FMO DATABASE

FMODB ID: GNVL1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3674484.827138
FMO2-HF: Nuclear repulsion	3565207.054292
FMO2-HF: Total energy	-109277.772846
FMO2-MP2: Total energy	-109590.368386

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.
-32.388	-34.176	16.326	-7.229	-7.307	0.052

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 : 0.027 / q_NPA : 0.012

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	0.683	0.813	1.844	-26.798	-30.716	15.771	-6.067	-5.786	0.062
4	B	3	PHE	0	0.062	0.031	6.435	-0.447	-0.447	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.900	0.946	9.875	-1.271	-1.271	0.000	0.000	0.000	0.000
6	B	5	ALA	0	0.026	0.028	12.477	-0.103	-0.103	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.812	0.896	16.125	-0.286	-0.286	0.000	0.000	0.000	0.000
8	B	7	ILE	0	0.046	0.035	19.474	-0.038	-0.038	0.000	0.000	0.000	0.000
9	B	8	VAL	0	-0.019	-0.020	23.126	0.016	0.016	0.000	0.000	0.000	0.000
10	B	9	ASP	-1	-0.748	-0.856	25.905	0.123	0.123	0.000	0.000	0.000	0.000
11	B	10	GLY	0	0.045	0.024	28.743	0.010	0.010	0.000	0.000	0.000	0.000
12	B	11	ALA	0	0.031	0.025	31.222	0.009	0.009	0.000	0.000	0.000	0.000
13	B	12	CYS	0	-0.001	0.000	26.911	0.001	0.001	0.000	0.000	0.000	0.000
14	B	13	LEU	0	-0.049	-0.026	25.981	0.017	0.017	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.059	-0.042	27.832	0.012	0.012	0.000	0.000	0.000	0.000
16	B	15	HIS	0	0.032	0.018	29.430	0.016	0.016	0.000	0.000	0.000	0.000
17	B	16	PHE	0	0.060	0.025	20.854	0.013	0.013	0.000	0.000	0.000	0.000
18	B	17	THR	0	-0.018	-0.021	26.801	0.018	0.018	0.000	0.000	0.000	0.000
19	B	18	ARG	1	0.772	0.890	28.322	-0.129	-0.129	0.000	0.000	0.000	0.000
20	B	19	ILE	0	0.031	0.024	26.302	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	20	SER	0	-0.038	-0.032	25.299	0.008	0.008	0.000	0.000	0.000	0.000
22	B	21	ASN	0	-0.009	-0.021	26.761	0.017	0.017	0.000	0.000	0.000	0.000
23	B	22	MET	0	-0.026	0.014	29.961	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	23	ILE	0	0.042	0.003	24.413	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.053	-0.026	27.919	0.004	0.004	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.780	0.905	28.868	-0.158	-0.158	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.034	-0.008	29.927	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	27	ALA	0	0.030	0.027	27.344	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.966	1.000	27.821	-0.239	-0.239	0.000	0.000	0.000	0.000
30	B	29	THR	0	-0.022	-0.022	22.661	0.013	0.013	0.000	0.000	0.000	0.000
31	B	30	CYS	0	-0.027	-0.001	22.692	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	31	THR	0	0.015	-0.001	17.412	0.060	0.060	0.000	0.000	0.000	0.000
33	B	32	LEU	0	-0.005	0.001	16.098	-0.040	-0.040	0.000	0.000	0.000	0.000
34	B	33	ARG	1	0.851	0.915	15.747	0.016	0.016	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.019	-0.016	12.152	-0.029	-0.029	0.000	0.000	0.000	0.000
36	B	35	SER	0	0.005	-0.018	13.375	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	36	PRO	0	-0.012	-0.022	13.144	0.071	0.071	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.839	-0.919	14.629	-0.171	-0.171	0.000	0.000	0.000	0.000
39	B	38	LYS	1	0.790	0.879	17.923	0.034	0.034	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.033	-0.023	16.929	0.059	0.059	0.000	0.000	0.000	0.000
41	B	40	ASN	0	-0.002	0.002	19.102	-0.025	-0.025	0.000	0.000	0.000	0.000
42	B	41	PHE	0	-0.035	-0.012	20.046	0.061	0.061	0.000	0.000	0.000	0.000
43	B	42	ILE	0	-0.008	-0.007	19.660	-0.028	-0.028	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.041	-0.016	23.118	0.035	0.035	0.000	0.000	0.000	0.000
45	B	44	CYS	0	0.067	0.032	24.890	-0.020	-0.020	0.000	0.000	0.000	0.000
46	B	45	ASP	-1	-0.925	-0.968	26.720	0.177	0.177	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.982	1.000	28.608	-0.175	-0.175	0.000	0.000	0.000	0.000
48	B	47	LEU	0	-0.040	-0.031	31.140	0.006	0.006	0.000	0.000	0.000	0.000
49	B	48	ALA	0	0.038	0.015	34.238	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	49	ASN	0	0.018	-0.005	37.519	0.000	0.000	0.000	0.000	0.000	0.000
51	B	50	GLY	0	0.025	0.036	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	51	GLY	0	-0.062	-0.033	32.939	0.012	0.012	0.000	0.000	0.000	0.000
53	B	52	VAL	0	0.001	-0.006	32.308	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.001	0.005	28.959	0.014	0.014	0.000	0.000	0.000	0.000
55	B	54	MET	0	-0.081	-0.034	25.710	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	55	TRP	0	0.064	0.023	21.144	0.042	0.042	0.000	0.000	0.000	0.000
57	B	56	CYS	0	-0.042	-0.015	25.436	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	57	GLU	-1	-0.799	-0.877	23.247	0.052	0.052	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.024	-0.013	22.672	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	59	GLU	-1	-0.727	-0.852	22.544	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	60	GLN	0	-0.075	-0.043	17.281	0.037	0.037	0.000	0.000	0.000	0.000
62	B	61	GLU	-1	-0.852	-0.937	21.075	0.014	0.014	0.000	0.000	0.000	0.000
63	B	62	ASN	0	-0.053	-0.025	22.650	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	63	PHE	0	-0.044	-0.035	23.359	0.022	0.022	0.000	0.000	0.000	0.000
65	B	64	PHE	0	-0.059	-0.042	19.661	0.038	0.038	0.000	0.000	0.000	0.000
66	B	65	ASN	0	-0.016	-0.003	21.218	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	66	GLU	-1	-0.855	-0.935	16.726	0.379	0.379	0.000	0.000	0.000	0.000
68	B	67	PHE	0	0.055	0.027	14.572	0.100	0.100	0.000	0.000	0.000	0.000
69	B	68	GLN	0	-0.042	-0.017	10.047	-0.146	-0.146	0.000	0.000	0.000	0.000
70	B	69	MET	0	-0.035	-0.004	9.374	0.341	0.341	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.853	-0.893	3.024	-2.748	-0.670	0.557	-1.141	-1.494	-0.010
72	B	71	GLY	0	0.055	0.007	6.398	0.560	0.560	0.000	0.000	0.000	0.000
73	B	72	VAL	0	-0.060	-0.032	5.119	0.415	0.331	-0.001	-0.015	0.101	0.000
74	B	73	SER	0	-0.055	-0.066	4.951	0.039	0.175	-0.001	-0.006	-0.128	0.000
75	B	74	ALA	0	0.015	0.008	6.794	0.253	0.253	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.765	-0.816	8.756	-0.380	-0.380	0.000	0.000	0.000	0.000
77	B	76	ASN	0	-0.024	0.006	10.511	0.289	0.289	0.000	0.000	0.000	0.000
78	B	77	ASN	0	0.067	0.027	9.153	0.139	0.139	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.763	-0.862	10.192	0.084	0.084	0.000	0.000	0.000	0.000
80	B	79	ILE	0	-0.015	-0.014	8.387	0.227	0.227	0.000	0.000	0.000	0.000
81	B	80	TYR	0	0.023	0.009	11.266	-0.097	-0.097	0.000	0.000	0.000	0.000
82	B	81	LEU	0	-0.032	-0.004	11.867	0.127	0.127	0.000	0.000	0.000	0.000
83	B	82	GLU	-1	-0.781	-0.864	14.483	0.362	0.362	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.027	-0.001	17.468	0.059	0.059	0.000	0.000	0.000	0.000
85	B	84	THR	0	-0.007	-0.002	19.720	-0.058	-0.058	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.047	0.010	23.294	0.025	0.025	0.000	0.000	0.000	0.000
87	B	86	GLU	-1	-0.756	-0.858	24.931	0.326	0.326	0.000	0.000	0.000	0.000
88	B	87	ASN	0	-0.048	-0.030	22.518	0.026	0.026	0.000	0.000	0.000	0.000
89	B	88	LEU	0	0.025	0.010	20.601	0.014	0.014	0.000	0.000	0.000	0.000
90	B	89	SER	0	0.048	0.023	23.420	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	90	ARG	1	0.772	0.856	26.778	-0.339	-0.339	0.000	0.000	0.000	0.000
92	B	91	ALA	0	-0.009	-0.010	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	92	LEU	0	0.002	0.000	23.724	0.001	0.001	0.000	0.000	0.000	0.000
94	B	93	LYS	1	0.960	0.994	26.916	-0.262	-0.262	0.000	0.000	0.000	0.000
95	B	94	THR	0	-0.021	-0.032	29.518	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	95	ALA	0	0.013	0.002	27.869	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	96	GLN	0	0.027	0.027	29.612	-0.016	-0.016	0.000	0.000	0.000	0.000
98	B	97	ASN	0	-0.069	-0.035	32.752	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	98	ALA	0	-0.011	0.002	27.985	0.008	0.008	0.000	0.000	0.000	0.000
100	B	99	ARG	1	0.871	0.939	28.384	-0.243	-0.243	0.000	0.000	0.000	0.000
101	B	100	ALA	0	-0.004	-0.011	24.109	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	101	LEU	0	0.019	0.019	21.712	0.014	0.014	0.000	0.000	0.000	0.000
103	B	102	LYS	1	0.935	0.974	17.802	-0.506	-0.506	0.000	0.000	0.000	0.000
104	B	103	ILE	0	0.057	0.030	15.761	0.005	0.005	0.000	0.000	0.000	0.000
105	B	104	LYS	1	0.946	0.965	10.500	-1.529	-1.529	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.010	0.026	7.671	-0.072	-0.072	0.000	0.000	0.000	0.000
107	B	106	THR	0	-0.105	-0.073	9.728	0.265	0.265	0.000	0.000	0.000	0.000
108	B	107	ASN	0	0.038	-0.012	8.196	-0.186	-0.186	0.000	0.000	0.000	0.000
109	B	108	LYS	1	0.821	0.909	11.066	-0.847	-0.847	0.000	0.000	0.000	0.000
110	B	109	HIS	0	0.052	0.028	14.309	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	110	PHE	0	0.034	0.006	13.543	-0.047	-0.047	0.000	0.000	0.000	0.000
112	B	111	PRO	0	-0.021	0.005	10.445	0.019	0.019	0.000	0.000	0.000	0.000
113	B	112	CYS	0	-0.034	-0.016	12.175	-0.180	-0.180	0.000	0.000	0.000	0.000
114	B	113	LEU	0	0.024	0.023	12.853	0.151	0.151	0.000	0.000	0.000	0.000
115	B	114	THR	0	-0.059	-0.061	14.757	-0.035	-0.035	0.000	0.000	0.000	0.000
116	B	115	VAL	0	0.000	0.000	16.740	0.024	0.024	0.000	0.000	0.000	0.000
117	B	116	SER	0	-0.028	-0.031	19.683	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	117	VAL	0	0.010	-0.002	21.394	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.865	-0.902	24.864	0.299	0.299	0.000	0.000	0.000	0.000
120	B	119	LEU	0	-0.009	-0.020	26.427	-0.021	-0.021	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.028	0.010	30.124	0.000	0.000	0.000	0.000	0.000	0.000
122	B	121	SER	0	-0.064	-0.040	32.829	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	122	MET	0	0.021	0.016	34.452	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	123	SER	0	-0.014	-0.004	35.306	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	124	SER	0	0.023	0.006	32.332	0.001	0.001	0.000	0.000	0.000	0.000
126	B	125	SER	0	-0.018	0.000	30.414	0.014	0.014	0.000	0.000	0.000	0.000
127	B	126	SER	0	-0.014	-0.012	28.611	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	127	ARG	1	0.963	0.980	29.227	-0.197	-0.197	0.000	0.000	0.000	0.000
129	B	128	ILE	0	0.010	0.001	23.455	0.004	0.004	0.000	0.000	0.000	0.000
130	B	129	VAL	0	-0.007	0.011	26.131	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	130	THR	0	-0.019	-0.011	20.120	0.037	0.037	0.000	0.000	0.000	0.000
132	B	131	HIS	0	0.022	0.030	21.534	-0.019	-0.019	0.000	0.000	0.000	0.000
133	B	132	ASP	-1	-0.808	-0.862	17.480	0.824	0.824	0.000	0.000	0.000	0.000
134	B	133	ILE	0	0.000	-0.002	18.122	-0.043	-0.043	0.000	0.000	0.000	0.000
135	B	134	PRO	0	0.049	0.035	16.719	0.082	0.082	0.000	0.000	0.000	0.000
136	B	135	ILE	0	-0.060	-0.009	11.377	-0.043	-0.043	0.000	0.000	0.000	0.000
137	B	136	LYS	1	0.817	0.900	14.465	-0.424	-0.424	0.000	0.000	0.000	0.000
138	B	137	VAL	0	0.004	-0.004	8.948	-0.052	-0.052	0.000	0.000	0.000	0.000
139	B	138	ILE	0	0.010	0.003	12.159	-0.046	-0.046	0.000	0.000	0.000	0.000
140	B	139	PRO	0	-0.013	-0.001	12.148	0.051	0.051	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.893	0.892	10.198	0.117	0.117	0.000	0.000	0.000	0.000
142	B	141	LYS	1	0.907	0.955	13.750	-0.431	-0.431	0.000	0.000	0.000	0.000
143	B	142	LEU	0	-0.001	-0.021	16.581	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	143	TRP	0	0.007	0.006	10.596	-0.031	-0.031	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.945	0.984	17.829	-0.047	-0.047	0.000	0.000	0.000	0.000
146	B	145	ASP	-1	-0.931	-0.948	21.118	0.132	0.132	0.000	0.000	0.000	0.000
147	B	146	LEU	0	-0.060	-0.041	18.465	0.033	0.033	0.000	0.000	0.000	0.000
148	B	147	GLN	0	-0.021	-0.018	18.831	-0.024	-0.024	0.000	0.000	0.000	0.000
149	B	148	GLU	-1	-0.919	-0.961	23.052	0.037	0.037	0.000	0.000	0.000	0.000
150	B	149	PRO	0	-0.040	-0.027	26.005	-0.016	-0.016	0.000	0.000	0.000	0.000
151	B	150	VAL	0	0.007	0.014	29.284	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	151	VAL	0	0.009	-0.012	31.399	0.009	0.009	0.000	0.000	0.000	0.000
153	B	152	PRO	0	-0.072	-0.014	34.423	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	153	ASP	-1	-0.883	-0.953	37.539	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	154	PRO	0	-0.071	-0.030	39.584	0.004	0.004	0.000	0.000	0.000	0.000
156	B	155	ASP	-1	-0.852	-0.917	42.120	0.007	0.007	0.000	0.000	0.000	0.000
157	B	156	VAL	0	-0.002	0.000	45.174	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	157	SER	0	-0.010	-0.015	41.745	0.003	0.003	0.000	0.000	0.000	0.000
159	B	158	ILE	0	-0.008	-0.003	44.210	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	159	TYR	0	-0.032	-0.007	42.973	0.004	0.004	0.000	0.000	0.000	0.000
161	B	160	LEU	0	-0.014	-0.011	40.877	0.002	0.002	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.035	0.023	44.937	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	162	VAL	0	-0.020	-0.020	45.433	0.004	0.004	0.000	0.000	0.000	0.000
164	B	163	LEU	0	0.078	0.026	39.862	0.002	0.002	0.000	0.000	0.000	0.000
165	B	164	LYS	1	0.949	0.971	43.429	-0.084	-0.084	0.000	0.000	0.000	0.000
166	B	165	THR	0	0.044	0.018	45.457	0.003	0.003	0.000	0.000	0.000	0.000
167	B	166	MET	0	0.043	0.042	44.622	0.000	0.000	0.000	0.000	0.000	0.000
168	B	167	LYS	1	0.835	0.919	42.035	-0.099	-0.099	0.000	0.000	0.000	0.000
169	B	168	SER	0	-0.021	-0.016	45.131	0.002	0.002	0.000	0.000	0.000	0.000
170	B	169	VAL	0	0.067	0.026	48.469	0.001	0.001	0.000	0.000	0.000	0.000
171	B	170	VAL	0	0.041	0.016	44.013	0.000	0.000	0.000	0.000	0.000	0.000
172	B	171	GLU	-1	-0.907	-0.954	44.652	0.099	0.099	0.000	0.000	0.000	0.000
173	B	172	LYS	1	0.861	0.939	47.158	-0.077	-0.077	0.000	0.000	0.000	0.000
174	B	173	MET	0	0.034	0.025	49.757	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	174	LYS	1	0.968	0.994	42.266	-0.107	-0.107	0.000	0.000	0.000	0.000
176	B	175	ASN	0	-0.121	-0.066	48.185	0.001	0.001	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.008	0.010	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	177	SER	0	0.072	0.040	50.680	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	178	ASN	0	-0.021	-0.027	45.231	0.001	0.001	0.000	0.000	0.000	0.000
180	B	179	HIS	0	-0.032	-0.009	45.658	0.001	0.001	0.000	0.000	0.000	0.000
181	B	180	LEU	0	-0.016	-0.013	45.767	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	181	VAL	0	0.022	0.033	47.043	0.001	0.001	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.031	-0.016	44.321	0.001	0.001	0.000	0.000	0.000	0.000
184	B	183	GLU	-1	-0.798	-0.890	47.871	0.031	0.031	0.000	0.000	0.000	0.000
185	B	184	ALA	0	0.027	0.004	47.980	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	ASN	0	0.001	-0.003	50.073	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	186	LEU	0	-0.005	-0.007	48.678	0.002	0.002	0.000	0.000	0.000	0.000
188	B	187	ASP	-1	-0.901	-0.935	51.712	0.010	0.010	0.000	0.000	0.000	0.000
189	B	188	GLY	0	-0.055	-0.012	51.454	0.001	0.001	0.000	0.000	0.000	0.000
190	B	189	GLU	-1	-0.878	-0.947	52.525	0.025	0.025	0.000	0.000	0.000	0.000
191	B	190	LEU	0	-0.022	-0.021	46.385	0.001	0.001	0.000	0.000	0.000	0.000
192	B	191	ASN	0	-0.019	-0.018	51.049	0.002	0.002	0.000	0.000	0.000	0.000
193	B	192	LEU	0	-0.058	-0.026	46.988	0.002	0.002	0.000	0.000	0.000	0.000
194	B	193	LYS	1	0.889	0.939	50.580	-0.036	-0.036	0.000	0.000	0.000	0.000
195	B	194	ILE	0	-0.019	-0.013	50.334	0.003	0.003	0.000	0.000	0.000	0.000
196	B	195	GLU	-1	-0.875	-0.962	52.879	0.037	0.037	0.000	0.000	0.000	0.000
197	B	196	THR	0	-0.081	-0.050	54.139	0.002	0.002	0.000	0.000	0.000	0.000
198	B	197	GLU	-1	-0.927	-0.974	56.664	0.044	0.044	0.000	0.000	0.000	0.000
199	B	198	LEU	0	-0.011	-0.010	59.708	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	199	VAL	0	-0.029	-0.008	57.378	0.000	0.000	0.000	0.000	0.000	0.000
201	B	200	CYS	0	0.014	0.044	57.471	0.001	0.001	0.000	0.000	0.000	0.000
202	B	201	VAL	0	-0.027	-0.022	55.043	0.000	0.000	0.000	0.000	0.000	0.000
203	B	202	THR	0	0.040	0.013	54.969	0.001	0.001	0.000	0.000	0.000	0.000
204	B	203	THR	0	-0.072	-0.028	52.557	0.000	0.000	0.000	0.000	0.000	0.000
205	B	204	HIS	0	-0.004	-0.016	53.506	0.001	0.001	0.000	0.000	0.000	0.000
206	B	205	PHE	0	-0.057	-0.031	50.226	0.002	0.002	0.000	0.000	0.000	0.000
207	B	206	LYS	1	0.915	0.940	53.381	-0.025	-0.025	0.000	0.000	0.000	0.000
208	B	207	ASP	-1	-0.845	-0.912	54.090	0.024	0.024	0.000	0.000	0.000	0.000
209	B	208	LEU	0	-0.053	-0.020	48.775	0.001	0.001	0.000	0.000	0.000	0.000
210	B	209	GLY	0	0.024	0.023	49.345	0.000	0.000	0.000	0.000	0.000	0.000
211	B	210	ASN	0	-0.005	-0.030	47.480	0.003	0.003	0.000	0.000	0.000	0.000
212	B	211	PRO	0	-0.043	-0.002	43.337	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	212	PRO	0	0.001	-0.015	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	213	LEU	0	0.016	0.023	43.909	0.000	0.000	0.000	0.000	0.000	0.000
215	B	224	VAL	0	-0.040	-0.026	55.490	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	225	GLU	-1	-0.813	-0.921	54.586	0.006	0.006	0.000	0.000	0.000	0.000
217	B	226	HIS	0	-0.055	-0.017	51.918	0.002	0.002	0.000	0.000	0.000	0.000
218	B	227	MET	0	-0.013	-0.008	52.064	0.000	0.000	0.000	0.000	0.000	0.000
219	B	228	ALA	0	-0.025	0.012	47.435	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	229	GLU	-1	-0.845	-0.945	48.536	0.036	0.036	0.000	0.000	0.000	0.000
221	B	230	VAL	0	0.001	-0.006	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	231	HIS	0	-0.004	0.015	46.492	0.006	0.006	0.000	0.000	0.000	0.000
223	B	232	ILE	0	0.010	-0.014	41.799	0.003	0.003	0.000	0.000	0.000	0.000
224	B	233	ASP	-1	-0.775	-0.855	40.443	0.100	0.100	0.000	0.000	0.000	0.000
225	B	234	ILE	0	0.055	0.025	41.671	0.004	0.004	0.000	0.000	0.000	0.000
226	B	235	ARG	1	0.767	0.841	40.454	-0.099	-0.099	0.000	0.000	0.000	0.000
227	B	236	LYS	1	0.908	0.969	34.814	-0.115	-0.115	0.000	0.000	0.000	0.000
228	B	237	LEU	0	0.068	0.043	37.885	0.004	0.004	0.000	0.000	0.000	0.000
229	B	238	LEU	0	-0.046	-0.029	40.172	0.002	0.002	0.000	0.000	0.000	0.000
230	B	239	GLN	0	-0.054	-0.021	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	240	PHE	0	0.045	0.016	34.750	0.007	0.007	0.000	0.000	0.000	0.000
232	B	241	LEU	0	0.024	0.000	36.546	0.002	0.002	0.000	0.000	0.000	0.000
233	B	242	ALA	0	-0.072	-0.029	37.954	0.001	0.001	0.000	0.000	0.000	0.000
234	B	243	GLY	0	-0.008	-0.006	34.623	0.006	0.006	0.000	0.000	0.000	0.000
235	B	244	GLN	0	0.000	0.000	33.806	0.004	0.004	0.000	0.000	0.000	0.000
236	B	245	GLN	0	-0.014	0.003	36.063	0.003	0.003	0.000	0.000	0.000	0.000
237	B	246	VAL	0	-0.042	-0.039	37.388	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	247	ASN	0	0.012	0.008	39.064	0.003	0.003	0.000	0.000	0.000	0.000
239	B	248	PRO	0	0.006	0.008	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	249	THR	0	-0.012	-0.013	38.126	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.855	0.932	35.754	-0.029	-0.029	0.000	0.000	0.000	0.000
242	B	251	ALA	0	0.003	-0.018	38.086	0.007	0.007	0.000	0.000	0.000	0.000
243	B	252	LEU	0	0.009	0.017	39.062	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	253	CYS	0	-0.070	-0.016	39.477	0.006	0.006	0.000	0.000	0.000	0.000
245	B	254	ASN	0	0.026	0.023	37.705	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	255	ILE	0	0.021	0.001	40.725	0.006	0.006	0.000	0.000	0.000	0.000
247	B	256	VAL	0	0.042	0.038	39.916	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	257	ASN	0	0.100	0.038	43.154	0.008	0.008	0.000	0.000	0.000	0.000
249	B	258	ASN	0	-0.106	-0.083	45.784	0.001	0.001	0.000	0.000	0.000	0.000
250	B	259	LYS	1	0.829	0.910	41.121	-0.027	-0.027	0.000	0.000	0.000	0.000
251	B	260	MET	0	-0.009	-0.003	35.839	0.009	0.009	0.000	0.000	0.000	0.000
252	B	261	VAL	0	0.020	0.021	39.663	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	262	HIS	0	-0.033	-0.017	33.754	0.002	0.002	0.000	0.000	0.000	0.000
254	B	263	PHE	0	-0.014	-0.014	36.389	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	264	ASP	-1	-0.767	-0.853	34.675	0.037	0.037	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.021	-0.018	34.413	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	266	LEU	0	0.010	0.002	32.201	0.003	0.003	0.000	0.000	0.000	0.000
258	B	267	HIS	0	-0.018	-0.016	33.510	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	268	GLU	-1	-0.803	-0.876	32.835	0.115	0.115	0.000	0.000	0.000	0.000
260	B	269	ASP	-1	-0.872	-0.945	29.520	0.077	0.077	0.000	0.000	0.000	0.000
261	B	270	VAL	0	0.003	0.015	27.406	0.005	0.005	0.000	0.000	0.000	0.000
262	B	271	SER	0	-0.039	-0.012	28.394	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	272	LEU	0	-0.031	-0.038	28.817	0.019	0.019	0.000	0.000	0.000	0.000
264	B	273	GLN	0	0.027	0.014	29.913	-0.012	-0.012	0.000	0.000	0.000	0.000
265	B	274	TYR	0	-0.001	-0.005	30.733	0.013	0.013	0.000	0.000	0.000	0.000
266	B	275	PHE	0	0.052	0.013	30.195	-0.010	-0.010	0.000	0.000	0.000	0.000
267	B	276	ILE	0	-0.020	-0.017	34.488	0.012	0.012	0.000	0.000	0.000	0.000
268	B	277	PRO	0	0.012	0.018	35.818	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	278	ALA	0	0.021	0.013	38.600	0.003	0.003	0.000	0.000	0.000	0.000
270	B	279	LEU	0	0.002	0.012	41.223	0.005	0.005	0.000	0.000	0.000	0.000
271	B	280	SER	0	-0.085	-0.046	42.321	-0.004	-0.004	0.000	0.000	0.000	0.000

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