FMO DATABASE

FMODB ID: LZRY9

Calculation Name: 3ESH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ESH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	OptH
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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4208049.482884
FMO2-HF: Nuclear repulsion	4096460.798494
FMO2-HF: Total energy	-111588.684391
FMO2-MP2: Total energy	-111915.961704

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:1:MET)

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

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.
-19.664	-10.68	14.841	-7.276	-16.548	-0.054

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.011

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	3	ILE	0	0.005	0.007	2.394	-1.551	0.885	1.800	-1.388	-2.848	-0.004
4	A	4	GLY	0	0.008	-0.017	5.235	-0.299	-0.236	-0.001	-0.004	-0.057	0.000
5	A	5	ASP	-1	-0.955	-0.978	8.667	0.508	0.508	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.058	-0.024	6.674	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.041	-0.002	3.960	-0.076	0.066	-0.001	-0.033	-0.108	0.000
8	A	8	ILE	0	-0.009	-0.013	2.300	-0.571	0.829	0.934	-0.650	-1.684	-0.001
9	A	9	HIS	0	0.019	0.004	2.100	-12.226	-10.420	4.997	-3.192	-3.611	-0.037
10	A	10	TYR	0	-0.022	-0.011	4.416	0.689	0.805	-0.001	-0.020	-0.094	0.000
11	A	11	LEU	0	0.014	0.006	7.511	0.259	0.259	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.051	0.029	11.015	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.030	0.005	14.035	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.048	0.025	16.474	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.010	-0.016	17.322	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.018	-0.002	19.635	0.046	0.046	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.850	0.930	21.914	0.238	0.238	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.002	0.017	23.539	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.856	-0.942	25.520	-0.201	-0.201	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.062	0.000	25.496	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.045	-0.019	26.557	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.019	0.012	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.041	0.026	20.420	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.024	-0.007	21.091	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.038	0.029	25.501	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.022	-0.014	28.561	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.021	0.013	25.275	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.041	0.013	28.590	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	1.004	0.979	29.315	0.151	0.151	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.061	-0.023	29.026	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.017	-0.008	27.203	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.080	0.070	24.452	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.080	-0.052	24.268	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.888	0.943	25.368	0.110	0.110	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.029	-0.008	20.542	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.052	0.024	16.644	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.007	0.015	21.279	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.014	0.002	23.342	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.000	0.008	26.146	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.934	-0.989	28.676	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.863	0.938	31.027	0.157	0.157	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.021	-0.014	29.878	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.028	0.020	26.890	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.014	0.010	20.835	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.020	-0.015	18.875	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	-0.003	18.071	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.019	0.020	14.371	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.009	-0.014	16.087	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.040	-0.009	11.081	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.036	-0.001	11.427	-0.182	-0.182	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.021	0.006	6.800	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.003	0.005	7.493	0.294	0.294	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.001	-0.015	6.791	-0.780	-0.780	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.030	-0.016	7.665	0.304	0.304	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.002	0.001	9.055	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.016	-0.011	11.760	0.060	0.060	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.073	-0.039	14.090	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.032	0.027	15.190	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.040	0.032	12.226	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.008	-0.018	11.877	0.106	0.106	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.018	0.008	11.494	-0.226	-0.226	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.049	-0.026	10.680	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.742	-0.862	13.497	-0.743	-0.743	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.026	-0.016	15.577	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.011	0.024	17.186	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.059	-0.026	18.105	0.044	0.044	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.004	20.687	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.057	-0.048	21.918	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.015	0.011	24.932	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.789	0.905	25.678	0.321	0.321	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.004	-0.006	25.499	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.002	0.001	28.977	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.772	-0.906	31.272	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.833	0.919	33.069	0.151	0.151	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.033	0.020	29.909	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.103	0.066	26.932	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.948	0.973	28.696	0.147	0.147	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.119	-0.076	30.706	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.035	0.015	26.173	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.004	0.011	25.733	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.010	0.014	23.218	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.917	-0.945	22.640	-0.236	-0.236	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.909	-0.958	18.903	-0.325	-0.325	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.889	-0.950	21.863	-0.280	-0.280	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.035	-0.012	18.653	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.012	0.016	16.794	0.096	0.096	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.019	0.007	14.559	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.006	-0.001	15.344	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.007	-0.016	16.483	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.807	-0.919	11.893	-0.644	-0.644	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.012	11.716	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.037	0.033	12.861	0.048	0.048	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.088	-0.028	11.165	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.005	-0.004	5.939	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.134	-0.075	10.885	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.002	0.014	10.878	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.010	0.000	14.936	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.013	0.022	17.684	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.852	0.909	18.596	0.229	0.229	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.789	-0.901	16.484	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.051	-0.015	13.981	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.798	-0.905	16.465	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.039	-0.020	16.555	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.023	0.021	16.182	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.053	-0.048	13.977	0.077	0.077	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.041	0.035	16.502	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.043	0.010	15.493	0.068	0.068	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.801	0.860	18.350	0.637	0.637	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.020	0.025	21.426	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.026	0.028	23.098	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.042	-0.002	23.231	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.852	-0.932	20.649	-0.501	-0.501	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.766	0.883	17.233	0.626	0.626	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.066	0.026	19.537	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.021	0.008	22.264	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.014	-0.009	20.856	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	-0.001	20.579	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.027	0.011	22.809	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.821	-0.899	25.800	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.010	-0.039	27.344	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.041	-0.018	30.959	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.034	-0.028	30.153	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.039	0.042	28.155	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.043	-0.040	25.728	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.028	0.030	20.472	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.001	-0.025	16.507	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.862	-0.933	21.313	-0.220	-0.220	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.090	-0.056	22.153	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.002	0.022	19.569	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.011	-0.001	21.236	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.067	-0.036	20.833	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.002	0.003	19.921	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.004	-0.004	21.037	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.016	0.055	23.327	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.009	-0.032	24.597	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.864	-0.949	28.365	-0.251	-0.251	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.774	-0.840	24.034	-0.390	-0.390	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.026	0.005	27.179	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.015	-0.003	28.718	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.853	-0.915	30.260	-0.251	-0.251	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.057	-0.025	28.185	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.039	-0.029	30.258	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.069	-0.022	33.340	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.011	0.037	32.814	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.069	0.048	33.844	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.061	-0.074	36.253	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.823	0.922	30.092	0.253	0.253	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.004	-0.015	30.925	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.988	1.004	31.527	0.166	0.166	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.087	-0.052	32.180	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.001	0.016	26.909	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.021	-0.023	26.547	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.059	-0.053	27.889	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.834	-0.934	30.586	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.800	0.892	30.341	0.228	0.228	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.017	0.009	26.627	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.908	0.992	27.818	0.202	0.202	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.045	0.005	29.497	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.846	-0.899	28.786	-0.218	-0.218	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.041	-0.010	24.858	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.133	-0.067	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.047	-0.028	29.104	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.842	0.921	25.446	0.266	0.266	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.014	0.016	25.422	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.016	-0.002	24.361	0.025	0.025	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.012	-0.010	25.058	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.019	-0.005	21.025	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.904	-0.947	25.700	-0.241	-0.241	0.000	0.000	0.000	0.000
169	A	169	LYS	1	1.003	0.996	24.094	0.276	0.276	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.001	-0.016	21.073	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.012	-0.007	20.220	0.039	0.039	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.872	-0.938	17.123	-0.463	-0.463	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.061	-0.013	16.837	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.038	0.031	14.652	0.051	0.051	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.003	-0.017	16.208	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.032	0.026	13.050	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.025	0.002	11.100	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.936	0.969	13.469	0.554	0.554	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.002	0.012	15.000	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.046	-0.045	17.240	0.104	0.104	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.088	-0.050	19.289	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.010	-0.009	19.752	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.006	0.017	21.884	0.036	0.036	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.028	-0.007	23.176	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	185	HIS	1	0.816	0.917	22.204	0.457	0.457	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.010	-0.036	24.203	0.021	0.021	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.022	0.025	25.614	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.056	0.023	25.671	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.001	-0.010	17.822	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.010	0.011	17.736	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.063	-0.014	14.850	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.032	0.003	11.720	0.069	0.069	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.061	-0.024	10.481	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.036	0.006	6.479	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.933	-0.973	8.390	-0.685	-0.685	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.030	0.032	9.010	0.134	0.134	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.014	-0.014	9.379	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.023	-0.017	10.700	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.865	-0.904	5.298	0.430	0.430	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.898	0.943	6.500	0.416	0.416	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.010	0.011	4.262	-0.524	-0.422	-0.001	-0.011	-0.090	0.000
202	A	202	VAL	0	-0.023	-0.012	6.287	0.391	0.391	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.007	0.014	8.664	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.007	-0.016	10.616	0.153	0.153	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.092	0.044	13.687	0.115	0.115	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.849	-0.943	15.644	-0.618	-0.618	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.043	-0.008	17.055	0.069	0.069	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.088	-0.066	12.621	0.042	0.042	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.006	0.010	14.376	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.000	-0.005	14.211	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.008	-0.013	11.602	0.070	0.070	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.000	0.009	14.227	0.060	0.060	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.063	-0.038	17.062	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.931	0.995	15.101	0.324	0.324	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.012	0.010	17.162	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.095	0.028	20.716	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.006	-0.020	21.893	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.063	-0.027	21.805	0.017	0.017	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.036	-0.010	21.895	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.014	-0.019	22.202	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.021	-0.036	24.824	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.022	-0.028	24.748	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.799	-0.839	23.868	-0.392	-0.392	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.833	-0.903	26.689	-0.259	-0.259	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.045	-0.024	28.154	0.029	0.029	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.066	0.026	26.893	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.015	-0.018	26.994	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.022	-0.005	24.888	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.003	-0.045	23.111	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.019	0.003	22.534	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.957	0.998	23.608	0.241	0.241	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.862	-0.953	20.558	-0.387	-0.387	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.841	0.932	18.518	0.404	0.404	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.986	-0.998	19.394	-0.238	-0.238	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.891	0.955	20.704	0.389	0.389	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.083	-0.025	16.277	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.036	0.020	14.612	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.028	0.011	15.041	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	0.017	15.274	0.044	0.044	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.033	-0.009	11.469	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.004	0.007	11.516	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.027	0.044	12.980	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.105	-0.070	12.479	0.039	0.039	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.002	9.335	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.011	-0.002	7.566	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.052	-0.022	2.849	-3.206	-1.003	2.402	-0.854	-3.752	-0.009
247	A	247	PHE	0	-0.024	-0.033	5.157	-0.023	0.010	-0.001	-0.001	-0.030	0.000
248	A	248	LEU	0	0.025	0.010	3.596	-0.516	-0.237	0.006	-0.043	-0.243	0.000
249	A	249	PHE	0	-0.031	-0.018	7.219	0.437	0.437	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.006	-0.023	9.619	-0.176	-0.176	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.011	-0.012	12.367	0.065	0.065	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.798	-0.889	11.668	-0.557	-0.557	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.907	-0.970	12.583	-0.458	-0.458	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.017	0.015	13.396	0.057	0.057	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.007	-0.002	9.003	0.053	0.053	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.019	0.021	2.356	-1.089	-0.252	0.860	-0.384	-1.313	0.000
257	A	257	ALA	0	-0.011	-0.025	3.880	-0.725	-0.484	0.005	-0.052	-0.194	0.000
258	A	258	VAL	0	-0.053	-0.001	5.774	0.613	0.613	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.877	0.948	5.461	0.446	0.446	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.048	-0.041	7.645	0.158	0.158	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.013	0.008	11.431	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.988	-1.008	13.594	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.892	-0.913	15.674	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.014	-0.007	16.534	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-1.007	-1.013	17.490	-0.150	-0.150	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.014	-0.017	16.532	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.025	0.068	9.683	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.900	-0.948	12.008	0.138	0.138	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.010	-0.012	7.207	0.098	0.098	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.041	-0.027	7.890	-0.351	-0.351	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.050	-0.020	2.234	0.001	-0.673	3.842	-0.644	-2.524	-0.003
272	A	272	LEU	0	0.025	-0.005	6.296	-0.493	-0.493	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.860	0.943	7.605	1.104	1.104	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.891	-0.955	9.141	0.134	0.134	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.050	-0.017	10.944	-0.098	-0.098	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.029	-0.016	12.760	0.094	0.094	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.016	0.017	15.567	-0.026	-0.026	0.000	0.000	0.000	0.000

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