FMO DATABASE

FMODB ID: 1492Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3673507.285502
FMO2-HF: Nuclear repulsion	3564231.470582
FMO2-HF: Total energy	-109275.814921
FMO2-MP2: Total energy	-109588.582115

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.
-23.184	-17.303	3.695	-3.743	-5.832	0.012

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 : -0.010 / q_NPA : -0.022

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	0.774	0.891	2.587	-20.608	-17.000	1.850	-2.221	-3.237	0.027
4	B	3	PHE	0	0.063	0.031	6.288	-0.317	-0.317	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.905	0.945	9.953	-1.177	-1.177	0.000	0.000	0.000	0.000
6	B	5	ALA	0	0.029	0.032	12.323	-0.076	-0.076	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.915	0.947	15.955	-0.324	-0.324	0.000	0.000	0.000	0.000
8	B	7	ILE	0	0.049	0.041	19.314	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	8	VAL	0	-0.028	-0.019	22.962	0.011	0.011	0.000	0.000	0.000	0.000
10	B	9	ASP	-1	-0.762	-0.871	25.741	0.144	0.144	0.000	0.000	0.000	0.000
11	B	10	GLY	0	0.044	0.021	28.586	0.011	0.011	0.000	0.000	0.000	0.000
12	B	11	ALA	0	0.039	0.033	31.068	0.009	0.009	0.000	0.000	0.000	0.000
13	B	12	CYS	0	0.013	0.012	26.698	0.004	0.004	0.000	0.000	0.000	0.000
14	B	13	LEU	0	-0.053	-0.020	25.885	0.019	0.019	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.084	-0.064	27.685	0.007	0.007	0.000	0.000	0.000	0.000
16	B	15	HIS	0	0.057	0.029	29.171	0.016	0.016	0.000	0.000	0.000	0.000
17	B	16	PHE	0	0.057	0.023	20.967	0.014	0.014	0.000	0.000	0.000	0.000
18	B	17	THR	0	-0.029	-0.034	26.808	0.019	0.019	0.000	0.000	0.000	0.000
19	B	18	ARG	1	0.784	0.882	28.324	-0.163	-0.163	0.000	0.000	0.000	0.000
20	B	19	ILE	0	0.037	0.029	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.009	0.000	25.073	0.001	0.001	0.000	0.000	0.000	0.000
22	B	21	ASN	0	-0.012	-0.025	26.773	0.015	0.015	0.000	0.000	0.000	0.000
23	B	22	MET	0	-0.023	0.014	29.833	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	23	ILE	0	0.032	0.003	24.720	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.051	-0.029	28.070	0.005	0.005	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.843	0.931	28.889	-0.199	-0.199	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.012	-0.009	29.969	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	27	ALA	0	0.034	0.033	27.388	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.951	0.986	27.827	-0.264	-0.264	0.000	0.000	0.000	0.000
30	B	29	THR	0	-0.023	-0.028	22.725	0.012	0.012	0.000	0.000	0.000	0.000
31	B	30	CYS	0	-0.022	0.018	22.618	-0.022	-0.022	0.000	0.000	0.000	0.000
32	B	31	THR	0	0.036	0.007	17.548	0.064	0.064	0.000	0.000	0.000	0.000
33	B	32	LEU	0	-0.007	0.005	15.973	-0.042	-0.042	0.000	0.000	0.000	0.000
34	B	33	ARG	1	0.862	0.931	15.781	-0.123	-0.123	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.015	-0.015	12.129	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	35	SER	0	-0.013	-0.019	13.264	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	36	PRO	0	-0.001	-0.022	12.920	0.065	0.065	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.838	-0.919	14.438	-0.024	-0.024	0.000	0.000	0.000	0.000
39	B	38	LYS	1	0.876	0.940	17.815	-0.061	-0.061	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.037	-0.024	16.620	0.074	0.074	0.000	0.000	0.000	0.000
41	B	40	ASN	0	-0.017	0.002	19.103	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	41	PHE	0	-0.045	-0.019	20.078	0.066	0.066	0.000	0.000	0.000	0.000
43	B	42	ILE	0	-0.001	-0.006	19.900	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.016	-0.004	23.159	0.036	0.036	0.000	0.000	0.000	0.000
45	B	44	CYS	0	0.048	0.025	24.887	-0.022	-0.022	0.000	0.000	0.000	0.000
46	B	45	ASP	-1	-0.937	-0.975	26.770	0.215	0.215	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.998	1.019	28.658	-0.219	-0.219	0.000	0.000	0.000	0.000
48	B	47	LEU	0	-0.052	-0.039	31.194	0.004	0.004	0.000	0.000	0.000	0.000
49	B	48	ALA	0	0.029	0.005	34.290	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	49	ASN	0	0.010	-0.006	37.592	0.001	0.001	0.000	0.000	0.000	0.000
51	B	50	GLY	0	0.032	-0.007	36.739	0.000	0.000	0.000	0.000	0.000	0.000
52	B	51	GLY	0	-0.050	-0.027	32.989	0.012	0.012	0.000	0.000	0.000	0.000
53	B	52	VAL	0	-0.003	-0.002	32.627	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	53	SER	0	0.005	0.007	28.999	0.018	0.018	0.000	0.000	0.000	0.000
55	B	54	MET	0	-0.084	-0.033	25.737	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	55	TRP	0	0.055	0.026	21.333	0.045	0.045	0.000	0.000	0.000	0.000
57	B	56	CYS	0	-0.019	-0.008	25.369	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	57	GLU	-1	-0.865	-0.930	23.365	0.145	0.145	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.021	-0.013	22.628	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	59	GLU	-1	-0.754	-0.873	22.544	0.095	0.095	0.000	0.000	0.000	0.000
61	B	60	GLN	0	-0.059	-0.026	17.441	0.015	0.015	0.000	0.000	0.000	0.000
62	B	61	GLU	-1	-0.873	-0.957	20.997	0.075	0.075	0.000	0.000	0.000	0.000
63	B	62	ASN	0	-0.038	-0.015	22.784	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	63	PHE	0	-0.042	-0.033	23.172	0.016	0.016	0.000	0.000	0.000	0.000
65	B	64	PHE	0	-0.056	-0.041	19.694	0.031	0.031	0.000	0.000	0.000	0.000
66	B	65	ASN	0	0.039	0.023	21.541	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	66	GLU	-1	-1.012	-1.015	17.070	0.404	0.404	0.000	0.000	0.000	0.000
68	B	67	PHE	0	0.027	0.016	15.022	0.086	0.086	0.000	0.000	0.000	0.000
69	B	68	GLN	0	-0.012	-0.008	10.363	-0.052	-0.052	0.000	0.000	0.000	0.000
70	B	69	MET	0	-0.022	-0.004	9.271	0.235	0.235	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.894	-0.934	2.892	-0.102	2.134	1.847	-1.501	-2.582	-0.015
72	B	71	GLY	0	0.043	0.000	6.317	0.458	0.458	0.000	0.000	0.000	0.000
73	B	72	VAL	0	-0.060	-0.030	5.010	0.412	0.326	-0.001	-0.015	0.103	0.000
74	B	73	SER	0	-0.025	-0.021	4.879	0.110	0.233	-0.001	-0.006	-0.116	0.000
75	B	74	ALA	0	0.038	0.012	6.733	0.269	0.269	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.922	-0.951	9.009	-0.267	-0.267	0.000	0.000	0.000	0.000
77	B	76	ASN	0	-0.020	0.016	10.500	0.251	0.251	0.000	0.000	0.000	0.000
78	B	77	ASN	0	0.081	0.034	8.815	0.255	0.255	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.784	-0.892	10.079	0.232	0.232	0.000	0.000	0.000	0.000
80	B	79	ILE	0	-0.021	-0.013	8.180	0.260	0.260	0.000	0.000	0.000	0.000
81	B	80	TYR	0	0.038	0.029	11.208	-0.129	-0.129	0.000	0.000	0.000	0.000
82	B	81	LEU	0	-0.036	-0.016	11.813	0.141	0.141	0.000	0.000	0.000	0.000
83	B	82	GLU	-1	-0.910	-0.937	14.519	0.414	0.414	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.004	-0.013	17.498	0.058	0.058	0.000	0.000	0.000	0.000
85	B	84	THR	0	0.009	0.007	19.746	-0.058	-0.058	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.063	0.022	23.317	0.025	0.025	0.000	0.000	0.000	0.000
87	B	86	GLU	-1	-0.757	-0.870	24.952	0.337	0.337	0.000	0.000	0.000	0.000
88	B	87	ASN	0	-0.077	-0.030	22.580	0.031	0.031	0.000	0.000	0.000	0.000
89	B	88	LEU	0	0.042	0.023	20.943	0.010	0.010	0.000	0.000	0.000	0.000
90	B	89	SER	0	0.031	0.015	23.428	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	90	ARG	1	0.791	0.865	26.865	-0.360	-0.360	0.000	0.000	0.000	0.000
92	B	91	ALA	0	-0.010	-0.011	23.244	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	92	LEU	0	-0.017	0.000	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	93	LYS	1	0.967	0.999	26.910	-0.277	-0.277	0.000	0.000	0.000	0.000
95	B	94	THR	0	-0.020	-0.031	29.456	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	95	ALA	0	0.009	-0.009	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	96	GLN	0	0.021	0.022	29.522	-0.016	-0.016	0.000	0.000	0.000	0.000
98	B	97	ASN	0	-0.052	-0.022	32.658	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	98	ALA	0	-0.010	0.003	27.905	0.006	0.006	0.000	0.000	0.000	0.000
100	B	99	ARG	1	0.911	0.964	28.421	-0.225	-0.225	0.000	0.000	0.000	0.000
101	B	100	ALA	0	-0.016	-0.018	23.949	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	101	LEU	0	0.027	0.021	21.426	0.010	0.010	0.000	0.000	0.000	0.000
103	B	102	LYS	1	0.926	0.971	17.663	-0.513	-0.513	0.000	0.000	0.000	0.000
104	B	103	ILE	0	0.067	0.040	15.692	0.002	0.002	0.000	0.000	0.000	0.000
105	B	104	LYS	1	0.932	0.954	10.474	-1.317	-1.317	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.015	0.031	7.465	-0.077	-0.077	0.000	0.000	0.000	0.000
107	B	106	THR	0	-0.116	-0.074	9.718	0.206	0.206	0.000	0.000	0.000	0.000
108	B	107	ASN	0	0.020	-0.020	8.201	-0.169	-0.169	0.000	0.000	0.000	0.000
109	B	108	LYS	1	0.894	0.962	11.048	-0.824	-0.824	0.000	0.000	0.000	0.000
110	B	109	HIS	0	0.047	0.027	14.282	-0.022	-0.022	0.000	0.000	0.000	0.000
111	B	110	PHE	0	0.038	0.004	13.533	-0.036	-0.036	0.000	0.000	0.000	0.000
112	B	111	PRO	0	-0.047	-0.006	10.499	0.014	0.014	0.000	0.000	0.000	0.000
113	B	112	CYS	0	0.004	0.000	12.180	-0.178	-0.178	0.000	0.000	0.000	0.000
114	B	113	LEU	0	0.025	0.025	12.849	0.152	0.152	0.000	0.000	0.000	0.000
115	B	114	THR	0	-0.070	-0.066	14.746	-0.044	-0.044	0.000	0.000	0.000	0.000
116	B	115	VAL	0	0.009	0.002	16.724	0.022	0.022	0.000	0.000	0.000	0.000
117	B	116	SER	0	-0.063	-0.046	19.406	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	117	VAL	0	0.031	0.010	21.347	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.933	-0.956	24.781	0.292	0.292	0.000	0.000	0.000	0.000
120	B	119	LEU	0	-0.004	-0.018	26.355	-0.019	-0.019	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.037	0.018	30.053	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	121	SER	0	-0.065	-0.036	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	122	MET	0	0.022	0.016	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	123	SER	0	-0.013	0.001	35.435	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	124	SER	0	0.014	-0.005	32.194	0.002	0.002	0.000	0.000	0.000	0.000
126	B	125	SER	0	-0.016	-0.007	30.370	0.012	0.012	0.000	0.000	0.000	0.000
127	B	126	SER	0	-0.013	0.005	28.305	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	127	ARG	1	0.983	0.989	29.193	-0.193	-0.193	0.000	0.000	0.000	0.000
129	B	128	ILE	0	0.019	0.010	23.448	0.005	0.005	0.000	0.000	0.000	0.000
130	B	129	VAL	0	-0.011	0.010	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	130	THR	0	-0.031	-0.020	20.189	0.034	0.034	0.000	0.000	0.000	0.000
132	B	131	HIS	0	0.014	0.022	21.537	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	132	ASP	-1	-0.836	-0.900	17.872	0.759	0.759	0.000	0.000	0.000	0.000
134	B	133	ILE	0	0.000	-0.001	18.018	-0.041	-0.041	0.000	0.000	0.000	0.000
135	B	134	PRO	0	0.047	0.032	16.724	0.090	0.090	0.000	0.000	0.000	0.000
136	B	135	ILE	0	-0.049	0.004	11.539	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	136	LYS	1	0.967	0.983	14.503	-0.542	-0.542	0.000	0.000	0.000	0.000
138	B	137	VAL	0	-0.007	-0.005	9.020	-0.052	-0.052	0.000	0.000	0.000	0.000
139	B	138	ILE	0	0.020	0.006	12.203	-0.047	-0.047	0.000	0.000	0.000	0.000
140	B	139	PRO	0	-0.030	-0.016	12.146	0.076	0.076	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.984	0.966	9.675	-0.220	-0.220	0.000	0.000	0.000	0.000
142	B	141	LYS	1	0.899	0.951	13.720	-0.596	-0.596	0.000	0.000	0.000	0.000
143	B	142	LEU	0	-0.007	-0.028	16.578	-0.044	-0.044	0.000	0.000	0.000	0.000
144	B	143	TRP	0	0.002	0.014	10.715	-0.047	-0.047	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.937	0.972	17.745	-0.152	-0.152	0.000	0.000	0.000	0.000
146	B	145	ASP	-1	-0.932	-0.944	21.019	0.204	0.204	0.000	0.000	0.000	0.000
147	B	146	LEU	0	-0.065	-0.050	18.324	0.033	0.033	0.000	0.000	0.000	0.000
148	B	147	GLN	0	0.021	0.015	19.491	0.032	0.032	0.000	0.000	0.000	0.000
149	B	148	GLU	-1	-0.917	-0.967	22.943	0.102	0.102	0.000	0.000	0.000	0.000
150	B	149	PRO	0	-0.051	-0.033	25.894	-0.017	-0.017	0.000	0.000	0.000	0.000
151	B	150	VAL	0	0.012	0.020	29.174	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	151	VAL	0	0.005	-0.012	31.292	0.007	0.007	0.000	0.000	0.000	0.000
153	B	152	PRO	0	-0.077	-0.016	34.315	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	153	ASP	-1	-0.869	-0.951	37.433	0.018	0.018	0.000	0.000	0.000	0.000
155	B	154	PRO	0	-0.085	-0.031	39.510	0.003	0.003	0.000	0.000	0.000	0.000
156	B	155	ASP	-1	-0.824	-0.912	42.010	0.032	0.032	0.000	0.000	0.000	0.000
157	B	156	VAL	0	-0.004	0.000	45.061	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	157	SER	0	-0.015	-0.009	41.735	0.004	0.004	0.000	0.000	0.000	0.000
159	B	158	ILE	0	0.002	-0.008	44.098	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	159	TYR	0	-0.037	-0.008	43.188	0.004	0.004	0.000	0.000	0.000	0.000
161	B	160	LEU	0	-0.004	-0.010	40.633	0.001	0.001	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.032	0.028	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	162	VAL	0	-0.028	-0.028	45.441	0.005	0.005	0.000	0.000	0.000	0.000
164	B	163	LEU	0	0.079	0.033	39.941	0.002	0.002	0.000	0.000	0.000	0.000
165	B	164	LYS	1	0.952	0.975	43.880	-0.100	-0.100	0.000	0.000	0.000	0.000
166	B	165	THR	0	0.038	0.016	45.480	0.002	0.002	0.000	0.000	0.000	0.000
167	B	166	MET	0	0.040	0.037	44.660	0.000	0.000	0.000	0.000	0.000	0.000
168	B	167	LYS	1	0.836	0.908	41.748	-0.121	-0.121	0.000	0.000	0.000	0.000
169	B	168	SER	0	-0.010	-0.013	45.159	0.001	0.001	0.000	0.000	0.000	0.000
170	B	169	VAL	0	0.021	0.014	48.495	0.000	0.000	0.000	0.000	0.000	0.000
171	B	170	VAL	0	0.036	0.008	44.049	0.000	0.000	0.000	0.000	0.000	0.000
172	B	171	GLU	-1	-0.903	-0.938	44.939	0.115	0.115	0.000	0.000	0.000	0.000
173	B	172	LYS	1	0.927	0.962	47.188	-0.087	-0.087	0.000	0.000	0.000	0.000
174	B	173	MET	0	0.025	0.025	49.843	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	174	LYS	1	0.950	0.984	42.333	-0.128	-0.128	0.000	0.000	0.000	0.000
176	B	175	ASN	0	-0.117	-0.070	48.220	0.000	0.000	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.001	0.016	50.764	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	177	SER	0	0.057	0.032	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	178	ASN	0	-0.010	-0.031	45.290	0.001	0.001	0.000	0.000	0.000	0.000
180	B	179	HIS	0	-0.031	-0.010	45.701	0.003	0.003	0.000	0.000	0.000	0.000
181	B	180	LEU	0	-0.008	-0.013	45.441	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	181	VAL	0	0.036	0.039	47.088	0.002	0.002	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.045	-0.018	44.396	0.001	0.001	0.000	0.000	0.000	0.000
184	B	183	GLU	-1	-0.874	-0.958	47.776	0.051	0.051	0.000	0.000	0.000	0.000
185	B	184	ALA	0	0.021	-0.002	47.893	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	ASN	0	0.015	0.020	49.959	0.000	0.000	0.000	0.000	0.000	0.000
187	B	186	LEU	0	-0.003	-0.017	48.563	0.002	0.002	0.000	0.000	0.000	0.000
188	B	187	ASP	-1	-0.895	-0.931	51.601	0.027	0.027	0.000	0.000	0.000	0.000
189	B	188	GLY	0	-0.047	-0.006	51.341	0.001	0.001	0.000	0.000	0.000	0.000
190	B	189	GLU	-1	-0.902	-0.962	52.412	0.041	0.041	0.000	0.000	0.000	0.000
191	B	190	LEU	0	-0.010	-0.016	46.400	0.002	0.002	0.000	0.000	0.000	0.000
192	B	191	ASN	0	0.018	0.012	50.949	0.001	0.001	0.000	0.000	0.000	0.000
193	B	192	LEU	0	-0.050	-0.021	46.876	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	LYS	1	0.939	0.974	50.619	-0.054	-0.054	0.000	0.000	0.000	0.000
195	B	194	ILE	0	-0.034	-0.011	50.419	0.003	0.003	0.000	0.000	0.000	0.000
196	B	195	GLU	-1	-0.872	-0.964	52.921	0.052	0.052	0.000	0.000	0.000	0.000
197	B	196	THR	0	-0.085	-0.044	54.248	0.002	0.002	0.000	0.000	0.000	0.000
198	B	197	GLU	-1	-0.930	-0.975	56.707	0.056	0.056	0.000	0.000	0.000	0.000
199	B	198	LEU	0	-0.007	-0.008	59.748	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	199	VAL	0	-0.030	-0.007	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	200	CYS	0	0.020	0.036	57.518	0.002	0.002	0.000	0.000	0.000	0.000
202	B	201	VAL	0	-0.026	-0.019	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	202	THR	0	0.043	0.011	55.012	0.002	0.002	0.000	0.000	0.000	0.000
204	B	203	THR	0	-0.081	-0.032	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	204	HIS	0	0.009	-0.009	53.543	0.001	0.001	0.000	0.000	0.000	0.000
206	B	205	PHE	0	-0.069	-0.036	50.165	0.002	0.002	0.000	0.000	0.000	0.000
207	B	206	LYS	1	0.988	0.991	53.403	-0.043	-0.043	0.000	0.000	0.000	0.000
208	B	207	ASP	-1	-0.897	-0.948	54.076	0.039	0.039	0.000	0.000	0.000	0.000
209	B	208	LEU	0	-0.075	-0.032	48.665	0.002	0.002	0.000	0.000	0.000	0.000
210	B	209	GLY	0	0.030	0.024	49.233	0.001	0.001	0.000	0.000	0.000	0.000
211	B	210	ASN	0	-0.017	-0.028	47.380	0.003	0.003	0.000	0.000	0.000	0.000
212	B	211	PRO	0	-0.055	-0.006	43.246	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	212	PRO	0	0.009	-0.009	45.561	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	213	LEU	0	0.014	0.020	43.310	0.001	0.001	0.000	0.000	0.000	0.000
215	B	224	VAL	0	-0.032	-0.024	55.371	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	225	GLU	-1	-0.818	-0.928	54.747	0.026	0.026	0.000	0.000	0.000	0.000
217	B	226	HIS	0	-0.066	-0.020	52.067	0.001	0.001	0.000	0.000	0.000	0.000
218	B	227	MET	0	-0.020	-0.011	51.941	0.001	0.001	0.000	0.000	0.000	0.000
219	B	228	ALA	0	-0.006	0.024	47.283	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	229	GLU	-1	-0.885	-0.972	48.424	0.055	0.055	0.000	0.000	0.000	0.000
221	B	230	VAL	0	-0.003	-0.013	42.938	0.000	0.000	0.000	0.000	0.000	0.000
222	B	231	HIS	0	0.028	0.033	46.382	0.006	0.006	0.000	0.000	0.000	0.000
223	B	232	ILE	0	0.006	-0.018	41.988	0.004	0.004	0.000	0.000	0.000	0.000
224	B	233	ASP	-1	-0.790	-0.890	40.490	0.123	0.123	0.000	0.000	0.000	0.000
225	B	234	ILE	0	0.054	0.038	41.713	0.005	0.005	0.000	0.000	0.000	0.000
226	B	235	ARG	1	0.778	0.869	40.342	-0.122	-0.122	0.000	0.000	0.000	0.000
227	B	236	LYS	1	0.897	1.005	36.133	-0.135	-0.135	0.000	0.000	0.000	0.000
228	B	237	LEU	0	0.060	0.041	37.923	0.005	0.005	0.000	0.000	0.000	0.000
229	B	238	LEU	0	-0.027	-0.027	40.206	0.002	0.002	0.000	0.000	0.000	0.000
230	B	239	GLN	0	-0.063	-0.013	34.061	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	240	PHE	0	0.041	0.016	34.929	0.007	0.007	0.000	0.000	0.000	0.000
232	B	241	LEU	0	0.010	-0.001	36.579	0.002	0.002	0.000	0.000	0.000	0.000
233	B	242	ALA	0	-0.097	-0.048	37.902	0.000	0.000	0.000	0.000	0.000	0.000
234	B	243	GLY	0	-0.035	-0.016	34.643	0.005	0.005	0.000	0.000	0.000	0.000
235	B	244	GLN	0	-0.010	-0.004	33.690	0.002	0.002	0.000	0.000	0.000	0.000
236	B	245	GLN	0	-0.041	-0.007	36.149	0.001	0.001	0.000	0.000	0.000	0.000
237	B	246	VAL	0	-0.049	-0.044	37.427	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	247	ASN	0	0.014	-0.002	39.083	0.006	0.006	0.000	0.000	0.000	0.000
239	B	248	PRO	0	0.021	0.017	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	249	THR	0	-0.003	0.003	38.177	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.947	1.000	36.097	-0.062	-0.062	0.000	0.000	0.000	0.000
242	B	251	ALA	0	0.000	-0.014	38.067	0.008	0.008	0.000	0.000	0.000	0.000
243	B	252	LEU	0	0.004	0.005	38.947	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	253	CYS	0	-0.065	-0.010	39.363	0.007	0.007	0.000	0.000	0.000	0.000
245	B	254	ASN	0	0.024	0.011	37.717	-0.012	-0.012	0.000	0.000	0.000	0.000
246	B	255	ILE	0	0.015	0.000	40.611	0.008	0.008	0.000	0.000	0.000	0.000
247	B	256	VAL	0	0.034	0.039	39.973	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	257	ASN	0	0.087	0.042	43.042	0.007	0.007	0.000	0.000	0.000	0.000
249	B	258	ASN	0	-0.111	-0.076	45.674	0.002	0.002	0.000	0.000	0.000	0.000
250	B	259	LYS	1	0.848	0.910	40.991	-0.054	-0.054	0.000	0.000	0.000	0.000
251	B	260	MET	0	-0.028	-0.010	35.567	0.011	0.011	0.000	0.000	0.000	0.000
252	B	261	VAL	0	0.023	0.027	39.504	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	262	HIS	0	-0.025	-0.013	33.347	0.001	0.001	0.000	0.000	0.000	0.000
254	B	263	PHE	0	-0.008	-0.012	36.247	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	264	ASP	-1	-0.824	-0.892	34.244	0.085	0.085	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.036	-0.023	34.330	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	266	LEU	0	0.015	0.007	32.240	0.005	0.005	0.000	0.000	0.000	0.000
258	B	267	HIS	0	-0.005	-0.016	33.503	-0.013	-0.013	0.000	0.000	0.000	0.000
259	B	268	GLU	-1	-0.870	-0.907	32.695	0.147	0.147	0.000	0.000	0.000	0.000
260	B	269	ASP	-1	-0.863	-0.941	29.293	0.130	0.130	0.000	0.000	0.000	0.000
261	B	270	VAL	0	-0.009	0.009	27.516	0.010	0.010	0.000	0.000	0.000	0.000
262	B	271	SER	0	-0.045	-0.015	28.157	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	272	LEU	0	-0.019	-0.039	28.817	0.022	0.022	0.000	0.000	0.000	0.000
264	B	273	GLN	0	-0.010	-0.020	29.812	-0.017	-0.017	0.000	0.000	0.000	0.000
265	B	274	TYR	0	0.004	-0.003	30.685	0.022	0.022	0.000	0.000	0.000	0.000
266	B	275	PHE	0	0.033	0.004	30.176	-0.012	-0.012	0.000	0.000	0.000	0.000
267	B	276	ILE	0	-0.027	-0.022	34.441	0.013	0.013	0.000	0.000	0.000	0.000
268	B	277	PRO	0	0.007	0.014	35.839	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	278	ALA	0	0.022	0.012	38.549	0.002	0.002	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.006	0.003	41.260	0.006	0.006	0.000	0.000	0.000	0.000
271	B	280	SER	0	-0.064	-0.024	42.322	-0.003	-0.003	0.000	0.000	0.000	0.000

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