.000	0.000	0.000	0.000
258	C	270	TYR	0	-0.038	-0.030	31.853	-0.387	-0.387	0.000	0.000	0.000	0.000
259	C	271	CYS	0	-0.038	-0.031	36.353	0.069	0.069	0.000	0.000	0.000	0.000
260	C	272	CYS	0	0.007	0.031	39.419	-0.070	-0.070	0.000	0.000	0.000	0.000
261	C	273	PRO	0	0.015	0.003	41.886	-0.007	-0.007	0.000	0.000	0.000	0.000
262	C	274	ASP	-1	-0.900	-0.944	45.537	6.605	6.605	0.000	0.000	0.000	0.000
263	C	275	GLU	-1	-0.978	-0.983	48.072	6.408	6.408	0.000	0.000	0.000	0.000

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