FMO DATABASE

FMODB ID: 52Z3Z

Calculation Name: 3HC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HC7

Chain ID: A

ChEMBL ID:

UniProt ID: O64205

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3381859.119706
FMO2-HF: Nuclear repulsion	3283814.144414
FMO2-HF: Total energy	-98044.975292
FMO2-MP2: Total energy	-98335.323913

3D Structure Molmil

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-32.114	-25.734	19.175	-11.761	-13.793	-0.059

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.023

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	A	4	PRO	0	0.061	0.041	3.860	1.506	3.494	0.007	-0.993	-1.002	0.005
4	A	5	TRP	0	0.020	0.008	5.366	0.574	0.574	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.001	0.005	7.990	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.010	0.012	10.303	0.042	0.042	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.002	0.006	14.519	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.000	0.005	18.119	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.055	0.030	21.583	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.043	0.035	24.690	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.035	-0.026	28.070	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.028	0.014	31.353	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.085	-0.029	26.739	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.018	-0.014	27.345	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.841	-0.915	25.126	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.040	-0.026	21.022	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.009	-0.010	19.193	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.041	0.050	22.465	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.053	-0.032	24.593	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.031	0.008	25.927	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.036	0.028	24.121	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.001	0.011	20.845	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.015	0.023	19.693	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.851	-0.943	19.972	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.006	-0.018	18.874	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.002	-0.006	15.744	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.795	0.869	16.321	0.022	0.022	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.768	-0.840	18.493	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.003	-0.001	14.141	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.022	0.023	13.077	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.800	-0.852	12.188	0.063	0.063	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.021	-0.005	9.449	0.053	0.053	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.012	-0.024	8.327	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.697	0.826	2.434	-5.727	-3.986	1.082	-1.209	-1.614	0.015
35	A	36	TRP	0	0.017	-0.010	9.215	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.025	-0.028	12.126	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.007	0.004	13.824	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.036	0.004	16.397	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.049	0.015	19.358	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.074	-0.066	22.046	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.005	-0.010	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.017	-0.023	26.356	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.008	0.030	28.288	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.006	-0.003	29.901	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.035	0.008	33.597	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.008	0.011	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.045	-0.003	36.906	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.025	0.006	32.672	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.054	0.041	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.002	0.004	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.050	-0.029	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.040	0.005	27.522	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.893	-0.955	26.628	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.854	0.927	26.266	0.060	0.060	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.056	0.031	23.462	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.012	-0.007	21.959	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.026	-0.013	21.495	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.823	-0.888	19.347	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.003	-0.005	16.345	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.019	-0.010	16.451	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.016	0.002	16.218	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.017	-0.031	14.354	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.026	0.014	12.014	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.771	-0.867	11.117	-0.331	-0.331	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.036	-0.021	11.449	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.809	0.908	8.364	0.129	0.129	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.036	-0.010	6.751	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.788	-0.872	7.616	-0.788	-0.788	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.036	-0.011	8.286	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.776	-0.866	1.903	-20.674	-21.042	9.169	-4.753	-4.048	-0.057
71	A	72	PRO	0	0.005	-0.003	4.495	-0.157	-0.115	-0.001	-0.017	-0.023	0.000
72	A	73	TYR	0	-0.007	-0.001	2.322	-0.081	1.856	1.317	-1.317	-1.937	0.001
73	A	74	ALA	0	-0.012	0.027	2.044	-6.352	-5.266	7.397	-4.000	-4.483	-0.027
74	A	75	ASP	-1	-0.777	-0.887	3.346	-1.810	-1.856	0.204	0.528	-0.686	0.004
75	A	76	PHE	0	-0.046	-0.038	5.845	0.548	0.548	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.044	0.032	9.126	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.025	-0.008	12.609	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.035	0.020	15.721	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.033	0.018	18.858	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.045	-0.042	22.295	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.055	0.024	25.889	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.025	0.008	28.454	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.055	0.016	24.701	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.053	-0.020	23.700	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.029	0.016	25.144	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.031	-0.001	22.040	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.027	-0.002	19.179	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.026	0.020	21.544	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.032	-0.053	24.238	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.025	-0.011	18.469	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.003	-0.002	18.516	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.809	0.890	20.884	0.080	0.080	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.034	-0.039	24.136	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.032	-0.024	20.336	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.042	-0.007	16.019	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.041	0.021	19.007	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.022	0.004	21.363	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.028	0.003	22.490	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.033	-0.008	23.094	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.016	0.010	21.878	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.861	0.903	18.789	0.177	0.177	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.005	-0.002	15.092	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.000	0.012	15.970	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.744	0.839	13.379	0.367	0.367	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.014	-0.014	10.836	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.016	0.015	12.240	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.006	-0.006	10.439	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.791	0.885	5.773	1.350	1.350	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.039	0.004	9.126	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.807	0.901	8.085	0.781	0.781	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.808	0.910	12.346	0.316	0.316	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.004	0.000	14.873	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.015	-0.001	17.761	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.014	-0.011	20.438	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.054	0.023	21.030	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.068	0.029	26.855	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.024	-0.036	26.219	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.011	0.005	29.123	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.067	0.007	27.580	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.804	0.895	28.628	0.055	0.055	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.003	-0.005	27.808	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.835	0.895	30.219	0.051	0.051	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.028	0.027	32.528	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.068	-0.028	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.036	0.020	29.028	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.007	0.010	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.046	0.014	28.369	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.744	-0.867	27.694	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.959	-0.984	27.005	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.010	-0.003	30.744	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.049	-0.029	33.250	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.021	-0.015	35.496	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.004	0.014	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.019	-0.020	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.011	-0.006	33.914	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.035	0.030	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.014	-0.008	35.714	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.892	-0.945	36.653	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.001	-0.010	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.037	-0.031	33.878	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.014	0.013	32.702	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.017	0.005	33.658	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.009	-0.009	31.578	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.806	-0.893	34.945	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.817	-0.876	30.276	-0.087	-0.087	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.861	0.931	30.273	0.059	0.059	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.017	-0.006	24.378	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.887	-0.957	27.127	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.020	-0.012	26.690	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.013	0.007	22.642	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.815	-0.895	22.664	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.081	-0.043	24.287	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.049	-0.019	19.366	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.005	0.002	16.980	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.047	-0.007	15.009	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.745	-0.848	15.863	-0.162	-0.162	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.009	-0.026	17.667	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.786	0.876	19.140	0.138	0.138	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.810	-0.909	22.518	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.008	0.006	22.551	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.046	0.013	27.681	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.768	0.865	31.258	0.043	0.043	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.791	-0.902	34.437	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.012	-0.007	37.815	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.864	-0.902	33.295	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.036	0.019	36.206	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.033	0.000	35.330	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.004	0.009	32.035	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.008	-0.023	33.758	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.002	0.022	36.577	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.852	0.919	38.594	0.030	0.030	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.822	-0.906	39.078	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.868	-0.927	41.213	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.829	-0.914	43.923	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.049	-0.012	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	HIS	0	-0.003	-0.015	41.551	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.881	-0.927	45.203	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.027	-0.027	46.380	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.780	-0.882	46.934	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.002	0.013	41.395	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.021	-0.003	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.025	0.005	43.200	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.009	0.007	41.713	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.749	0.858	38.179	0.044	0.044	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.029	0.000	39.048	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.033	-0.016	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.053	-0.027	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.872	0.909	35.658	0.048	0.048	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.034	0.003	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.046	-0.048	37.763	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.015	-0.003	38.829	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.027	0.014	41.598	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.014	-0.004	44.866	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.010	-0.002	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.011	0.014	43.980	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.884	0.917	38.381	0.052	0.052	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.698	-0.812	39.631	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.064	-0.015	41.490	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.033	0.006	42.994	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.009	-0.005	44.913	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.029	0.003	45.863	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.040	0.000	40.454	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.025	-0.009	45.911	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.070	-0.035	48.795	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.982	-0.982	45.397	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.049	-0.010	46.781	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.028	0.008	49.223	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.026	-0.019	49.743	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.763	0.863	52.148	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.011	-0.009	55.468	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.075	0.034	52.394	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.011	-0.013	53.161	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.810	-0.890	53.972	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.086	0.038	50.674	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.039	-0.027	49.279	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.007	-0.002	49.582	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.002	0.013	47.336	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.040	0.005	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.016	-0.011	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.047	0.022	45.867	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.011	0.006	41.521	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.006	-0.001	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.901	-0.935	41.636	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.030	-0.014	42.561	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.021	-0.017	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.047	-0.045	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.032	-0.022	39.179	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.020	-0.036	36.736	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.003	0.024	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.896	0.941	34.679	0.034	0.034	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.002	0.020	37.806	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.922	0.961	38.739	0.015	0.015	0.000	0.000	0.000	0.000
233	A	234	MET	0	-0.006	0.012	38.737	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.008	0.004	39.138	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.793	-0.891	35.230	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.839	0.890	35.627	0.016	0.016	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.037	0.029	37.178	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.064	0.038	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.058	0.042	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.082	-0.012	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.019	-0.064	28.672	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.038	-0.004	28.076	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.871	0.899	23.181	0.018	0.018	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.056	-0.012	23.280	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.078	0.036	22.512	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.008	0.002	20.953	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.042	-0.018	18.856	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.825	-0.941	17.794	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.054	-0.010	16.802	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.019	-0.006	13.994	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.800	0.863	13.299	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.086	-0.027	9.798	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)