FMO DATABASE

FMODB ID: 82Q8Y

Calculation Name: 3A1J-B-Xray372

Preferred Name:

Target Type:

Ligand Name: sucrose

ligand 3-letter code: SUC

PDB ID: 3A1J

Chain ID: B

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3675649.998501
FMO2-HF: Nuclear repulsion	3566371.447222
FMO2-HF: Total energy	-109278.551279
FMO2-MP2: Total energy	-109591.129152

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(B:0:HIS)

Summations of interaction energy for fragment #1(B:0:HIS)

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.
-44.457	-46.284	21.913	-9.211	-10.875	0.021

Interaction energy analysis for fragmet #1(B:0:HIS)

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 : 0.000

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	B	2	LYS	1	0.716	0.835	1.968	-15.401	-16.456	13.378	-5.811	-6.512	0.064
4	B	3	PHE	0	0.068	0.024	6.452	-0.608	-0.608	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.906	0.947	10.068	-0.005	-0.005	0.000	0.000	0.000	0.000
6	B	5	ALA	0	0.020	0.030	12.974	-0.184	-0.184	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.792	0.882	16.612	0.151	0.151	0.000	0.000	0.000	0.000
8	B	7	ILE	0	0.034	0.033	20.033	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	8	VAL	0	0.003	-0.012	23.667	0.037	0.037	0.000	0.000	0.000	0.000
10	B	9	ASP	-1	-0.755	-0.852	26.261	-0.087	-0.087	0.000	0.000	0.000	0.000
11	B	10	GLY	0	0.044	0.012	28.903	0.006	0.006	0.000	0.000	0.000	0.000
12	B	11	ALA	0	0.018	0.019	31.428	0.012	0.012	0.000	0.000	0.000	0.000
13	B	12	CYS	0	0.015	0.001	26.674	0.001	0.001	0.000	0.000	0.000	0.000
14	B	13	LEU	0	-0.052	-0.013	26.344	0.008	0.008	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.035	-0.041	28.132	0.024	0.024	0.000	0.000	0.000	0.000
16	B	15	HIS	0	-0.003	-0.003	29.236	0.028	0.028	0.000	0.000	0.000	0.000
17	B	16	PHE	0	0.058	0.023	20.935	0.013	0.013	0.000	0.000	0.000	0.000
18	B	17	THR	0	-0.025	-0.023	26.830	0.020	0.020	0.000	0.000	0.000	0.000
19	B	18	ARG	1	0.760	0.852	28.582	0.069	0.069	0.000	0.000	0.000	0.000
20	B	19	ILE	0	0.032	0.030	26.296	0.008	0.008	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.040	0.009	25.323	0.005	0.005	0.000	0.000	0.000	0.000
22	B	21	ASN	0	-0.019	-0.009	26.868	0.022	0.022	0.000	0.000	0.000	0.000
23	B	22	MET	0	-0.016	0.026	29.972	0.005	0.005	0.000	0.000	0.000	0.000
24	B	23	ILE	0	0.021	-0.004	24.673	0.008	0.008	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.023	-0.017	28.188	0.011	0.011	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.759	0.883	29.156	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.032	0.001	29.990	0.003	0.003	0.000	0.000	0.000	0.000
28	B	27	ALA	0	0.021	0.017	27.429	0.000	0.000	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.965	0.999	27.999	-0.148	-0.148	0.000	0.000	0.000	0.000
30	B	29	THR	0	-0.034	-0.025	22.956	0.014	0.014	0.000	0.000	0.000	0.000
31	B	30	CYS	0	-0.026	0.004	22.876	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	31	THR	0	-0.002	-0.012	17.285	0.062	0.062	0.000	0.000	0.000	0.000
33	B	32	LEU	0	0.005	0.017	15.927	-0.034	-0.034	0.000	0.000	0.000	0.000
34	B	33	ARG	1	0.849	0.904	15.815	0.488	0.488	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.017	-0.006	12.297	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	35	SER	0	0.034	-0.009	13.303	-0.073	-0.073	0.000	0.000	0.000	0.000
37	B	36	PRO	0	-0.018	-0.015	11.920	0.065	0.065	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.829	-0.912	13.540	-0.860	-0.860	0.000	0.000	0.000	0.000
39	B	38	LYS	1	0.780	0.871	16.889	0.498	0.498	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.032	-0.018	17.131	-0.032	-0.032	0.000	0.000	0.000	0.000
41	B	40	ASN	0	0.010	0.003	19.216	-0.015	-0.015	0.000	0.000	0.000	0.000
42	B	41	PHE	0	-0.033	-0.017	20.199	0.044	0.044	0.000	0.000	0.000	0.000
43	B	42	ILE	0	0.015	0.015	19.536	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.044	-0.020	23.397	0.040	0.040	0.000	0.000	0.000	0.000
45	B	44	CYS	0	0.084	0.046	25.071	-0.020	-0.020	0.000	0.000	0.000	0.000
46	B	45	ASP	-1	-0.895	-0.957	26.934	0.084	0.084	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.938	0.971	27.937	-0.084	-0.084	0.000	0.000	0.000	0.000
48	B	47	LEU	0	-0.046	-0.023	31.104	0.015	0.015	0.000	0.000	0.000	0.000
49	B	48	ALA	0	0.038	0.017	34.232	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	49	ASN	0	0.054	0.025	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	50	GLY	0	0.035	0.035	37.058	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	51	GLY	0	-0.023	-0.020	33.072	0.006	0.006	0.000	0.000	0.000	0.000
53	B	52	VAL	0	0.011	-0.001	31.905	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.042	-0.025	29.102	0.005	0.005	0.000	0.000	0.000	0.000
55	B	54	MET	0	-0.062	-0.019	25.856	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	55	TRP	0	0.056	0.032	20.806	0.030	0.030	0.000	0.000	0.000	0.000
57	B	56	CYS	0	-0.037	-0.031	25.438	0.003	0.003	0.000	0.000	0.000	0.000
58	B	57	GLU	-1	-0.810	-0.882	22.362	-0.342	-0.342	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.021	-0.010	22.728	0.025	0.025	0.000	0.000	0.000	0.000
60	B	59	GLU	-1	-0.739	-0.853	21.955	-0.429	-0.429	0.000	0.000	0.000	0.000
61	B	60	GLN	0	-0.076	-0.056	16.438	0.107	0.107	0.000	0.000	0.000	0.000
62	B	61	GLU	-1	-0.861	-0.940	20.366	-0.337	-0.337	0.000	0.000	0.000	0.000
63	B	62	ASN	0	-0.057	-0.022	22.211	0.023	0.023	0.000	0.000	0.000	0.000
64	B	63	PHE	0	-0.020	-0.020	22.809	0.052	0.052	0.000	0.000	0.000	0.000
65	B	64	PHE	0	-0.059	-0.039	19.346	0.050	0.050	0.000	0.000	0.000	0.000
66	B	65	ASN	0	-0.010	-0.015	21.386	0.001	0.001	0.000	0.000	0.000	0.000
67	B	66	GLU	-1	-0.828	-0.898	16.710	-0.110	-0.110	0.000	0.000	0.000	0.000
68	B	67	PHE	0	0.039	0.015	13.813	0.114	0.114	0.000	0.000	0.000	0.000
69	B	68	GLN	0	-0.059	-0.030	9.994	-0.382	-0.382	0.000	0.000	0.000	0.000
70	B	69	MET	0	-0.049	-0.011	8.758	0.556	0.556	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.824	-0.877	1.944	-25.839	-26.752	8.537	-3.386	-4.238	-0.043
72	B	71	GLY	0	0.074	0.021	6.045	1.108	1.108	0.000	0.000	0.000	0.000
73	B	72	VAL	0	-0.069	-0.042	5.008	-0.428	-0.443	-0.001	-0.009	0.025	0.000
74	B	73	SER	0	-0.065	-0.063	5.081	0.314	0.470	-0.001	-0.005	-0.150	0.000
75	B	74	ALA	0	0.028	0.012	6.477	-0.116	-0.116	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.729	-0.794	7.899	-0.667	-0.667	0.000	0.000	0.000	0.000
77	B	76	ASN	0	-0.030	-0.014	9.948	0.516	0.516	0.000	0.000	0.000	0.000
78	B	77	ASN	0	0.067	0.039	8.026	-0.373	-0.373	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.771	-0.861	9.735	-0.433	-0.433	0.000	0.000	0.000	0.000
80	B	79	ILE	0	-0.033	-0.023	8.540	0.156	0.156	0.000	0.000	0.000	0.000
81	B	80	TYR	0	0.006	0.002	11.236	-0.011	-0.011	0.000	0.000	0.000	0.000
82	B	81	LEU	0	-0.030	-0.025	11.725	0.181	0.181	0.000	0.000	0.000	0.000
83	B	82	GLU	-1	-0.787	-0.867	14.696	0.211	0.211	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.020	-0.003	17.497	0.068	0.068	0.000	0.000	0.000	0.000
85	B	84	THR	0	-0.006	-0.004	19.903	-0.043	-0.043	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.036	0.007	23.561	0.013	0.013	0.000	0.000	0.000	0.000
87	B	86	GLU	-1	-0.792	-0.881	24.983	0.178	0.178	0.000	0.000	0.000	0.000
88	B	87	ASN	0	-0.039	-0.030	22.511	0.021	0.021	0.000	0.000	0.000	0.000
89	B	88	LEU	0	0.031	0.019	21.028	0.012	0.012	0.000	0.000	0.000	0.000
90	B	89	SER	0	0.023	-0.011	23.749	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	90	ARG	1	0.781	0.873	26.783	-0.201	-0.201	0.000	0.000	0.000	0.000
92	B	91	ALA	0	-0.007	-0.011	23.510	0.000	0.000	0.000	0.000	0.000	0.000
93	B	92	LEU	0	0.015	0.005	24.191	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	93	LYS	1	0.957	0.992	27.288	-0.133	-0.133	0.000	0.000	0.000	0.000
95	B	94	THR	0	-0.002	-0.018	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	95	ALA	0	0.026	0.014	28.445	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	96	GLN	0	0.004	0.016	30.103	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	97	ASN	0	-0.074	-0.043	32.799	0.002	0.002	0.000	0.000	0.000	0.000
99	B	98	ALA	0	-0.018	-0.005	28.236	0.011	0.011	0.000	0.000	0.000	0.000
100	B	99	ARG	1	0.877	0.936	28.737	-0.071	-0.071	0.000	0.000	0.000	0.000
101	B	100	ALA	0	-0.003	-0.008	24.706	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	101	LEU	0	0.009	0.016	22.198	0.032	0.032	0.000	0.000	0.000	0.000
103	B	102	LYS	1	0.877	0.938	18.689	-0.185	-0.185	0.000	0.000	0.000	0.000
104	B	103	ILE	0	0.044	0.022	15.962	0.043	0.043	0.000	0.000	0.000	0.000
105	B	104	LYS	1	0.921	0.961	10.635	-1.189	-1.189	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.025	0.031	7.495	0.008	0.008	0.000	0.000	0.000	0.000
107	B	106	THR	0	-0.096	-0.072	9.873	0.241	0.241	0.000	0.000	0.000	0.000
108	B	107	ASN	0	0.040	-0.003	8.698	-0.186	-0.186	0.000	0.000	0.000	0.000
109	B	108	LYS	1	0.808	0.900	11.187	-0.609	-0.609	0.000	0.000	0.000	0.000
110	B	109	HIS	0	0.039	0.023	14.522	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	110	PHE	0	0.036	0.014	13.869	-0.021	-0.021	0.000	0.000	0.000	0.000
112	B	111	PRO	0	0.006	0.018	10.442	0.016	0.016	0.000	0.000	0.000	0.000
113	B	112	CYS	0	-0.050	-0.021	12.166	-0.156	-0.156	0.000	0.000	0.000	0.000
114	B	113	LEU	0	0.033	0.017	12.899	0.079	0.079	0.000	0.000	0.000	0.000
115	B	114	THR	0	-0.046	-0.041	14.676	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	115	VAL	0	0.014	0.015	16.669	-0.035	-0.035	0.000	0.000	0.000	0.000
117	B	116	SER	0	-0.020	-0.044	19.754	0.031	0.031	0.000	0.000	0.000	0.000
118	B	117	VAL	0	0.002	0.001	21.670	-0.032	-0.032	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.829	-0.872	25.144	0.123	0.123	0.000	0.000	0.000	0.000
120	B	119	LEU	0	0.005	-0.010	26.840	-0.022	-0.022	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.027	0.006	30.600	0.002	0.002	0.000	0.000	0.000	0.000
122	B	121	SER	0	-0.076	-0.050	33.400	0.007	0.007	0.000	0.000	0.000	0.000
123	B	122	MET	0	0.007	0.014	35.160	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	123	SER	0	0.004	-0.003	35.737	0.002	0.002	0.000	0.000	0.000	0.000
125	B	124	SER	0	0.013	-0.003	32.795	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	125	SER	0	-0.016	0.008	31.072	0.010	0.010	0.000	0.000	0.000	0.000
127	B	126	SER	0	-0.009	-0.021	28.567	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	127	ARG	1	0.963	0.986	29.854	-0.096	-0.096	0.000	0.000	0.000	0.000
129	B	128	ILE	0	-0.001	0.001	23.931	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	129	VAL	0	0.028	0.023	26.477	0.007	0.007	0.000	0.000	0.000	0.000
131	B	130	THR	0	-0.047	-0.034	20.488	0.015	0.015	0.000	0.000	0.000	0.000
132	B	131	HIS	0	0.023	0.036	21.691	0.010	0.010	0.000	0.000	0.000	0.000
133	B	132	ASP	-1	-0.795	-0.853	17.381	0.584	0.584	0.000	0.000	0.000	0.000
134	B	133	ILE	0	0.005	0.015	18.363	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	134	PRO	0	0.025	0.012	16.978	0.052	0.052	0.000	0.000	0.000	0.000
136	B	135	ILE	0	-0.058	-0.018	11.602	-0.056	-0.056	0.000	0.000	0.000	0.000
137	B	136	LYS	1	0.811	0.891	14.568	-0.242	-0.242	0.000	0.000	0.000	0.000
138	B	137	VAL	0	0.006	-0.003	8.901	-0.088	-0.088	0.000	0.000	0.000	0.000
139	B	138	ILE	0	0.007	0.012	12.171	0.059	0.059	0.000	0.000	0.000	0.000
140	B	139	PRO	0	-0.015	0.000	11.750	0.003	0.003	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.865	0.875	9.839	0.429	0.429	0.000	0.000	0.000	0.000
142	B	141	LYS	1	0.897	0.946	13.399	-0.401	-0.401	0.000	0.000	0.000	0.000
143	B	142	LEU	0	0.007	-0.005	16.422	-0.027	-0.027	0.000	0.000	0.000	0.000
144	B	143	TRP	0	0.017	0.005	10.504	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.926	0.982	17.668	0.074	0.074	0.000	0.000	0.000	0.000
146	B	145	ASP	-1	-0.898	-0.948	20.981	0.009	0.009	0.000	0.000	0.000	0.000
147	B	146	LEU	0	-0.061	-0.036	18.333	0.025	0.025	0.000	0.000	0.000	0.000
148	B	147	GLN	0	-0.017	-0.020	18.555	-0.064	-0.064	0.000	0.000	0.000	0.000
149	B	148	GLU	-1	-0.901	-0.953	22.633	-0.206	-0.206	0.000	0.000	0.000	0.000
150	B	149	PRO	0	-0.052	-0.033	25.764	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	150	VAL	0	0.003	0.008	29.112	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	151	VAL	0	0.005	-0.002	31.040	0.015	0.015	0.000	0.000	0.000	0.000
153	B	152	PRO	0	-0.052	-0.016	34.195	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	153	ASP	-1	-0.898	-0.956	37.351	-0.120	-0.120	0.000	0.000	0.000	0.000
155	B	154	PRO	0	-0.086	-0.031	39.730	0.007	0.007	0.000	0.000	0.000	0.000
156	B	155	ASP	-1	-0.854	-0.928	42.245	-0.063	-0.063	0.000	0.000	0.000	0.000
157	B	156	VAL	0	0.002	0.003	45.240	0.000	0.000	0.000	0.000	0.000	0.000
158	B	157	SER	0	-0.012	-0.006	41.498	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	158	ILE	0	0.005	0.007	43.916	0.001	0.001	0.000	0.000	0.000	0.000
160	B	159	TYR	0	-0.031	-0.010	42.316	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	160	LEU	0	-0.031	-0.015	40.969	0.006	0.006	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.047	0.030	44.819	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	162	VAL	0	0.008	-0.006	45.656	0.000	0.000	0.000	0.000	0.000	0.000
164	B	163	LEU	0	0.072	0.029	40.039	0.006	0.006	0.000	0.000	0.000	0.000
165	B	164	LYS	1	0.889	0.944	42.407	0.021	0.021	0.000	0.000	0.000	0.000
166	B	165	THR	0	0.033	0.028	45.440	0.004	0.004	0.000	0.000	0.000	0.000
167	B	166	MET	0	0.034	0.033	44.713	0.003	0.003	0.000	0.000	0.000	0.000
168	B	167	LYS	1	0.841	0.915	42.111	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	168	SER	0	-0.032	-0.026	45.010	0.005	0.005	0.000	0.000	0.000	0.000
170	B	169	VAL	0	0.057	0.034	48.357	0.004	0.004	0.000	0.000	0.000	0.000
171	B	170	VAL	0	0.038	0.013	44.120	0.003	0.003	0.000	0.000	0.000	0.000
172	B	171	GLU	-1	-0.871	-0.945	44.744	0.018	0.018	0.000	0.000	0.000	0.000
173	B	172	LYS	1	0.828	0.920	47.394	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	173	MET	0	0.051	0.035	49.572	0.001	0.001	0.000	0.000	0.000	0.000
175	B	174	LYS	1	0.965	0.989	42.306	-0.029	-0.029	0.000	0.000	0.000	0.000
176	B	175	ASN	0	-0.115	-0.062	48.358	0.002	0.002	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.008	0.010	51.154	0.001	0.001	0.000	0.000	0.000	0.000
178	B	177	SER	0	0.025	0.006	50.366	0.001	0.001	0.000	0.000	0.000	0.000
179	B	178	ASN	0	-0.041	-0.032	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	179	HIS	0	-0.004	0.002	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	180	LEU	0	-0.017	-0.005	45.817	0.001	0.001	0.000	0.000	0.000	0.000
182	B	181	VAL	0	0.007	0.021	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.031	-0.015	44.150	0.001	0.001	0.000	0.000	0.000	0.000
184	B	183	GLU	-1	-0.763	-0.868	47.678	-0.027	-0.027	0.000	0.000	0.000	0.000
185	B	184	ALA	0	0.025	0.005	48.003	0.001	0.001	0.000	0.000	0.000	0.000
186	B	185	ASN	0	-0.022	-0.006	50.076	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	186	LEU	0	0.021	-0.004	48.747	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	187	ASP	-1	-0.935	-0.951	51.626	-0.052	-0.052	0.000	0.000	0.000	0.000
189	B	188	GLY	0	-0.037	-0.004	51.114	0.002	0.002	0.000	0.000	0.000	0.000
190	B	189	GLU	-1	-0.900	-0.960	52.195	-0.035	-0.035	0.000	0.000	0.000	0.000
191	B	190	LEU	0	-0.019	-0.021	46.152	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	191	ASN	0	-0.025	-0.029	50.755	0.002	0.002	0.000	0.000	0.000	0.000
193	B	192	LEU	0	-0.052	-0.026	46.820	0.000	0.000	0.000	0.000	0.000	0.000
194	B	193	LYS	1	0.882	0.940	50.473	0.022	0.022	0.000	0.000	0.000	0.000
195	B	194	ILE	0	-0.021	-0.023	50.401	0.001	0.001	0.000	0.000	0.000	0.000
196	B	195	GLU	-1	-0.880	-0.961	52.971	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	196	THR	0	-0.067	-0.068	54.409	0.003	0.003	0.000	0.000	0.000	0.000
198	B	197	GLU	-1	-0.923	-0.971	57.051	0.012	0.012	0.000	0.000	0.000	0.000
199	B	198	LEU	0	-0.011	0.000	59.934	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	199	VAL	0	-0.027	-0.010	57.561	0.000	0.000	0.000	0.000	0.000	0.000
201	B	200	CYS	0	0.004	0.056	57.420	0.000	0.000	0.000	0.000	0.000	0.000
202	B	201	VAL	0	-0.021	-0.015	54.925	0.000	0.000	0.000	0.000	0.000	0.000
203	B	202	THR	0	0.020	-0.004	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	203	THR	0	-0.058	-0.020	52.562	0.001	0.001	0.000	0.000	0.000	0.000
205	B	204	HIS	0	0.010	-0.001	53.248	0.001	0.001	0.000	0.000	0.000	0.000
206	B	205	PHE	0	-0.067	-0.038	50.621	0.002	0.002	0.000	0.000	0.000	0.000
207	B	206	LYS	1	0.897	0.928	53.502	0.037	0.037	0.000	0.000	0.000	0.000
208	B	207	ASP	-1	-0.820	-0.894	53.970	-0.041	-0.041	0.000	0.000	0.000	0.000
209	B	208	LEU	0	-0.055	-0.019	48.799	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	209	GLY	0	0.036	0.027	49.087	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	210	ASN	0	-0.016	-0.039	46.857	0.003	0.003	0.000	0.000	0.000	0.000
212	B	211	PRO	0	-0.040	-0.005	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	212	PRO	0	0.001	-0.013	44.543	0.002	0.002	0.000	0.000	0.000	0.000
214	B	213	LEU	0	0.005	0.019	43.021	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	224	VAL	0	-0.007	-0.011	55.209	0.000	0.000	0.000	0.000	0.000	0.000
216	B	225	GLU	-1	-0.820	-0.917	54.465	-0.058	-0.058	0.000	0.000	0.000	0.000
217	B	226	HIS	0	-0.047	-0.019	51.706	0.005	0.005	0.000	0.000	0.000	0.000
218	B	227	MET	0	-0.029	-0.013	52.163	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	228	ALA	0	0.001	0.020	47.591	0.001	0.001	0.000	0.000	0.000	0.000
220	B	229	GLU	-1	-0.854	-0.944	48.523	-0.024	-0.024	0.000	0.000	0.000	0.000
221	B	230	VAL	0	-0.023	-0.015	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	231	HIS	0	0.025	0.024	46.280	0.005	0.005	0.000	0.000	0.000	0.000
223	B	232	ILE	0	-0.004	-0.011	41.818	0.000	0.000	0.000	0.000	0.000	0.000
224	B	233	ASP	-1	-0.758	-0.850	40.527	0.027	0.027	0.000	0.000	0.000	0.000
225	B	234	ILE	0	0.026	0.020	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	235	ARG	1	0.772	0.845	40.552	-0.032	-0.032	0.000	0.000	0.000	0.000
227	B	236	LYS	1	0.892	0.954	34.475	-0.026	-0.026	0.000	0.000	0.000	0.000
228	B	237	LEU	0	0.070	0.047	37.944	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	238	LEU	0	-0.032	-0.014	40.143	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	239	GLN	0	-0.067	-0.038	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	240	PHE	0	0.045	0.017	34.906	0.001	0.001	0.000	0.000	0.000	0.000
232	B	241	LEU	0	0.033	0.011	36.632	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	242	ALA	0	-0.048	-0.020	38.057	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	243	GLY	0	0.010	0.016	34.717	0.005	0.005	0.000	0.000	0.000	0.000
235	B	244	GLN	0	-0.011	-0.013	34.319	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	245	GLN	0	0.002	0.014	36.498	0.005	0.005	0.000	0.000	0.000	0.000
237	B	246	VAL	0	-0.034	-0.035	37.694	0.004	0.004	0.000	0.000	0.000	0.000
238	B	247	ASN	0	0.027	0.014	39.454	0.004	0.004	0.000	0.000	0.000	0.000
239	B	248	PRO	0	-0.006	0.008	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	249	THR	0	0.007	-0.029	37.678	0.002	0.002	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.834	0.918	35.734	0.131	0.131	0.000	0.000	0.000	0.000
242	B	251	ALA	0	-0.011	-0.024	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	252	LEU	0	0.016	0.022	38.823	0.003	0.003	0.000	0.000	0.000	0.000
244	B	253	CYS	0	-0.059	-0.027	39.473	0.005	0.005	0.000	0.000	0.000	0.000
245	B	254	ASN	0	0.025	0.023	37.514	0.000	0.000	0.000	0.000	0.000	0.000
246	B	255	ILE	0	0.006	-0.005	40.551	0.003	0.003	0.000	0.000	0.000	0.000
247	B	256	VAL	0	0.050	0.026	39.511	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	257	ASN	0	0.058	0.024	42.845	0.010	0.010	0.000	0.000	0.000	0.000
249	B	258	ASN	0	-0.039	-0.039	45.874	0.004	0.004	0.000	0.000	0.000	0.000
250	B	259	LYS	1	0.802	0.895	40.863	0.042	0.042	0.000	0.000	0.000	0.000
251	B	260	MET	0	0.010	0.003	35.835	0.005	0.005	0.000	0.000	0.000	0.000
252	B	261	VAL	0	0.014	0.028	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	262	HIS	0	-0.027	-0.007	33.660	0.007	0.007	0.000	0.000	0.000	0.000
254	B	263	PHE	0	-0.005	-0.010	36.293	0.001	0.001	0.000	0.000	0.000	0.000
255	B	264	ASP	-1	-0.756	-0.847	34.661	-0.134	-0.134	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.013	-0.015	34.291	0.004	0.004	0.000	0.000	0.000	0.000
257	B	266	LEU	0	-0.006	-0.003	31.532	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	267	HIS	0	-0.020	-0.016	33.108	0.007	0.007	0.000	0.000	0.000	0.000
259	B	268	GLU	-1	-0.808	-0.862	32.457	-0.078	-0.078	0.000	0.000	0.000	0.000
260	B	269	ASP	-1	-0.842	-0.918	28.297	-0.192	-0.192	0.000	0.000	0.000	0.000
261	B	270	VAL	0	-0.020	0.002	27.178	-0.014	-0.014	0.000	0.000	0.000	0.000
262	B	271	SER	0	0.003	0.008	27.752	0.017	0.017	0.000	0.000	0.000	0.000
263	B	272	LEU	0	-0.047	-0.039	28.789	0.007	0.007	0.000	0.000	0.000	0.000
264	B	273	GLN	0	0.034	0.022	29.794	0.008	0.008	0.000	0.000	0.000	0.000
265	B	274	TYR	0	0.005	-0.013	30.659	0.010	0.010	0.000	0.000	0.000	0.000
266	B	275	PHE	0	0.043	0.013	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	276	ILE	0	-0.022	-0.019	34.463	0.013	0.013	0.000	0.000	0.000	0.000
268	B	277	PRO	0	0.021	0.022	35.637	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	278	ALA	0	0.007	0.000	38.406	0.004	0.004	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.025	0.000	41.323	0.004	0.004	0.000	0.000	0.000	0.000
271	B	280	SER	0	-0.104	-0.058	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:HIS)