FMO DATABASE

FMODB ID: LZ1K9

Calculation Name: 5XW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A8

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3246187.764847
FMO2-HF: Nuclear repulsion	3147454.543559
FMO2-HF: Total energy	-98733.221288
FMO2-MP2: Total energy	-99024.880699

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(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.
-4.429	-0.814	1.849	-1.594	-3.87	0.002

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 : 0.003 / q_NPA : -0.009

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	VAL	0	-0.001	0.001	2.322	-2.438	-0.076	1.202	-1.016	-2.548	-0.002
4	A	4	TYR	0	0.056	0.033	4.508	0.361	0.470	-0.001	-0.012	-0.096	0.000
5	A	5	ARG	1	0.810	0.890	3.169	-2.340	-1.196	0.648	-0.566	-1.226	0.004
6	A	6	GLY	0	0.041	0.011	8.716	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	0.001	11.699	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.057	0.037	12.936	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.873	-0.943	9.781	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.055	-0.020	12.169	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.048	0.006	15.135	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.000	-0.003	18.111	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.031	-0.036	15.969	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.029	-0.013	17.664	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.013	0.003	19.227	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.002	0.002	20.939	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.024	0.000	23.320	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.784	-0.860	25.910	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.068	-0.033	28.908	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.003	-0.010	30.932	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.878	0.954	30.238	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.014	-0.023	35.454	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.016	-0.007	38.480	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.018	0.015	36.530	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.002	0.004	40.741	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.866	-0.936	40.690	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.001	-0.014	38.322	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.048	0.002	38.186	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.796	0.875	28.778	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.016	0.003	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.003	0.004	27.706	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.014	0.007	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.821	0.897	21.605	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.001	-0.003	23.811	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.681	-0.810	23.853	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	0.003	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.024	19.292	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.076	-0.028	19.924	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.006	-0.001	17.752	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.028	-0.009	20.417	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.015	-0.003	23.542	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.042	-0.027	25.189	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.030	0.007	25.365	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.906	0.957	26.145	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.700	-0.842	22.259	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.731	0.799	21.976	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.029	-0.005	24.401	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.000	26.365	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.843	0.915	16.633	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.774	-0.861	23.496	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.075	-0.026	25.753	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.004	0.002	23.569	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.744	-0.859	19.756	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.828	-0.897	24.123	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.011	-0.003	27.407	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.007	0.005	22.913	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.922	-0.954	24.653	0.037	0.037	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.770	0.862	26.814	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.007	0.013	29.261	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.081	-0.042	30.683	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.038	-0.013	27.811	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.030	-0.024	26.726	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.736	-0.871	20.633	0.025	0.025	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.034	0.005	23.911	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.004	0.002	25.405	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.077	-0.051	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.007	0.004	27.532	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.005	-0.007	30.750	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.755	-0.878	30.832	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.011	-0.006	34.062	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.030	0.013	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.024	0.010	31.294	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	0.008	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.086	-0.054	32.214	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.019	-0.023	28.278	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.025	0.020	26.639	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.025	-0.031	21.445	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	-0.005	21.981	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.006	0.022	22.590	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.001	0.003	23.799	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.022	-0.010	18.065	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.048	0.016	19.162	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.019	-0.012	20.928	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.003	0.001	18.542	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.089	-0.045	16.206	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.743	0.841	17.882	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.886	-0.941	19.662	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.071	-0.015	21.730	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.918	0.948	25.004	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.042	0.015	26.041	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.051	-0.036	28.770	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.001	0.004	31.304	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.026	0.005	33.821	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.014	-0.003	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.022	0.005	39.232	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.748	-0.859	41.770	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.794	0.875	41.937	0.029	0.029	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.032	-0.013	38.266	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.010	0.003	36.484	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.037	0.035	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.761	-0.888	34.069	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.869	0.928	28.609	0.055	0.055	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.017	-0.013	31.884	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.958	-0.982	32.327	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.003	26.038	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.017	-0.002	27.474	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.910	0.958	28.076	0.051	0.051	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.031	-0.010	26.331	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.055	-0.026	22.516	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.000	0.009	24.145	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.014	0.005	25.979	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.037	-0.018	28.445	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.003	0.002	31.890	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.035	-0.016	34.556	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.024	-0.025	38.134	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.013	0.010	41.205	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.012	-0.011	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.024	0.005	46.007	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.855	-0.930	47.045	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.033	-0.020	48.324	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.015	0.027	45.468	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.014	0.007	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.000	-0.011	43.390	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.006	45.858	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.002	0.007	40.315	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.039	0.000	41.203	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.064	-0.013	42.238	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.867	0.927	41.261	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.062	0.014	38.321	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.791	0.880	39.661	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.868	-0.914	41.998	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.048	0.022	37.607	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.034	-0.018	36.611	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.103	-0.053	38.601	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.880	-0.933	40.148	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.053	-0.019	34.022	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.003	0.005	34.514	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.016	-0.003	28.418	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.035	0.027	31.477	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.070	0.030	31.067	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.022	-0.020	33.708	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.032	0.009	32.802	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.045	0.006	35.098	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.028	-0.016	36.708	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.010	-0.001	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.016	-0.016	33.318	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.007	-0.002	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.849	-0.907	33.310	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.004	-0.014	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.022	0.021	30.826	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.043	0.023	31.984	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.824	0.891	29.341	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.044	0.036	27.116	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.013	0.000	26.411	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.057	-0.013	27.467	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.830	0.892	24.797	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.037	-0.014	22.019	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.013	0.015	23.267	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.048	0.019	25.260	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.032	-0.022	22.795	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.743	-0.829	19.877	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.002	-0.003	22.279	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.041	0.026	25.269	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.046	-0.019	19.467	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.009	-0.010	21.155	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.006	0.003	22.081	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.047	-0.021	22.568	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.006	-0.003	25.503	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.926	-0.956	28.606	0.063	0.063	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.040	-0.027	28.368	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.012	0.021	32.458	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.004	-0.002	35.580	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.006	-0.003	31.126	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.027	0.015	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.002	0.014	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.037	0.026	34.944	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.059	0.011	36.328	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.016	0.006	37.992	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.009	-0.020	36.332	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.039	-0.015	33.910	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.008	0.022	33.564	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.004	-0.033	29.941	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.034	0.021	32.521	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.026	-0.003	33.562	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.036	0.033	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.006	-0.029	29.139	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.024	0.020	31.363	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.021	-0.010	34.109	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.067	0.034	25.711	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.007	-0.007	29.357	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.780	0.882	32.402	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.932	-0.972	32.981	0.033	0.033	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.795	0.915	27.752	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.007	-0.028	32.378	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.034	0.034	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.873	-0.938	38.857	0.030	0.030	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.080	-0.024	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.794	0.871	37.381	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.053	-0.044	36.176	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.017	0.002	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.037	-0.013	38.595	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.020	-0.016	38.543	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.861	-0.917	40.208	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.004	0.003	41.336	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.855	-0.953	43.715	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.055	-0.009	45.819	0.000	0.000	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.005	-0.004	41.349	0.000	0.000	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.841	-0.895	41.025	0.018	0.018	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.831	-0.908	43.117	0.010	0.010	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.037	-0.012	43.341	0.000	0.000	0.000	0.000	0.000	0.000
211	A	240	HIS	0	-0.025	-0.020	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	THR	0	0.015	-0.010	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	242	ILE	0	-0.094	-0.042	42.115	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.048	0.037	45.051	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.839	-0.935	43.117	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	245	ARG	1	0.890	0.946	43.990	0.011	0.011	0.000	0.000	0.000	0.000
217	A	246	ASN	0	-0.018	-0.024	44.561	0.000	0.000	0.000	0.000	0.000	0.000
218	A	247	ALA	0	0.041	0.036	40.134	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	PHE	0	0.004	-0.009	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.061	-0.028	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.902	0.923	38.768	0.003	0.003	0.000	0.000	0.000	0.000
222	A	251	VAL	0	0.011	0.017	35.980	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.906	0.953	36.755	0.019	0.019	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.856	-0.911	38.549	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.009	0.003	33.143	0.001	0.001	0.000	0.000	0.000	0.000
226	A	255	ALA	0	-0.007	0.007	33.702	0.000	0.000	0.000	0.000	0.000	0.000
227	A	256	GLN	0	-0.065	-0.037	34.498	0.000	0.000	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.811	0.903	36.128	0.003	0.003	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.772	-0.894	30.986	0.010	0.010	0.000	0.000	0.000	0.000
230	A	259	GLY	0	0.000	0.020	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	260	LEU	0	-0.031	-0.013	27.582	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.001	-0.002	29.570	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.032	-0.004	29.732	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	263	GLY	0	0.039	0.023	31.869	0.000	0.000	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.018	-0.008	34.231	0.003	0.003	0.000	0.000	0.000	0.000
236	A	265	SER	0	-0.017	-0.029	34.263	0.004	0.004	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.013	-0.042	31.944	0.004	0.004	0.000	0.000	0.000	0.000
238	A	267	GLY	0	-0.007	0.008	34.123	0.003	0.003	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.000	-0.012	37.249	0.003	0.003	0.000	0.000	0.000	0.000
240	A	269	ALA	0	0.019	0.011	34.993	0.003	0.003	0.000	0.000	0.000	0.000
241	A	270	PHE	0	0.036	0.019	35.185	0.003	0.003	0.000	0.000	0.000	0.000
242	A	271	HIS	0	0.032	0.026	37.057	0.001	0.001	0.000	0.000	0.000	0.000
243	A	272	ALA	0	0.024	0.010	39.610	0.002	0.002	0.000	0.000	0.000	0.000
244	A	273	SER	0	-0.007	-0.026	36.422	0.003	0.003	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.029	-0.010	38.622	0.003	0.003	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.007	0.007	40.962	0.001	0.001	0.000	0.000	0.000	0.000
247	A	276	GLU	-1	-0.764	-0.849	40.183	0.013	0.013	0.000	0.000	0.000	0.000
248	A	277	ALA	0	0.010	-0.009	39.427	0.002	0.002	0.000	0.000	0.000	0.000
249	A	278	GLU	-1	-0.970	-0.994	41.293	0.006	0.006	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.755	0.882	44.635	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	280	ALA	0	-0.019	0.013	40.973	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	ALA	0	-0.008	-0.002	42.294	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	282	PRO	0	-0.024	-0.011	40.938	0.001	0.001	0.000	0.000	0.000	0.000
254	A	283	GLY	0	-0.021	0.000	37.620	0.001	0.001	0.000	0.000	0.000	0.000
255	A	284	THR	0	-0.060	-0.038	37.466	0.001	0.001	0.000	0.000	0.000	0.000
256	A	285	ASN	0	0.000	-0.006	30.867	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	286	ILE	0	-0.007	-0.007	34.305	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	VAL	0	0.004	0.004	29.332	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.015	-0.014	31.437	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	289	ILE	0	-0.037	-0.024	28.454	0.001	0.001	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.008	-0.011	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	291	PRO	0	-0.012	-0.015	28.312	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.738	-0.833	29.042	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.053	0.036	27.717	0.001	0.001	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.074	-0.038	29.763	-0.001	-0.001	0.000	0.000	0.000	0.000

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