FMO DATABASE

FMODB ID: R8R18

Calculation Name: 3MK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MK4

Chain ID: A

ChEMBL ID:

UniProt ID: P40855

Base Structure: X-ray

Registration Date: 2023-09-24

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4077789.294985
FMO2-HF: Nuclear repulsion	3961392.32974
FMO2-HF: Total energy	-116396.965245
FMO2-MP2: Total energy	-116733.144524

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:40:GLY)

Summations of interaction energy for fragment #1(A:40:GLY)

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.
-4.091	-0.41	2.296	-2.694	-3.284	-0.014

Interaction energy analysis for fragmet #1(A:40:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.029

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	42	GLU	-1	-0.896	-0.951	2.437	-5.961	-3.470	2.055	-2.241	-2.306	-0.015
4	A	43	ARG	1	0.830	0.908	2.674	1.867	2.800	0.242	-0.396	-0.779	0.001
5	A	44	GLU	-1	-0.852	-0.914	4.318	-1.398	-1.141	-0.001	-0.057	-0.199	0.000
6	A	45	ALA	0	0.014	0.002	6.179	1.069	1.069	0.000	0.000	0.000	0.000
7	A	46	ALA	0	-0.022	-0.010	7.749	0.550	0.550	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.848	-0.925	7.315	-1.304	-1.304	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.016	0.016	10.001	0.314	0.314	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.021	-0.013	12.055	0.231	0.231	0.000	0.000	0.000	0.000
11	A	50	ALA	0	-0.051	-0.023	12.908	0.153	0.153	0.000	0.000	0.000	0.000
12	A	51	GLN	0	-0.005	0.004	14.149	0.087	0.087	0.000	0.000	0.000	0.000
13	A	52	ALA	0	0.065	0.025	15.957	0.091	0.091	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.907	0.943	16.492	0.573	0.573	0.000	0.000	0.000	0.000
15	A	54	ARG	1	0.827	0.898	15.957	0.490	0.490	0.000	0.000	0.000	0.000
16	A	55	GLN	0	-0.006	-0.004	20.100	0.034	0.034	0.000	0.000	0.000	0.000
17	A	56	TYR	0	-0.007	-0.001	21.895	0.039	0.039	0.000	0.000	0.000	0.000
18	A	57	HIS	0	0.011	-0.003	23.412	0.040	0.040	0.000	0.000	0.000	0.000
19	A	58	PHE	0	0.015	0.029	24.340	0.024	0.024	0.000	0.000	0.000	0.000
20	A	59	GLU	-1	-0.799	-0.886	24.965	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	60	SER	0	-0.044	-0.027	27.785	0.020	0.020	0.000	0.000	0.000	0.000
22	A	61	ASN	0	-0.056	-0.035	29.299	0.024	0.024	0.000	0.000	0.000	0.000
23	A	62	GLN	0	0.078	0.031	28.952	0.021	0.021	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.813	0.892	27.865	0.242	0.242	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.007	-0.012	33.715	0.012	0.012	0.000	0.000	0.000	0.000
26	A	65	CYM	-1	-0.743	-0.789	34.343	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	66	ASN	0	0.053	0.020	35.266	0.008	0.008	0.000	0.000	0.000	0.000
28	A	67	MET	0	-0.038	-0.015	37.095	0.009	0.009	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.009	-0.007	38.634	0.008	0.008	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.046	0.018	38.990	0.007	0.007	0.000	0.000	0.000	0.000
31	A	70	LEU	0	-0.047	-0.027	41.065	0.006	0.006	0.000	0.000	0.000	0.000
32	A	71	SER	0	-0.087	-0.043	43.672	0.005	0.005	0.000	0.000	0.000	0.000
33	A	72	MET	0	0.034	0.021	43.139	0.004	0.004	0.000	0.000	0.000	0.000
34	A	73	LEU	0	-0.007	0.015	45.590	0.004	0.004	0.000	0.000	0.000	0.000
35	A	74	PRO	0	-0.020	-0.010	47.827	0.004	0.004	0.000	0.000	0.000	0.000
36	A	75	THR	0	0.043	0.026	50.038	0.002	0.002	0.000	0.000	0.000	0.000
37	A	76	LEU	0	0.026	0.023	47.231	0.003	0.003	0.000	0.000	0.000	0.000
38	A	77	ARG	1	0.769	0.842	50.734	0.069	0.069	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.912	-0.955	53.175	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	79	ALA	0	0.041	0.028	53.518	0.003	0.003	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.011	-0.010	51.411	0.003	0.003	0.000	0.000	0.000	0.000
42	A	81	MET	0	-0.065	-0.033	55.744	0.002	0.002	0.000	0.000	0.000	0.000
43	A	82	GLN	0	-0.110	-0.062	58.186	0.004	0.004	0.000	0.000	0.000	0.000
44	A	83	GLN	0	0.031	0.033	55.444	0.003	0.003	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.031	-0.003	56.892	0.002	0.002	0.000	0.000	0.000	0.000
46	A	85	ASN	0	0.091	0.075	60.687	0.000	0.000	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.024	-0.021	62.043	0.002	0.002	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.753	-0.844	62.695	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	88	SER	0	0.027	0.004	66.104	0.001	0.001	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.005	0.009	66.575	0.001	0.001	0.000	0.000	0.000	0.000
51	A	90	THR	0	-0.042	-0.043	67.221	0.001	0.001	0.000	0.000	0.000	0.000
52	A	91	ALA	0	-0.034	-0.018	69.801	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	LEU	0	0.031	0.015	72.047	0.001	0.001	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.032	-0.017	71.061	0.001	0.001	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.865	0.947	69.898	0.034	0.034	0.000	0.000	0.000	0.000
56	A	95	ASN	0	-0.015	-0.016	75.683	0.000	0.000	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.876	0.955	78.450	0.023	0.023	0.000	0.000	0.000	0.000
58	A	97	PRO	0	0.033	0.037	76.840	0.001	0.001	0.000	0.000	0.000	0.000
59	A	98	SER	0	0.015	-0.005	79.985	0.001	0.001	0.000	0.000	0.000	0.000
60	A	99	ASN	0	-0.008	-0.034	76.479	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	100	LYS	1	0.994	0.997	76.480	0.024	0.024	0.000	0.000	0.000	0.000
62	A	101	LEU	0	0.002	-0.009	74.924	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.808	-0.888	73.268	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	103	ILE	0	0.006	0.014	71.553	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	104	TRP	0	-0.040	-0.027	68.173	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	105	GLU	-1	-0.854	-0.915	68.888	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.792	-0.908	66.370	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	107	LEU	0	-0.017	-0.006	65.547	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	108	LYS	1	0.757	0.877	64.347	0.025	0.025	0.000	0.000	0.000	0.000
70	A	109	ILE	0	0.001	0.013	62.119	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.007	0.016	61.060	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	111	SER	0	-0.035	-0.029	59.959	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.037	0.000	57.952	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.004	-0.003	56.496	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.787	0.856	55.400	0.043	0.043	0.000	0.000	0.000	0.000
76	A	115	SER	0	-0.019	-0.041	53.921	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	116	THR	0	-0.014	-0.010	52.044	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	117	VAL	0	0.022	0.000	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	118	ALA	0	0.005	0.033	49.928	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	119	VAL	0	0.031	0.031	46.258	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	120	TYR	0	-0.004	-0.047	45.941	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	121	SER	0	0.036	-0.013	45.243	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	122	THR	0	-0.009	-0.010	43.680	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	123	CYS	0	-0.094	-0.034	41.548	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	124	MET	0	-0.036	-0.023	40.565	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.018	0.013	41.023	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	126	VAL	0	0.001	-0.004	36.945	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	127	VAL	0	-0.004	-0.012	35.146	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.018	0.021	36.182	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	129	LEU	0	0.008	0.006	37.273	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	130	ARG	1	0.732	0.804	32.432	0.136	0.136	0.000	0.000	0.000	0.000
92	A	131	VAL	0	0.017	0.023	32.375	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	132	GLN	0	0.035	0.008	32.975	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.036	0.010	33.551	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	134	ASN	0	-0.058	-0.032	28.795	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	135	ILE	0	0.045	0.041	28.933	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.030	-0.013	30.089	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	137	GLY	0	0.033	0.010	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.011	0.013	26.054	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	139	TYR	0	-0.022	-0.050	26.315	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	140	ILE	0	-0.010	-0.002	28.364	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	141	TYR	0	-0.043	-0.008	19.338	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.021	-0.015	22.556	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.789	-0.890	25.067	-0.135	-0.135	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.135	-0.053	24.831	0.004	0.004	0.000	0.000	0.000	0.000
106	A	145	ALA	0	-0.020	-0.002	23.192	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	146	ALA	0	-0.009	0.002	20.935	0.013	0.013	0.000	0.000	0.000	0.000
108	A	147	VAL	0	0.061	-0.011	22.738	0.000	0.000	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.047	-0.004	20.223	0.016	0.016	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.872	0.932	21.261	0.129	0.129	0.000	0.000	0.000	0.000
111	A	150	ASN	0	0.022	-0.008	23.711	0.024	0.024	0.000	0.000	0.000	0.000
112	A	151	GLY	0	0.011	0.003	26.027	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	152	THR	0	-0.081	-0.031	28.307	0.008	0.008	0.000	0.000	0.000	0.000
114	A	153	THR	0	0.017	0.014	31.514	0.002	0.002	0.000	0.000	0.000	0.000
115	A	154	ILE	0	-0.034	-0.002	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	155	LEU	0	0.001	-0.005	28.837	0.010	0.010	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.007	0.004	32.224	0.008	0.008	0.000	0.000	0.000	0.000
118	A	157	PRO	0	-0.015	0.010	34.061	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	158	PRO	0	0.035	-0.006	36.533	0.003	0.003	0.000	0.000	0.000	0.000
120	A	159	ASP	-1	-0.797	-0.862	38.783	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.043	0.025	36.783	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.050	-0.036	34.607	0.001	0.001	0.000	0.000	0.000	0.000
123	A	162	GLN	0	-0.007	-0.001	37.907	0.003	0.003	0.000	0.000	0.000	0.000
124	A	163	GLN	0	-0.002	-0.005	41.493	0.000	0.000	0.000	0.000	0.000	0.000
125	A	164	TYR	0	0.015	0.008	35.625	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.011	0.013	36.804	0.002	0.002	0.000	0.000	0.000	0.000
127	A	166	SER	0	-0.063	-0.036	40.491	0.003	0.003	0.000	0.000	0.000	0.000
128	A	167	SER	0	0.002	-0.026	41.548	0.003	0.003	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.017	-0.005	41.757	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	GLN	0	0.005	-0.007	43.950	0.003	0.003	0.000	0.000	0.000	0.000
131	A	170	HIS	0	0.026	0.020	46.225	0.002	0.002	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.009	-0.003	43.601	0.002	0.002	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.085	-0.056	47.008	0.001	0.001	0.000	0.000	0.000	0.000
134	A	173	GLY	0	0.027	0.024	49.966	0.002	0.002	0.000	0.000	0.000	0.000
135	A	174	ASP	-1	-0.907	-0.950	52.073	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	175	GLY	0	0.052	0.033	49.580	0.002	0.002	0.000	0.000	0.000	0.000
137	A	176	LEU	0	-0.021	-0.010	50.210	0.001	0.001	0.000	0.000	0.000	0.000
138	A	177	THR	0	0.014	-0.018	51.835	0.001	0.001	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.876	-0.899	52.309	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	179	LEU	0	-0.017	0.001	48.723	0.002	0.002	0.000	0.000	0.000	0.000
141	A	180	ILE	0	-0.022	-0.019	52.454	0.001	0.001	0.000	0.000	0.000	0.000
142	A	181	THR	0	-0.041	-0.024	55.562	0.002	0.002	0.000	0.000	0.000	0.000
143	A	182	VAL	0	-0.024	-0.011	53.008	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	ILE	0	0.020	0.012	51.159	0.001	0.001	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.899	0.964	55.555	0.035	0.035	0.000	0.000	0.000	0.000
146	A	185	GLN	0	-0.043	-0.029	57.901	0.003	0.003	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.016	0.004	55.902	0.002	0.002	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.016	-0.004	57.429	0.001	0.001	0.000	0.000	0.000	0.000
149	A	188	GLN	0	-0.050	-0.022	59.702	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.927	0.963	58.846	0.029	0.029	0.000	0.000	0.000	0.000
151	A	190	VAL	0	-0.029	-0.001	57.864	0.001	0.001	0.000	0.000	0.000	0.000
152	A	191	LEU	0	0.000	-0.016	60.819	0.001	0.001	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.008	0.018	63.819	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	SER	0	-0.014	-0.015	66.677	0.000	0.000	0.000	0.000	0.000	0.000
155	A	194	VAL	0	-0.021	0.016	64.516	0.001	0.001	0.000	0.000	0.000	0.000
156	A	195	SER	0	0.025	0.012	67.885	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.087	0.033	68.748	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.913	0.946	70.248	0.021	0.021	0.000	0.000	0.000	0.000
159	A	198	HIS	0	0.002	0.008	66.543	0.001	0.001	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.015	-0.010	67.599	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	200	LEU	0	0.008	0.021	62.189	0.001	0.001	0.000	0.000	0.000	0.000
162	A	201	SER	0	0.015	-0.039	60.948	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	202	LEU	0	0.020	0.009	54.951	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	LEU	0	0.057	0.033	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.853	-0.893	57.065	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	205	LEU	0	-0.027	-0.019	56.729	0.000	0.000	0.000	0.000	0.000	0.000
167	A	206	GLU	-1	-0.885	-0.942	51.002	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	207	GLN	0	-0.033	-0.026	53.917	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.788	0.869	55.741	0.028	0.028	0.000	0.000	0.000	0.000
170	A	209	LEU	0	0.031	0.011	52.651	0.000	0.000	0.000	0.000	0.000	0.000
171	A	210	LYS	1	0.931	0.972	49.826	0.033	0.033	0.000	0.000	0.000	0.000
172	A	211	GLU	-1	-0.806	-0.889	52.485	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.013	-0.014	53.814	0.001	0.001	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.834	0.879	44.244	0.052	0.052	0.000	0.000	0.000	0.000
175	A	214	ASN	0	-0.024	-0.007	49.786	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.065	-0.027	51.539	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	VAL	0	-0.009	-0.001	49.736	0.001	0.001	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.756	-0.831	45.591	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	218	GLN	0	-0.057	-0.019	47.399	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	HIS	0	-0.026	0.005	50.023	0.003	0.003	0.000	0.000	0.000	0.000
181	A	233	LEU	0	0.061	0.034	40.289	0.001	0.001	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.055	-0.056	43.392	0.000	0.000	0.000	0.000	0.000	0.000
183	A	235	SER	0	0.004	-0.026	41.490	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	236	HIS	1	0.831	0.884	43.123	0.042	0.042	0.000	0.000	0.000	0.000
185	A	237	TYR	0	-0.009	-0.011	46.509	0.001	0.001	0.000	0.000	0.000	0.000
186	A	238	MET	0	-0.085	-0.025	40.225	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	MET	0	-0.006	-0.002	40.862	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	240	PRO	0	0.012	0.027	44.244	0.003	0.003	0.000	0.000	0.000	0.000
189	A	241	ASP	-1	-0.786	-0.888	45.458	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	242	GLU	-1	-0.881	-0.920	42.439	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	243	GLU	-1	-0.908	-0.920	46.437	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	244	THR	0	-0.090	-0.070	47.636	0.000	0.000	0.000	0.000	0.000	0.000
193	A	253	LEU	0	0.060	0.027	45.311	0.001	0.001	0.000	0.000	0.000	0.000
194	A	254	SER	0	-0.043	-0.058	45.299	0.000	0.000	0.000	0.000	0.000	0.000
195	A	255	PRO	0	-0.002	-0.021	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	256	ARG	1	0.805	0.877	39.547	0.076	0.076	0.000	0.000	0.000	0.000
197	A	257	ASP	-1	-0.762	-0.838	40.564	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	258	ILE	0	-0.016	-0.001	39.280	0.000	0.000	0.000	0.000	0.000	0.000
199	A	259	THR	0	-0.007	-0.003	35.390	0.002	0.002	0.000	0.000	0.000	0.000
200	A	260	THR	0	0.008	-0.018	37.553	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	261	ILE	0	0.003	0.003	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	262	LYS	1	0.812	0.889	32.135	0.090	0.090	0.000	0.000	0.000	0.000
203	A	263	LEU	0	-0.008	0.003	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	264	LEU	0	-0.030	-0.016	36.217	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	265	ASN	0	-0.030	-0.030	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	266	GLU	-1	-0.701	-0.812	32.459	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	267	THR	0	-0.026	-0.017	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	268	ARG	1	0.808	0.902	36.595	0.055	0.055	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.868	-0.933	34.445	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	270	MET	0	-0.053	-0.017	29.540	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	271	LEU	0	-0.045	-0.028	34.305	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	272	GLU	-1	-0.869	-0.900	37.052	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	273	SER	0	-0.029	-0.004	32.319	0.002	0.002	0.000	0.000	0.000	0.000
214	A	274	PRO	0	0.003	-0.010	32.167	0.000	0.000	0.000	0.000	0.000	0.000
215	A	275	ASP	-1	-0.874	-0.931	29.057	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	276	PHE	0	0.048	0.019	31.968	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	277	SER	0	0.003	0.007	34.403	0.002	0.002	0.000	0.000	0.000	0.000
218	A	278	THR	0	-0.058	-0.036	33.217	0.004	0.004	0.000	0.000	0.000	0.000
219	A	279	VAL	0	0.002	0.018	31.996	0.001	0.001	0.000	0.000	0.000	0.000
220	A	280	LEU	0	0.034	0.026	35.013	0.001	0.001	0.000	0.000	0.000	0.000
221	A	281	ASN	0	0.028	0.000	38.571	0.001	0.001	0.000	0.000	0.000	0.000
222	A	282	THR	0	-0.054	-0.030	35.478	0.003	0.003	0.000	0.000	0.000	0.000
223	A	283	CYS	0	-0.079	-0.047	37.235	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	284	LEU	0	0.059	0.015	39.806	0.002	0.002	0.000	0.000	0.000	0.000
225	A	285	ASN	0	-0.025	-0.005	40.693	0.006	0.006	0.000	0.000	0.000	0.000
226	A	286	ARG	1	0.912	0.923	37.627	0.095	0.095	0.000	0.000	0.000	0.000
227	A	287	GLY	0	0.053	0.021	42.654	0.000	0.000	0.000	0.000	0.000	0.000
228	A	288	PHE	0	-0.012	-0.029	45.183	0.003	0.003	0.000	0.000	0.000	0.000
229	A	289	SER	0	-0.024	-0.003	45.144	0.002	0.002	0.000	0.000	0.000	0.000
230	A	290	ARG	1	0.823	0.919	43.416	0.077	0.077	0.000	0.000	0.000	0.000
231	A	291	LEU	0	-0.012	-0.009	47.772	0.002	0.002	0.000	0.000	0.000	0.000
232	A	292	LEU	0	-0.013	-0.003	50.463	0.002	0.002	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.868	-0.948	47.293	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	294	ASN	0	-0.052	-0.035	50.729	0.000	0.000	0.000	0.000	0.000	0.000
235	A	295	MET	0	-0.045	-0.020	53.024	0.003	0.003	0.000	0.000	0.000	0.000
236	A	296	ALA	0	0.006	0.002	54.110	0.002	0.002	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.838	-0.875	55.871	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	298	PHE	0	-0.011	-0.018	57.491	0.002	0.002	0.000	0.000	0.000	0.000
239	A	299	PHE	0	-0.077	-0.030	58.975	0.002	0.002	0.000	0.000	0.000	0.000
240	A	300	ARG	1	0.816	0.878	55.886	0.044	0.044	0.000	0.000	0.000	0.000
241	A	318	VAL	0	0.034	0.030	62.476	0.000	0.000	0.000	0.000	0.000	0.000
242	A	319	SER	0	-0.029	-0.033	62.990	0.000	0.000	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.038	-0.014	63.026	0.001	0.001	0.000	0.000	0.000	0.000
244	A	321	PRO	0	-0.004	-0.011	66.165	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	LEU	0	0.064	0.045	63.808	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	323	ALA	0	-0.011	-0.014	66.043	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	324	LYS	1	0.882	0.930	66.930	0.031	0.031	0.000	0.000	0.000	0.000
248	A	325	ILE	0	0.041	0.034	60.988	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	326	ILE	0	0.023	0.024	62.131	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	327	PRO	0	-0.038	-0.025	62.393	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	328	ILE	0	-0.012	0.006	58.964	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	329	VAL	0	0.069	0.029	57.202	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	330	ASN	0	-0.059	-0.007	57.678	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	331	GLY	0	0.007	0.013	58.585	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	332	GLN	0	0.019	0.008	53.578	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	333	ILE	0	0.048	0.028	52.910	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	334	HIS	0	-0.013	-0.013	52.457	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.063	-0.024	51.216	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	336	VAL	0	0.010	-0.010	48.028	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	337	CYS	0	-0.006	0.002	47.476	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	338	SER	0	-0.003	0.003	47.881	0.001	0.001	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.712	-0.842	45.884	-0.076	-0.076	0.000	0.000	0.000	0.000
263	A	340	THR	0	-0.030	-0.005	45.283	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	341	PRO	0	0.029	0.006	43.360	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	342	SER	0	-0.003	-0.002	43.015	0.004	0.004	0.000	0.000	0.000	0.000
266	A	343	HIS	0	-0.037	-0.005	44.280	0.008	0.008	0.000	0.000	0.000	0.000
267	A	344	PHE	0	0.021	0.020	42.373	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	345	VAL	0	0.065	0.031	42.001	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	346	GLN	0	0.013	-0.002	40.321	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.859	-0.898	38.872	-0.096	-0.096	0.000	0.000	0.000	0.000
271	A	348	LEU	0	-0.050	-0.031	37.896	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	349	LEU	0	-0.036	-0.012	36.225	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	350	THR	0	-0.058	-0.052	34.410	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	351	MET	0	0.016	0.057	33.622	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	352	GLU	-1	-0.813	-0.903	27.898	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	353	GLN	0	0.082	0.037	29.425	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	354	VAL	0	-0.005	0.000	30.442	0.001	0.001	0.000	0.000	0.000	0.000
278	A	355	LYS	1	0.774	0.882	28.132	0.171	0.171	0.000	0.000	0.000	0.000
279	A	356	ASP	-1	-0.855	-0.929	25.618	-0.206	-0.206	0.000	0.000	0.000	0.000
280	A	357	PHE	0	0.004	0.006	25.934	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	358	ALA	0	0.021	0.012	27.889	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	359	ALA	0	0.000	0.004	23.273	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	360	ASN	0	-0.028	-0.030	23.465	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	361	VAL	0	-0.004	0.004	24.629	0.002	0.002	0.000	0.000	0.000	0.000
285	A	362	TYR	0	-0.001	-0.016	23.413	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.875	-0.893	18.205	-0.382	-0.382	0.000	0.000	0.000	0.000
287	A	364	ALA	0	-0.009	0.000	21.980	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	365	PHE	0	0.004	0.009	24.036	0.013	0.013	0.000	0.000	0.000	0.000
289	A	366	SER	0	-0.076	-0.057	22.233	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	367	THR	0	-0.056	-0.034	18.278	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	368	PRO	0	-0.010	0.002	18.496	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:GLY)