FMO DATABASE

FMODB ID: VRY81

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	OptAll
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	-3489405.493998
FMO2-HF: Nuclear repulsion	3382590.16006
FMO2-HF: Total energy	-106815.333938
FMO2-MP2: Total energy	-107116.980322

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.
-53.345	-52.184	19.532	-11.013	-9.679	0.101

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 : -0.862 / q_NPA : -0.925

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	-0.030	3.019	-12.385	-7.818	0.974	-2.109	-3.432	0.004
4	C	16	SER	0	0.029	-0.017	4.937	1.470	1.596	-0.001	-0.006	-0.118	0.000
5	C	17	LEU	0	-0.018	-0.003	7.845	-2.627	-2.627	0.000	0.000	0.000	0.000
6	C	18	VAL	0	-0.034	-0.015	3.407	1.899	2.515	0.028	-0.264	-0.380	0.002
7	C	19	ALA	0	-0.011	0.000	6.881	-1.887	-1.887	0.000	0.000	0.000	0.000
8	C	20	SER	0	0.004	-0.021	9.397	-0.134	-0.134	0.000	0.000	0.000	0.000
9	C	21	LEU	0	-0.059	-0.030	11.853	-0.761	-0.761	0.000	0.000	0.000	0.000
10	C	22	ASP	-1	-0.851	-0.924	15.659	18.078	18.078	0.000	0.000	0.000	0.000
11	C	23	ASN	0	-0.013	-0.027	18.137	-0.786	-0.786	0.000	0.000	0.000	0.000
12	C	24	VAL	0	0.033	0.010	18.545	0.174	0.174	0.000	0.000	0.000	0.000
13	C	25	ARG	1	0.813	0.881	20.089	-12.132	-12.132	0.000	0.000	0.000	0.000
14	C	26	ASN	0	-0.039	-0.034	20.456	-1.096	-1.096	0.000	0.000	0.000	0.000
15	C	27	LEU	0	0.006	0.009	16.700	0.111	0.111	0.000	0.000	0.000	0.000
16	C	28	SER	0	0.029	0.003	20.747	-0.569	-0.569	0.000	0.000	0.000	0.000
17	C	29	THR	0	-0.016	-0.016	22.871	-0.646	-0.646	0.000	0.000	0.000	0.000
18	C	30	ILE	0	0.005	0.001	23.266	-0.497	-0.497	0.000	0.000	0.000	0.000
19	C	31	LEU	0	0.015	0.001	19.912	-0.346	-0.346	0.000	0.000	0.000	0.000
20	C	32	LYS	1	0.962	0.973	24.480	-11.527	-11.527	0.000	0.000	0.000	0.000
21	C	33	ALA	0	0.001	0.013	27.799	-0.463	-0.463	0.000	0.000	0.000	0.000
22	C	34	ILE	0	0.009	0.013	24.667	-0.380	-0.380	0.000	0.000	0.000	0.000
23	C	35	HIS	0	-0.003	0.012	27.696	-0.192	-0.192	0.000	0.000	0.000	0.000
24	C	36	PHE	0	-0.014	-0.017	29.205	-0.428	-0.428	0.000	0.000	0.000	0.000
25	C	37	ARG	1	0.851	0.919	29.512	-9.832	-9.832	0.000	0.000	0.000	0.000
26	C	38	GLU	-1	-0.836	-0.904	28.200	10.981	10.981	0.000	0.000	0.000	0.000
27	C	39	HIS	0	-0.004	0.004	24.651	0.722	0.722	0.000	0.000	0.000	0.000
28	C	40	ALA	0	-0.004	0.001	23.295	-0.431	-0.431	0.000	0.000	0.000	0.000
29	C	41	THR	0	-0.027	-0.007	21.890	0.438	0.438	0.000	0.000	0.000	0.000
30	C	42	CYS	0	-0.035	-0.005	17.493	-0.244	-0.244	0.000	0.000	0.000	0.000
31	C	43	PHE	0	0.029	0.005	17.896	0.403	0.403	0.000	0.000	0.000	0.000
32	C	44	ALA	0	0.014	0.012	13.673	-0.091	-0.091	0.000	0.000	0.000	0.000
33	C	45	THR	0	0.020	-0.007	14.576	0.446	0.446	0.000	0.000	0.000	0.000
34	C	46	LYS	1	0.860	0.919	13.835	-20.032	-20.032	0.000	0.000	0.000	0.000
35	C	47	ASN	0	0.015	0.002	14.874	0.526	0.526	0.000	0.000	0.000	0.000
36	C	48	GLY	0	0.012	0.012	16.009	-0.799	-0.799	0.000	0.000	0.000	0.000
37	C	49	ILE	0	-0.013	-0.001	13.532	0.625	0.625	0.000	0.000	0.000	0.000
38	C	50	LYS	1	0.884	0.951	17.277	-13.509	-13.509	0.000	0.000	0.000	0.000
39	C	51	VAL	0	-0.008	-0.007	19.730	0.485	0.485	0.000	0.000	0.000	0.000
40	C	52	THR	0	0.011	-0.005	22.137	-0.369	-0.369	0.000	0.000	0.000	0.000
41	C	53	VAL	0	-0.008	0.008	25.489	0.188	0.188	0.000	0.000	0.000	0.000
42	C	54	GLU	-1	-0.744	-0.870	28.242	10.516	10.516	0.000	0.000	0.000	0.000
43	C	55	ASN	0	-0.066	-0.034	31.458	0.052	0.052	0.000	0.000	0.000	0.000
44	C	56	ALA	0	0.020	-0.004	35.012	-0.180	-0.180	0.000	0.000	0.000	0.000
45	C	57	LYS	1	0.904	0.933	34.523	-9.346	-9.346	0.000	0.000	0.000	0.000
46	C	58	CYS	0	0.010	0.025	36.639	-0.107	-0.107	0.000	0.000	0.000	0.000
47	C	59	VAL	0	0.001	-0.010	34.911	-0.071	-0.071	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.031	-0.007	29.665	0.156	0.156	0.000	0.000	0.000	0.000
49	C	61	ALA	0	-0.027	-0.005	30.339	-0.250	-0.250	0.000	0.000	0.000	0.000
50	C	62	ASN	0	-0.012	-0.018	26.685	0.727	0.727	0.000	0.000	0.000	0.000
51	C	63	ALA	0	0.051	0.025	24.039	-0.393	-0.393	0.000	0.000	0.000	0.000
52	C	64	PHE	0	-0.033	-0.023	19.921	0.481	0.481	0.000	0.000	0.000	0.000
53	C	65	ILE	0	0.023	0.012	18.569	-0.519	-0.519	0.000	0.000	0.000	0.000
54	C	66	GLN	0	0.030	0.008	18.272	1.139	1.139	0.000	0.000	0.000	0.000
55	C	67	ALA	0	0.046	0.001	14.865	0.093	0.093	0.000	0.000	0.000	0.000
56	C	68	GLY	0	-0.026	-0.010	15.936	0.609	0.609	0.000	0.000	0.000	0.000
57	C	69	ILE	0	-0.048	-0.012	18.518	-0.569	-0.569	0.000	0.000	0.000	0.000
58	C	70	PHE	0	-0.041	-0.018	13.495	-0.204	-0.204	0.000	0.000	0.000	0.000
59	C	71	GLN	0	0.042	0.022	14.392	-0.478	-0.478	0.000	0.000	0.000	0.000
60	C	72	GLU	-1	-0.800	-0.843	6.440	44.611	44.611	0.000	0.000	0.000	0.000
61	C	73	PHE	0	-0.029	-0.025	9.938	-0.677	-0.677	0.000	0.000	0.000	0.000
62	C	74	LYS	1	0.812	0.895	1.726	-125.651	-130.459	18.532	-8.397	-5.327	0.095
63	C	75	VAL	0	0.017	-0.002	8.150	0.759	0.759	0.000	0.000	0.000	0.000
64	C	76	GLN	0	-0.093	-0.038	4.371	6.386	6.891	0.000	-0.197	-0.308	0.000
65	C	77	GLU	-1	-0.868	-0.928	9.046	22.659	22.659	0.000	0.000	0.000	0.000
66	C	78	GLU	-1	-0.883	-0.927	12.697	18.107	18.107	0.000	0.000	0.000	0.000
67	C	79	SER	0	-0.021	-0.013	15.513	-0.849	-0.849	0.000	0.000	0.000	0.000
68	C	80	VAL	0	0.014	0.024	11.731	0.007	0.007	0.000	0.000	0.000	0.000
69	C	81	THR	0	-0.035	-0.040	14.878	-0.916	-0.916	0.000	0.000	0.000	0.000
70	C	82	PHE	0	0.011	0.014	13.635	0.181	0.181	0.000	0.000	0.000	0.000
71	C	83	ARG	1	0.833	0.915	18.463	-12.373	-12.373	0.000	0.000	0.000	0.000
72	C	84	ILE	0	0.028	0.007	17.951	0.565	0.565	0.000	0.000	0.000	0.000
73	C	85	ASN	0	0.021	0.003	21.189	-0.528	-0.528	0.000	0.000	0.000	0.000
74	C	86	LEU	0	0.001	-0.013	22.689	0.460	0.460	0.000	0.000	0.000	0.000
75	C	87	THR	0	0.008	0.009	24.157	0.069	0.069	0.000	0.000	0.000	0.000
76	C	88	VAL	0	0.063	0.040	21.571	0.154	0.154	0.000	0.000	0.000	0.000
77	C	89	LEU	0	-0.007	0.000	17.877	0.437	0.437	0.000	0.000	0.000	0.000
78	C	90	LEU	0	-0.017	-0.019	21.082	0.381	0.381	0.000	0.000	0.000	0.000
79	C	91	ASP	-1	-0.883	-0.931	23.719	11.523	11.523	0.000	0.000	0.000	0.000
80	C	92	CYS	0	-0.078	-0.049	19.390	0.126	0.126	0.000	0.000	0.000	0.000
81	C	93	LEU	0	-0.041	-0.032	17.218	0.195	0.195	0.000	0.000	0.000	0.000
82	C	94	SER	0	-0.074	-0.048	20.984	-0.336	-0.336	0.000	0.000	0.000	0.000
83	C	95	ILE	0	-0.001	0.015	21.631	-0.515	-0.515	0.000	0.000	0.000	0.000
84	C	96	PHE	0	0.017	0.007	20.714	-0.295	-0.295	0.000	0.000	0.000	0.000
85	C	97	GLY	0	-0.005	0.010	25.868	-0.495	-0.495	0.000	0.000	0.000	0.000
86	C	98	SER	0	-0.047	-0.047	27.348	0.371	0.371	0.000	0.000	0.000	0.000
87	C	99	SER	0	-0.051	-0.021	29.735	-0.201	-0.201	0.000	0.000	0.000	0.000
88	C	100	PRO	0	0.037	0.027	26.884	-0.262	-0.262	0.000	0.000	0.000	0.000
89	C	101	MET	0	0.016	0.015	29.759	-0.279	-0.279	0.000	0.000	0.000	0.000
90	C	102	PRO	0	0.040	0.001	30.092	0.357	0.357	0.000	0.000	0.000	0.000
91	C	103	GLY	0	-0.025	-0.008	28.459	-0.123	-0.123	0.000	0.000	0.000	0.000
92	C	104	THR	0	-0.042	-0.002	26.844	0.249	0.249	0.000	0.000	0.000	0.000
93	C	105	LEU	0	-0.026	-0.012	22.424	-0.199	-0.199	0.000	0.000	0.000	0.000
94	C	106	THR	0	0.010	-0.009	20.506	0.171	0.171	0.000	0.000	0.000	0.000
95	C	107	ALA	0	0.026	0.032	16.630	0.252	0.252	0.000	0.000	0.000	0.000
96	C	108	LEU	0	-0.024	-0.036	14.017	-0.287	-0.287	0.000	0.000	0.000	0.000
97	C	109	ARG	1	0.828	0.886	4.163	-48.194	-48.039	-0.001	-0.040	-0.114	0.000
98	C	110	MET	0	-0.015	-0.002	10.169	-2.062	-2.062	0.000	0.000	0.000	0.000
99	C	111	CYS	0	-0.044	-0.025	6.294	5.394	5.394	0.000	0.000	0.000	0.000
100	C	112	TYR	0	0.011	0.002	8.063	-3.184	-3.184	0.000	0.000	0.000	0.000
101	C	113	GLN	0	0.022	0.014	6.555	3.562	3.562	0.000	0.000	0.000	0.000
102	C	114	GLY	0	0.072	0.039	7.767	1.600	1.600	0.000	0.000	0.000	0.000
103	C	115	TYR	0	-0.039	-0.038	11.043	-0.566	-0.566	0.000	0.000	0.000	0.000
104	C	116	GLY	0	0.018	0.016	14.148	0.273	0.273	0.000	0.000	0.000	0.000
105	C	117	TYR	0	-0.042	-0.010	10.706	0.074	0.074	0.000	0.000	0.000	0.000
106	C	118	PRO	0	-0.028	-0.022	12.374	-0.859	-0.859	0.000	0.000	0.000	0.000
107	C	119	LEU	0	0.006	0.015	11.843	1.929	1.929	0.000	0.000	0.000	0.000
108	C	120	MET	0	-0.071	-0.025	9.693	-2.264	-2.264	0.000	0.000	0.000	0.000
109	C	121	LEU	0	0.004	-0.004	11.633	1.272	1.272	0.000	0.000	0.000	0.000
110	C	122	PHE	0	0.002	-0.009	8.950	-0.669	-0.669	0.000	0.000	0.000	0.000
111	C	123	LEU	0	0.026	0.014	13.882	0.571	0.571	0.000	0.000	0.000	0.000
112	C	124	GLU	-1	-0.902	-0.954	16.923	15.141	15.141	0.000	0.000	0.000	0.000
113	C	125	GLU	-1	-0.820	-0.893	19.323	12.379	12.379	0.000	0.000	0.000	0.000
114	C	126	GLY	0	0.003	0.014	22.792	-0.454	-0.454	0.000	0.000	0.000	0.000
115	C	127	GLY	0	-0.033	-0.015	22.153	-0.498	-0.498	0.000	0.000	0.000	0.000
116	C	128	VAL	0	-0.060	-0.024	22.359	0.212	0.212	0.000	0.000	0.000	0.000
117	C	129	VAL	0	0.037	0.011	16.506	0.354	0.354	0.000	0.000	0.000	0.000
118	C	130	THR	0	-0.046	-0.030	18.377	-0.991	-0.991	0.000	0.000	0.000	0.000
119	C	131	VAL	0	-0.021	-0.001	13.690	1.035	1.035	0.000	0.000	0.000	0.000
120	C	132	CYS	0	-0.017	-0.004	15.431	-1.209	-1.209	0.000	0.000	0.000	0.000
121	C	133	LYS	1	0.931	0.962	14.570	-14.743	-14.743	0.000	0.000	0.000	0.000
122	C	134	ILE	0	0.044	0.024	15.832	-0.984	-0.984	0.000	0.000	0.000	0.000
123	C	135	ASN	0	0.005	-0.010	16.334	0.989	0.989	0.000	0.000	0.000	0.000
124	C	136	THR	0	-0.002	0.007	15.277	-0.679	-0.679	0.000	0.000	0.000	0.000
125	C	137	GLN	0	-0.054	-0.037	18.053	-0.631	-0.631	0.000	0.000	0.000	0.000
126	C	138	GLU	-1	-0.785	-0.878	20.335	15.086	15.086	0.000	0.000	0.000	0.000
127	C	139	PRO	0	-0.043	-0.021	20.472	-0.439	-0.439	0.000	0.000	0.000	0.000
128	C	140	GLU	-1	-0.819	-0.889	23.385	10.647	10.647	0.000	0.000	0.000	0.000
129	C	141	GLU	-1	-0.888	-0.948	26.980	9.790	9.790	0.000	0.000	0.000	0.000
130	C	142	THR	0	-0.071	-0.025	25.742	-0.044	-0.044	0.000	0.000	0.000	0.000
131	C	143	LEU	0	-0.031	-0.019	28.416	-0.126	-0.126	0.000	0.000	0.000	0.000
132	C	144	ASP	-1	-0.896	-0.939	30.090	10.475	10.475	0.000	0.000	0.000	0.000
133	C	145	PHE	0	-0.029	-0.033	32.208	-0.351	-0.351	0.000	0.000	0.000	0.000
134	C	146	ASP	-1	-0.804	-0.881	33.769	9.247	9.247	0.000	0.000	0.000	0.000
135	C	147	PHE	0	-0.014	-0.010	34.635	-0.387	-0.387	0.000	0.000	0.000	0.000
136	C	148	CYS	0	0.022	0.012	35.986	0.068	0.068	0.000	0.000	0.000	0.000
137	C	149	SER	0	0.003	-0.014	37.305	-0.195	-0.195	0.000	0.000	0.000	0.000
138	C	150	THR	0	-0.024	-0.015	39.403	-0.154	-0.154	0.000	0.000	0.000	0.000
139	C	151	ASN	0	-0.008	-0.003	40.079	-0.011	-0.011	0.000	0.000	0.000	0.000
140	C	152	VAL	0	-0.045	-0.018	39.801	-0.073	-0.073	0.000	0.000	0.000	0.000
141	C	153	ILE	0	-0.015	0.009	42.777	-0.093	-0.093	0.000	0.000	0.000	0.000
142	C	154	ASN	0	0.002	-0.012	45.312	-0.178	-0.178	0.000	0.000	0.000	0.000
143	C	155	LYS	1	0.917	0.955	38.500	-8.052	-8.052	0.000	0.000	0.000	0.000
144	C	156	ILE	0	-0.001	0.000	42.636	-0.182	-0.182	0.000	0.000	0.000	0.000
145	C	157	ILE	0	-0.053	-0.035	38.696	0.284	0.284	0.000	0.000	0.000	0.000
146	C	158	LEU	0	0.035	0.019	41.026	-0.200	-0.200	0.000	0.000	0.000	0.000
147	C	159	GLN	0	-0.040	-0.029	40.302	0.189	0.189	0.000	0.000	0.000	0.000
148	C	160	SER	0	0.000	-0.028	36.989	-0.210	-0.210	0.000	0.000	0.000	0.000
149	C	161	GLU	-1	-0.794	-0.893	38.511	8.308	8.308	0.000	0.000	0.000	0.000
150	C	162	GLY	0	-0.006	0.013	41.525	-0.101	-0.101	0.000	0.000	0.000	0.000
151	C	163	LEU	0	-0.054	-0.027	41.245	-0.154	-0.154	0.000	0.000	0.000	0.000
152	C	164	ARG	1	0.762	0.866	36.652	-8.499	-8.499	0.000	0.000	0.000	0.000
153	C	165	GLU	-1	-0.880	-0.936	42.382	6.819	6.819	0.000	0.000	0.000	0.000
154	C	166	ALA	0	0.009	0.002	45.707	-0.085	-0.085	0.000	0.000	0.000	0.000
155	C	167	PHE	0	-0.007	-0.027	42.137	-0.054	-0.054	0.000	0.000	0.000	0.000
156	C	168	SER	0	-0.044	-0.018	43.718	0.084	0.084	0.000	0.000	0.000	0.000
157	C	169	GLU	-1	-0.958	-0.963	45.057	6.412	6.412	0.000	0.000	0.000	0.000
158	C	170	LEU	0	-0.070	-0.030	45.478	-0.164	-0.164	0.000	0.000	0.000	0.000
159	C	171	ASP	-1	-0.817	-0.907	48.123	6.185	6.185	0.000	0.000	0.000	0.000
160	C	172	MET	0	-0.003	-0.002	44.896	0.143	0.143	0.000	0.000	0.000	0.000
161	C	173	THR	0	-0.084	-0.050	48.837	0.017	0.017	0.000	0.000	0.000	0.000
162	C	174	SER	0	-0.027	-0.019	51.290	-0.111	-0.111	0.000	0.000	0.000	0.000
163	C	175	GLU	-1	-0.852	-0.911	49.360	6.568	6.568	0.000	0.000	0.000	0.000
164	C	176	VAL	0	-0.059	-0.017	48.159	0.160	0.160	0.000	0.000	0.000	0.000
165	C	177	LEU	0	0.023	0.022	45.211	-0.090	-0.090	0.000	0.000	0.000	0.000
166	C	178	GLN	0	-0.013	-0.007	48.230	0.039	0.039	0.000	0.000	0.000	0.000
167	C	179	ILE	0	0.003	-0.004	44.731	-0.022	-0.022	0.000	0.000	0.000	0.000
168	C	180	THR	0	-0.018	-0.003	48.977	-0.086	-0.086	0.000	0.000	0.000	0.000
169	C	181	MET	0	-0.028	-0.002	44.355	0.088	0.088	0.000	0.000	0.000	0.000
170	C	182	SER	0	0.009	-0.008	50.123	-0.064	-0.064	0.000	0.000	0.000	0.000
171	C	183	PRO	0	0.026	0.015	52.978	0.053	0.053	0.000	0.000	0.000	0.000
172	C	184	ASP	-1	-0.868	-0.928	54.567	5.489	5.489	0.000	0.000	0.000	0.000
173	C	185	LYS	1	0.880	0.949	56.111	-5.188	-5.188	0.000	0.000	0.000	0.000
174	C	186	PRO	0	-0.035	-0.021	54.767	-0.095	-0.095	0.000	0.000	0.000	0.000
175	C	187	TYR	0	0.028	0.005	52.396	0.011	0.011	0.000	0.000	0.000	0.000
176	C	188	PHE	0	0.064	0.017	45.135	0.125	0.125	0.000	0.000	0.000	0.000
177	C	189	ARG	1	0.784	0.861	50.647	-5.819	-5.819	0.000	0.000	0.000	0.000
178	C	190	LEU	0	0.062	0.055	45.903	0.051	0.051	0.000	0.000	0.000	0.000
179	C	191	SER	0	-0.033	-0.036	49.954	-0.229	-0.229	0.000	0.000	0.000	0.000
180	C	192	THR	0	0.029	0.032	50.482	0.081	0.081	0.000	0.000	0.000	0.000
181	C	193	PHE	0	-0.030	-0.038	53.102	-0.146	-0.146	0.000	0.000	0.000	0.000
182	C	194	GLY	0	0.101	0.066	55.341	0.061	0.061	0.000	0.000	0.000	0.000
183	C	195	ASN	0	-0.028	-0.030	55.926	-0.117	-0.117	0.000	0.000	0.000	0.000
184	C	196	ALA	0	-0.033	-0.006	58.600	-0.018	-0.018	0.000	0.000	0.000	0.000
185	C	197	GLY	0	0.035	0.024	59.667	-0.074	-0.074	0.000	0.000	0.000	0.000
186	C	198	SER	0	-0.057	-0.032	57.243	0.068	0.068	0.000	0.000	0.000	0.000
187	C	199	SER	0	0.014	0.016	54.386	-0.102	-0.102	0.000	0.000	0.000	0.000
188	C	200	HIS	1	0.829	0.886	54.138	-5.645	-5.645	0.000	0.000	0.000	0.000
189	C	201	LEU	0	0.057	0.052	48.231	-0.059	-0.059	0.000	0.000	0.000	0.000
190	C	202	ASP	-1	-0.798	-0.865	51.412	5.918	5.918	0.000	0.000	0.000	0.000
191	C	203	TYR	0	0.043	0.013	47.398	0.013	0.013	0.000	0.000	0.000	0.000
192	C	204	PRO	0	-0.011	-0.011	51.262	0.015	0.015	0.000	0.000	0.000	0.000
193	C	205	LYS	1	0.876	0.904	50.910	-5.734	-5.734	0.000	0.000	0.000	0.000
194	C	206	ASP	-1	-0.861	-0.919	51.069	5.941	5.941	0.000	0.000	0.000	0.000
195	C	207	SER	0	-0.021	0.007	50.228	-0.007	-0.007	0.000	0.000	0.000	0.000
196	C	208	ASP	-1	-0.864	-0.938	49.346	6.383	6.383	0.000	0.000	0.000	0.000
197	C	209	LEU	0	-0.014	0.000	45.755	0.151	0.151	0.000	0.000	0.000	0.000
198	C	210	MET	0	-0.073	-0.016	44.836	0.281	0.281	0.000	0.000	0.000	0.000
199	C	211	GLU	-1	-0.770	-0.861	40.805	7.917	7.917	0.000	0.000	0.000	0.000
200	C	212	ALA	0	-0.026	-0.013	42.775	0.001	0.001	0.000	0.000	0.000	0.000
201	C	213	PHE	0	-0.010	-0.018	44.785	0.067	0.067	0.000	0.000	0.000	0.000
202	C	214	HIS	0	-0.005	-0.005	44.849	-0.121	-0.121	0.000	0.000	0.000	0.000
203	C	215	CYS	0	-0.028	0.006	47.005	0.121	0.121	0.000	0.000	0.000	0.000
204	C	216	ASN	0	-0.006	-0.011	48.260	-0.204	-0.204	0.000	0.000	0.000	0.000
205	C	217	GLN	0	0.013	0.003	51.088	-0.123	-0.123	0.000	0.000	0.000	0.000
206	C	218	THR	0	-0.005	0.008	51.917	0.139	0.139	0.000	0.000	0.000	0.000
207	C	219	GLN	0	0.020	0.035	47.917	-0.176	-0.176	0.000	0.000	0.000	0.000
208	C	220	VAL	0	-0.020	-0.029	51.605	-0.008	-0.008	0.000	0.000	0.000	0.000
209	C	221	ASN	0	0.003	0.017	47.500	-0.040	-0.040	0.000	0.000	0.000	0.000
210	C	222	ARG	1	0.937	0.960	48.653	-6.171	-6.171	0.000	0.000	0.000	0.000
211	C	223	TYR	0	0.051	0.008	43.380	0.059	0.059	0.000	0.000	0.000	0.000
212	C	224	LYS	1	0.854	0.908	44.972	-6.670	-6.670	0.000	0.000	0.000	0.000
213	C	225	ILE	0	0.022	0.015	43.873	0.233	0.233	0.000	0.000	0.000	0.000
214	C	226	SER	0	-0.032	-0.026	42.463	0.179	0.179	0.000	0.000	0.000	0.000
215	C	227	LEU	0	-0.010	-0.003	39.689	0.247	0.247	0.000	0.000	0.000	0.000
216	C	228	LEU	0	0.041	0.021	38.587	0.252	0.252	0.000	0.000	0.000	0.000
217	C	229	LYS	1	0.935	0.979	39.117	-7.271	-7.271	0.000	0.000	0.000	0.000
218	C	230	PRO	0	0.002	0.008	34.746	0.038	0.038	0.000	0.000	0.000	0.000
219	C	231	SER	0	-0.012	-0.009	34.943	0.186	0.186	0.000	0.000	0.000	0.000
220	C	232	THR	0	0.000	-0.015	35.863	0.043	0.043	0.000	0.000	0.000	0.000
221	C	233	LYS	1	0.847	0.918	32.235	-9.728	-9.728	0.000	0.000	0.000	0.000
222	C	234	ALA	0	0.025	0.015	31.949	0.179	0.179	0.000	0.000	0.000	0.000
223	C	235	LEU	0	-0.011	-0.003	33.039	0.060	0.060	0.000	0.000	0.000	0.000
224	C	236	VAL	0	-0.016	-0.011	35.266	-0.051	-0.051	0.000	0.000	0.000	0.000
225	C	237	LEU	0	0.003	0.002	29.515	-0.021	-0.021	0.000	0.000	0.000	0.000
226	C	238	SER	0	-0.070	-0.005	32.330	0.124	0.124	0.000	0.000	0.000	0.000
227	C	239	CYS	0	0.003	0.002	33.710	-0.150	-0.150	0.000	0.000	0.000	0.000
228	C	240	LYS	1	0.801	0.890	35.483	-8.566	-8.566	0.000	0.000	0.000	0.000
229	C	241	VAL	0	0.049	0.027	35.600	0.323	0.323	0.000	0.000	0.000	0.000
230	C	242	SER	0	-0.081	-0.044	36.544	-0.386	-0.386	0.000	0.000	0.000	0.000
231	C	243	ILE	0	0.031	0.004	38.028	0.141	0.141	0.000	0.000	0.000	0.000
232	C	244	ARG	1	0.862	0.927	34.959	-9.043	-9.043	0.000	0.000	0.000	0.000
233	C	245	THR	0	0.028	0.002	41.267	0.010	0.010	0.000	0.000	0.000	0.000
234	C	246	ASP	-1	-0.731	-0.850	41.236	7.711	7.711	0.000	0.000	0.000	0.000
235	C	247	ASN	0	-0.041	-0.028	43.777	-0.045	-0.045	0.000	0.000	0.000	0.000
236	C	248	ARG	1	0.746	0.856	38.254	-8.293	-8.293	0.000	0.000	0.000	0.000
237	C	249	GLY	0	0.067	0.042	45.255	-0.032	-0.032	0.000	0.000	0.000	0.000
238	C	250	PHE	0	-0.011	0.005	38.820	0.015	0.015	0.000	0.000	0.000	0.000
239	C	251	LEU	0	-0.035	-0.011	40.331	-0.083	-0.083	0.000	0.000	0.000	0.000
240	C	252	SER	0	-0.008	0.000	35.288	0.243	0.243	0.000	0.000	0.000	0.000
241	C	253	LEU	0	-0.011	-0.001	36.454	-0.194	-0.194	0.000	0.000	0.000	0.000
242	C	254	GLN	0	-0.003	-0.010	33.135	0.002	0.002	0.000	0.000	0.000	0.000
243	C	255	TYR	0	0.025	0.018	32.128	-0.267	-0.267	0.000	0.000	0.000	0.000
244	C	256	MET	0	-0.010	-0.005	31.108	0.371	0.371	0.000	0.000	0.000	0.000
245	C	257	ILE	0	0.023	0.000	28.163	-0.321	-0.321	0.000	0.000	0.000	0.000
246	C	258	ARG	1	0.893	0.944	28.613	-9.706	-9.706	0.000	0.000	0.000	0.000
247	C	259	ASN	0	0.019	0.016	22.716	-0.503	-0.503	0.000	0.000	0.000	0.000
248	C	260	GLU	-1	-0.756	-0.848	25.860	11.554	11.554	0.000	0.000	0.000	0.000
249	C	261	ASP	-1	-0.871	-0.909	23.381	13.183	13.183	0.000	0.000	0.000	0.000
250	C	262	GLY	0	-0.040	-0.022	26.059	-0.061	-0.061	0.000	0.000	0.000	0.000
251	C	263	GLN	0	-0.020	-0.013	20.770	-0.347	-0.347	0.000	0.000	0.000	0.000
252	C	264	ILE	0	-0.039	-0.018	26.115	-0.270	-0.270	0.000	0.000	0.000	0.000
253	C	265	CYS	0	0.016	0.020	23.222	0.613	0.613	0.000	0.000	0.000	0.000
254	C	266	PHE	0	0.011	-0.005	25.802	-0.588	-0.588	0.000	0.000	0.000	0.000
255	C	267	VAL	0	-0.002	0.000	26.502	0.456	0.456	0.000	0.000	0.000	0.000
256	C	268	GLU	-1	-0.840	-0.883	28.945	9.814	9.814	0.000	0.000	0.000	0.000
257	C	269	TYR	0	-0.028	-0.037	31.002	0.169	0.169	0.000	0.000	0.000	0.000
258	C	270	TYR	0	-0.053	-0.049	31.462	-0.353	-0.353	0.000	0.000	0.000	0.000
259	C	271	CYS	0	-0.052	-0.036	35.667	0.087	0.087	0.000	0.000	0.000	0.000
260	C	272	CYS	0	0.012	0.022	38.763	-0.046	-0.046	0.000	0.000	0.000	0.000
261	C	273	PRO	0	0.029	0.019	41.458	0.003	0.003	0.000	0.000	0.000	0.000
262	C	274	ASP	-1	-0.878	-0.931	45.062	6.727	6.727	0.000	0.000	0.000	0.000
263	C	275	GLU	-1	-0.980	-0.985	47.506	6.463	6.463	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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