FMO DATABASE

FMODB ID: K9V13

Calculation Name: 1E6O-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E6O

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2217059.641981
FMO2-HF: Nuclear repulsion	2133794.395043
FMO2-HF: Total energy	-83265.246938
FMO2-MP2: Total energy	-83506.154564

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-78.382	-76.095	0.049	-0.885	-1.45	0.004

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.977

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	H	3	GLN	0	-0.011	-0.005	3.564	-5.720	-3.886	0.004	-0.668	-1.169	0.004
4	H	4	LEU	0	-0.036	-0.027	5.999	-1.306	-1.306	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.044	0.028	9.789	-0.602	-0.602	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.007	-0.027	11.975	-0.256	-0.256	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.021	0.027	15.604	0.220	0.220	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.016	0.009	18.696	0.057	0.057	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.040	-0.016	21.031	-0.176	-0.176	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.892	-0.947	24.017	11.393	11.393	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.029	-0.008	26.811	-0.214	-0.214	0.000	0.000	0.000	0.000
12	H	12	ALA	0	0.020	0.007	30.560	-0.038	-0.038	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.867	0.915	32.671	-8.495	-8.495	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.031	-0.003	35.904	0.128	0.128	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.018	-0.004	37.293	-0.156	-0.156	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.040	-0.005	34.717	-0.010	-0.010	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.041	-0.029	31.818	0.099	0.099	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.039	0.021	26.628	-0.014	-0.014	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.923	0.962	23.817	-11.284	-11.284	0.000	0.000	0.000	0.000
20	H	20	MET	0	0.015	0.036	21.115	0.228	0.228	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.008	-0.015	17.959	0.172	0.172	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.026	0.002	14.079	0.189	0.189	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.895	0.955	11.079	-23.175	-23.175	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.005	0.009	9.606	1.221	1.221	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.048	-0.033	6.070	0.412	0.412	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.110	0.047	3.328	0.259	0.496	0.047	-0.184	-0.100	0.000
27	H	27	TYR	0	-0.015	-0.010	3.885	-0.480	-0.326	-0.001	-0.029	-0.124	0.000
28	H	28	THR	0	0.014	0.007	6.902	-0.376	-0.376	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.049	0.022	10.547	-1.387	-1.387	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.016	-0.016	12.267	-0.687	-0.687	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.046	-0.013	12.539	-0.749	-0.749	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.019	-0.004	9.992	0.130	0.130	0.000	0.000	0.000	0.000
33	H	33	THR	0	-0.018	0.007	14.219	-0.344	-0.344	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.002	-0.005	12.083	0.987	0.987	0.000	0.000	0.000	0.000
35	H	35	HIS	0	-0.019	-0.010	16.484	-1.248	-1.248	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.030	0.011	17.700	0.780	0.780	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.035	-0.019	19.723	-0.566	-0.566	0.000	0.000	0.000	0.000
38	H	38	LYS	1	0.882	0.945	21.698	-9.648	-9.648	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.031	0.021	22.811	0.347	0.347	0.000	0.000	0.000	0.000
40	H	40	ARG	1	0.827	0.902	25.337	-8.830	-8.830	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.023	0.000	28.427	0.141	0.141	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.028	0.016	28.791	-0.302	-0.302	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.017	-0.004	28.899	-0.274	-0.274	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.033	0.020	27.432	0.364	0.364	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.003	0.006	21.460	0.046	0.046	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.817	-0.889	25.212	9.300	9.300	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.012	0.001	21.683	0.074	0.074	0.000	0.000	0.000	0.000
48	H	48	ILE	0	0.000	0.004	23.468	-0.474	-0.474	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.050	0.008	23.504	-0.514	-0.514	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.050	-0.017	20.256	0.554	0.554	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.037	0.015	19.105	-0.550	-0.550	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.039	0.036	19.239	1.346	1.346	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.017	-0.009	16.022	-0.665	-0.665	0.000	0.000	0.000	0.000
54	H	54	SER	0	-0.055	-0.031	18.920	-0.345	-0.345	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.021	-0.016	20.191	-0.428	-0.428	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.014	0.008	22.608	-0.428	-0.428	0.000	0.000	0.000	0.000
57	H	57	TYR	0	0.002	0.012	24.203	-0.376	-0.376	0.000	0.000	0.000	0.000
58	H	58	SER	0	0.025	0.003	23.779	0.446	0.446	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.022	0.003	25.218	-0.709	-0.709	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.016	0.001	25.878	0.424	0.424	0.000	0.000	0.000	0.000
61	H	61	ASN	0	0.001	0.001	27.961	-0.592	-0.592	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.059	0.019	29.485	0.096	0.096	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.842	0.900	31.762	-9.253	-9.253	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.003	-0.016	29.091	-0.038	-0.038	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.916	0.969	30.898	-8.782	-8.782	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.884	-0.931	32.542	8.340	8.340	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.731	0.889	31.227	-8.991	-8.991	0.000	0.000	0.000	0.000
68	H	68	ALA	0	0.009	-0.023	26.595	0.160	0.160	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.035	-0.010	27.572	-0.197	-0.197	0.000	0.000	0.000	0.000
70	H	70	LEU	0	-0.012	-0.004	22.009	0.337	0.337	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.015	-0.006	22.922	-0.164	-0.164	0.000	0.000	0.000	0.000
72	H	72	ALA	0	-0.005	-0.015	18.603	0.614	0.614	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.774	-0.828	18.809	14.472	14.472	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.976	0.973	17.012	-15.341	-15.341	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.082	-0.046	16.172	0.975	0.975	0.000	0.000	0.000	0.000
76	H	76	SER	0	0.034	-0.013	15.753	0.902	0.902	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.046	-0.013	11.937	1.529	1.529	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.016	-0.010	13.129	1.310	1.310	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.014	0.002	15.693	-0.926	-0.926	0.000	0.000	0.000	0.000
80	H	80	TYR	0	0.005	-0.027	17.776	0.152	0.152	0.000	0.000	0.000	0.000
81	H	81	MET	0	0.013	0.020	20.979	-0.305	-0.305	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.022	-0.015	23.401	0.188	0.188	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.011	0.019	26.402	-0.115	-0.115	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.023	0.000	29.364	-0.185	-0.185	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.064	0.026	33.070	-0.089	-0.089	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.066	-0.021	30.487	-0.053	-0.053	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.045	0.013	34.532	-0.317	-0.317	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.099	0.034	34.369	0.195	0.195	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.821	-0.882	34.000	8.573	8.573	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.826	-0.901	30.675	9.380	9.380	0.000	0.000	0.000	0.000
91	H	91	SER	0	0.011	0.030	29.336	0.401	0.401	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.042	-0.027	26.525	-0.174	-0.174	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.005	0.027	20.870	0.112	0.112	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.000	-0.043	21.698	-0.225	-0.225	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.002	0.002	16.742	0.563	0.563	0.000	0.000	0.000	0.000
96	H	97	SER	0	0.025	-0.011	13.519	0.529	0.529	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.876	0.926	7.771	-26.070	-26.070	0.000	0.000	0.000	0.000
98	H	99	PRO	0	-0.071	-0.009	11.843	1.026	1.026	0.000	0.000	0.000	0.000
99	H	100	VAL	0	-0.021	-0.009	10.571	0.301	0.301	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.018	-0.017	13.611	-0.686	-0.686	0.000	0.000	0.000	0.000
101	H	102	ARG	1	0.943	0.973	11.261	-18.711	-18.711	0.000	0.000	0.000	0.000
102	H	103	LEU	0	0.012	0.013	18.497	-0.386	-0.386	0.000	0.000	0.000	0.000
103	H	104	GLY	0	0.060	0.022	20.363	-0.606	-0.606	0.000	0.000	0.000	0.000
104	H	105	TYR	0	-0.017	-0.003	17.543	0.627	0.627	0.000	0.000	0.000	0.000
105	H	106	ASN	0	-0.033	-0.017	15.181	-0.176	-0.176	0.000	0.000	0.000	0.000
106	H	107	PHE	0	0.037	-0.001	14.346	0.786	0.786	0.000	0.000	0.000	0.000
107	H	108	ASP	-1	-0.767	-0.881	10.383	22.680	22.680	0.000	0.000	0.000	0.000
108	H	109	TYR	0	0.004	0.018	5.211	1.109	1.171	-0.001	-0.004	-0.057	0.000
109	H	110	TRP	0	-0.019	-0.026	10.211	-2.049	-2.049	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.040	0.029	10.835	1.395	1.395	0.000	0.000	0.000	0.000
111	H	112	GLN	0	-0.002	-0.002	12.645	0.187	0.187	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.022	-0.004	14.408	-0.868	-0.868	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.036	-0.029	17.700	0.279	0.279	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.004	-0.014	20.513	-0.203	-0.203	0.000	0.000	0.000	0.000
115	H	116	LEU	0	-0.008	0.013	23.973	-0.080	-0.080	0.000	0.000	0.000	0.000
116	H	117	THR	0	-0.020	-0.016	27.001	-0.276	-0.276	0.000	0.000	0.000	0.000
117	H	118	VAL	0	-0.010	-0.004	30.472	-0.049	-0.049	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.045	0.011	33.407	-0.247	-0.247	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.030	0.014	36.457	0.139	0.139	0.000	0.000	0.000	0.000
120	H	121	ALA	0	0.011	0.031	37.737	-0.140	-0.140	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.965	0.980	37.363	-7.131	-7.131	0.000	0.000	0.000	0.000
122	H	123	THR	0	0.002	-0.014	33.525	-0.072	-0.072	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.075	-0.031	36.026	-0.282	-0.282	0.000	0.000	0.000	0.000
124	H	125	PRO	0	0.054	0.025	35.753	0.165	0.165	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.017	0.013	34.312	-0.197	-0.197	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.023	-0.001	37.398	-0.100	-0.100	0.000	0.000	0.000	0.000
127	H	128	VAL	0	-0.011	-0.021	36.183	0.032	0.032	0.000	0.000	0.000	0.000
128	H	129	TYR	0	-0.019	-0.019	39.379	-0.113	-0.113	0.000	0.000	0.000	0.000
129	H	130	PRO	0	0.020	0.008	41.102	0.167	0.167	0.000	0.000	0.000	0.000
130	H	131	LEU	0	-0.045	-0.016	40.659	-0.162	-0.162	0.000	0.000	0.000	0.000
131	H	132	ALA	0	0.029	0.015	43.117	0.122	0.122	0.000	0.000	0.000	0.000
132	H	133	PRO	0	0.004	-0.001	45.299	-0.107	-0.107	0.000	0.000	0.000	0.000
133	H	134	GLY	0	0.025	0.011	47.972	-0.044	-0.044	0.000	0.000	0.000	0.000
134	H	135	SER	0	-0.059	-0.025	51.364	-0.107	-0.107	0.000	0.000	0.000	0.000
135	H	136	ALA	0	0.055	0.009	51.742	-0.096	-0.096	0.000	0.000	0.000	0.000
136	H	137	ALA	0	0.015	0.010	47.344	-0.011	-0.011	0.000	0.000	0.000	0.000
137	H	138	GLN	0	0.023	0.019	48.876	0.135	0.135	0.000	0.000	0.000	0.000
138	H	139	THR	0	-0.017	-0.010	50.885	-0.014	-0.014	0.000	0.000	0.000	0.000
139	H	140	ASN	0	-0.048	-0.011	46.731	-0.124	-0.124	0.000	0.000	0.000	0.000
140	H	141	SER	0	0.044	0.020	46.211	0.061	0.061	0.000	0.000	0.000	0.000
141	H	142	MET	0	-0.052	-0.008	41.806	0.173	0.173	0.000	0.000	0.000	0.000
142	H	143	VAL	0	0.027	0.012	42.959	-0.141	-0.141	0.000	0.000	0.000	0.000
143	H	144	THR	0	-0.033	-0.032	39.974	0.151	0.151	0.000	0.000	0.000	0.000
144	H	145	LEU	0	-0.027	-0.006	39.793	-0.174	-0.174	0.000	0.000	0.000	0.000
145	H	146	GLY	0	0.072	0.009	38.368	0.166	0.166	0.000	0.000	0.000	0.000
146	H	147	CYS	0	-0.085	0.003	34.140	0.083	0.083	0.000	0.000	0.000	0.000
147	H	148	LEU	0	0.000	0.010	37.740	0.120	0.120	0.000	0.000	0.000	0.000
148	H	149	VAL	0	-0.014	-0.005	33.953	-0.091	-0.091	0.000	0.000	0.000	0.000
149	H	150	LYS	1	0.949	0.951	37.220	-7.074	-7.074	0.000	0.000	0.000	0.000
150	H	151	GLY	0	0.007	0.006	39.544	-0.028	-0.028	0.000	0.000	0.000	0.000
151	H	152	TYR	0	0.004	-0.007	31.812	-0.141	-0.141	0.000	0.000	0.000	0.000
152	H	153	PHE	0	0.015	0.024	34.387	0.028	0.028	0.000	0.000	0.000	0.000
153	H	154	PRO	0	-0.002	0.003	30.214	-0.106	-0.106	0.000	0.000	0.000	0.000
154	H	155	GLU	-1	-0.783	-0.868	28.454	9.976	9.976	0.000	0.000	0.000	0.000
155	H	156	PRO	0	-0.033	-0.024	24.658	0.131	0.131	0.000	0.000	0.000	0.000
156	H	157	VAL	0	0.028	-0.007	27.957	-0.050	-0.050	0.000	0.000	0.000	0.000
157	H	158	THR	0	-0.018	-0.005	24.151	0.286	0.286	0.000	0.000	0.000	0.000
158	H	159	VAL	0	-0.020	-0.027	27.338	-0.315	-0.315	0.000	0.000	0.000	0.000
159	H	160	THR	0	-0.028	-0.011	26.222	0.361	0.361	0.000	0.000	0.000	0.000
160	H	161	TRP	0	0.013	0.005	29.266	-0.407	-0.407	0.000	0.000	0.000	0.000
161	H	162	ASN	0	0.016	-0.014	31.297	0.134	0.134	0.000	0.000	0.000	0.000
162	H	163	SER	0	-0.022	-0.021	29.075	0.039	0.039	0.000	0.000	0.000	0.000
163	H	164	GLY	0	0.000	0.006	26.943	0.418	0.418	0.000	0.000	0.000	0.000
164	H	165	SER	0	-0.050	-0.020	27.884	0.151	0.151	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.044	-0.011	30.356	-0.214	-0.214	0.000	0.000	0.000	0.000
166	H	167	SER	0	0.020	-0.009	27.219	-0.019	-0.019	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.029	0.007	29.502	-0.044	-0.044	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.025	0.023	31.060	-0.053	-0.053	0.000	0.000	0.000	0.000
169	H	170	VAL	0	-0.055	-0.025	30.605	-0.271	-0.271	0.000	0.000	0.000	0.000
170	H	171	HIS	0	0.017	0.023	31.552	0.261	0.261	0.000	0.000	0.000	0.000
171	H	172	THR	0	0.007	0.002	29.658	-0.350	-0.350	0.000	0.000	0.000	0.000
172	H	173	PHE	0	-0.019	-0.003	30.906	0.188	0.188	0.000	0.000	0.000	0.000
173	H	174	PRO	0	0.018	0.002	30.852	0.118	0.118	0.000	0.000	0.000	0.000
174	H	175	ALA	0	0.013	0.012	31.725	-0.291	-0.291	0.000	0.000	0.000	0.000
175	H	176	VAL	0	-0.027	-0.010	33.724	0.017	0.017	0.000	0.000	0.000	0.000
176	H	177	LEU	0	-0.026	-0.014	36.213	-0.020	-0.020	0.000	0.000	0.000	0.000
177	H	178	GLN	0	0.009	-0.008	38.237	-0.142	-0.142	0.000	0.000	0.000	0.000
178	H	179	SER	0	-0.027	-0.025	41.864	0.008	0.008	0.000	0.000	0.000	0.000
179	H	180	ASP	-1	-0.915	-0.956	39.798	7.395	7.395	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.033	-0.006	38.490	0.150	0.150	0.000	0.000	0.000	0.000
181	H	182	TYR	0	-0.002	0.005	32.630	-0.071	-0.071	0.000	0.000	0.000	0.000
182	H	183	THR	0	-0.028	-0.022	36.720	-0.154	-0.154	0.000	0.000	0.000	0.000
183	H	184	LEU	0	0.009	0.035	31.325	0.015	0.015	0.000	0.000	0.000	0.000
184	H	185	SER	0	0.037	0.013	35.737	-0.176	-0.176	0.000	0.000	0.000	0.000
185	H	186	SER	0	-0.019	-0.015	32.402	0.174	0.174	0.000	0.000	0.000	0.000
186	H	187	SER	0	0.043	0.015	35.021	-0.244	-0.244	0.000	0.000	0.000	0.000
187	H	188	VAL	0	-0.008	-0.004	34.719	0.275	0.275	0.000	0.000	0.000	0.000
188	H	189	THR	0	0.000	0.012	36.461	-0.276	-0.276	0.000	0.000	0.000	0.000
189	H	190	VAL	0	0.006	0.010	37.191	0.230	0.230	0.000	0.000	0.000	0.000
190	H	191	PRO	0	0.068	0.019	39.404	-0.201	-0.201	0.000	0.000	0.000	0.000
191	H	192	SER	0	0.016	0.004	42.531	0.020	0.020	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.011	0.007	44.029	-0.072	-0.072	0.000	0.000	0.000	0.000
193	H	194	THR	0	-0.060	-0.022	39.135	0.079	0.079	0.000	0.000	0.000	0.000
194	H	195	TRP	0	0.020	0.011	42.001	0.013	0.013	0.000	0.000	0.000	0.000
195	H	196	PRO	0	-0.020	-0.033	43.932	-0.098	-0.098	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.043	-0.020	45.201	0.009	0.009	0.000	0.000	0.000	0.000
197	H	198	GLU	-1	-0.872	-0.927	40.553	7.642	7.642	0.000	0.000	0.000	0.000
198	H	199	THR	0	-0.054	-0.036	39.016	-0.117	-0.117	0.000	0.000	0.000	0.000
199	H	200	VAL	0	0.039	0.031	37.090	0.223	0.223	0.000	0.000	0.000	0.000
200	H	201	THR	0	0.009	-0.006	35.470	-0.307	-0.307	0.000	0.000	0.000	0.000
201	H	203	ASN	0	0.032	-0.001	30.280	-0.029	-0.029	0.000	0.000	0.000	0.000
202	H	204	VAL	0	-0.012	-0.010	30.796	0.229	0.229	0.000	0.000	0.000	0.000
203	H	205	ALA	0	-0.011	0.000	27.766	-0.095	-0.095	0.000	0.000	0.000	0.000
204	H	206	HIS	0	0.017	-0.009	29.392	-0.004	-0.004	0.000	0.000	0.000	0.000
205	H	207	PRO	0	0.019	-0.004	25.399	-0.182	-0.182	0.000	0.000	0.000	0.000
206	H	208	ALA	0	0.023	0.028	27.980	-0.079	-0.079	0.000	0.000	0.000	0.000
207	H	209	SER	0	0.001	-0.008	30.012	-0.134	-0.134	0.000	0.000	0.000	0.000
208	H	210	SER	0	-0.036	-0.016	30.124	-0.099	-0.099	0.000	0.000	0.000	0.000
209	H	211	THR	0	-0.038	-0.007	31.146	-0.295	-0.295	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.994	0.989	27.301	-10.786	-10.786	0.000	0.000	0.000	0.000
211	H	213	VAL	0	-0.016	-0.011	32.766	-0.309	-0.309	0.000	0.000	0.000	0.000
212	H	214	ASP	-1	-0.819	-0.884	33.394	9.763	9.763	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.890	0.941	35.923	-7.838	-7.838	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.953	0.976	38.646	-7.373	-7.373	0.000	0.000	0.000	0.000
215	H	217	ILE	0	-0.021	-0.018	39.674	-0.172	-0.172	0.000	0.000	0.000	0.000
216	H	218	VAL	0	-0.024	0.003	42.374	-0.003	-0.003	0.000	0.000	0.000	0.000
217	H	219	PRO	0	0.028	0.020	45.945	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)