FMO DATABASE

FMODB ID: 6Y93Z

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4065049.137127
FMO2-HF: Nuclear repulsion	3948653.865291
FMO2-HF: Total energy	-116395.271836
FMO2-MP2: Total energy	-116731.4336

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.
-2.89	-0.19	0.162	-1.064	-1.799	0

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 : 0.000 / q_NPA : -0.012

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	-0.934	-0.951	3.436	1.445	3.080	0.018	-0.695	-0.958	-0.001
4	A	43	ARG	1	0.928	0.963	2.779	-1.857	-1.016	0.145	-0.325	-0.662	0.001
5	A	44	GLU	-1	-0.835	-0.900	4.052	-2.828	-2.604	-0.001	-0.044	-0.179	0.000
6	A	45	ALA	0	0.008	-0.004	5.887	0.634	0.634	0.000	0.000	0.000	0.000
7	A	46	ALA	0	-0.050	-0.027	7.803	0.182	0.182	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.919	-0.978	7.356	-0.594	-0.594	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.000	0.018	9.853	0.099	0.099	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.007	-0.012	11.805	0.097	0.097	0.000	0.000	0.000	0.000
11	A	50	ALA	0	-0.043	-0.015	13.138	0.047	0.047	0.000	0.000	0.000	0.000
12	A	51	GLN	0	0.012	0.006	14.071	0.015	0.015	0.000	0.000	0.000	0.000
13	A	52	ALA	0	0.077	0.040	15.726	0.032	0.032	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.891	0.953	16.359	0.060	0.060	0.000	0.000	0.000	0.000
15	A	54	ARG	1	0.965	0.971	15.114	0.158	0.158	0.000	0.000	0.000	0.000
16	A	55	GLN	0	-0.010	-0.007	19.891	0.011	0.011	0.000	0.000	0.000	0.000
17	A	56	TYR	0	-0.013	-0.007	21.672	0.011	0.011	0.000	0.000	0.000	0.000
18	A	57	HIS	0	-0.034	-0.025	23.236	0.010	0.010	0.000	0.000	0.000	0.000
19	A	58	PHE	0	0.035	0.034	24.225	0.006	0.006	0.000	0.000	0.000	0.000
20	A	59	GLU	-1	-0.869	-0.924	24.839	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	60	SER	0	-0.087	-0.050	27.577	0.007	0.007	0.000	0.000	0.000	0.000
22	A	61	ASN	0	-0.026	-0.035	29.059	0.010	0.010	0.000	0.000	0.000	0.000
23	A	62	GLN	0	0.041	0.014	29.133	0.009	0.009	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.913	0.965	29.063	0.088	0.088	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.003	-0.008	33.474	0.004	0.004	0.000	0.000	0.000	0.000
26	A	65	CYM	-1	-0.748	-0.832	34.333	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	66	ASN	0	0.031	0.012	34.444	0.003	0.003	0.000	0.000	0.000	0.000
28	A	67	MET	0	-0.040	-0.015	37.317	0.003	0.003	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.012	0.000	38.982	0.004	0.004	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.051	0.019	38.815	0.002	0.002	0.000	0.000	0.000	0.000
31	A	70	LEU	0	-0.055	-0.033	41.367	0.002	0.002	0.000	0.000	0.000	0.000
32	A	71	SER	0	-0.073	-0.026	43.744	0.003	0.003	0.000	0.000	0.000	0.000
33	A	72	MET	0	0.048	0.019	43.223	0.002	0.002	0.000	0.000	0.000	0.000
34	A	73	LEU	0	0.016	0.016	45.277	0.001	0.001	0.000	0.000	0.000	0.000
35	A	74	PRO	0	-0.026	-0.018	47.678	0.001	0.001	0.000	0.000	0.000	0.000
36	A	75	THR	0	0.042	0.034	49.846	0.002	0.002	0.000	0.000	0.000	0.000
37	A	76	LEU	0	0.005	0.014	47.051	0.001	0.001	0.000	0.000	0.000	0.000
38	A	77	ARG	1	0.811	0.880	50.601	0.032	0.032	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.963	-0.977	52.961	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	79	ALA	0	0.035	0.020	53.460	0.001	0.001	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.008	-0.015	51.382	0.001	0.001	0.000	0.000	0.000	0.000
42	A	81	MET	0	-0.055	-0.027	55.686	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	GLN	0	-0.014	-0.010	58.696	0.001	0.001	0.000	0.000	0.000	0.000
44	A	83	GLN	0	0.012	0.019	55.572	0.001	0.001	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.069	-0.029	56.772	0.000	0.000	0.000	0.000	0.000	0.000
46	A	85	ASN	0	0.083	0.048	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.007	-0.033	62.052	0.001	0.001	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.790	-0.881	62.188	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	88	SER	0	0.012	0.003	65.907	0.001	0.001	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.019	0.017	66.662	0.001	0.001	0.000	0.000	0.000	0.000
51	A	90	THR	0	-0.008	-0.016	67.457	0.000	0.000	0.000	0.000	0.000	0.000
52	A	91	ALA	0	-0.035	-0.012	69.921	0.000	0.000	0.000	0.000	0.000	0.000
53	A	92	LEU	0	0.049	0.025	72.055	0.000	0.000	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.024	0.000	71.010	0.000	0.000	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.870	0.937	70.077	0.019	0.019	0.000	0.000	0.000	0.000
56	A	95	ASN	0	-0.046	-0.032	75.587	0.001	0.001	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.908	0.979	78.338	0.012	0.012	0.000	0.000	0.000	0.000
58	A	97	PRO	0	0.042	0.033	76.762	0.000	0.000	0.000	0.000	0.000	0.000
59	A	98	SER	0	0.001	-0.015	79.897	0.000	0.000	0.000	0.000	0.000	0.000
60	A	99	ASN	0	0.048	0.014	77.028	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	100	LYS	1	1.022	1.012	76.540	0.015	0.015	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.013	-0.034	74.942	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.895	-0.936	73.519	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	103	ILE	0	0.049	0.033	71.272	0.000	0.000	0.000	0.000	0.000	0.000
65	A	104	TRP	0	-0.065	-0.039	68.621	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	105	GLU	-1	-0.889	-0.940	68.923	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.849	-0.922	67.282	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	107	LEU	0	-0.031	-0.025	65.496	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	108	LYS	1	0.793	0.909	64.360	0.018	0.018	0.000	0.000	0.000	0.000
70	A	109	ILE	0	0.032	0.024	62.222	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.007	0.015	61.135	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	111	SER	0	-0.038	-0.014	60.002	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.058	0.009	58.229	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.021	0.011	56.598	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.808	0.879	55.496	0.023	0.023	0.000	0.000	0.000	0.000
76	A	115	SER	0	-0.041	-0.043	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	116	THR	0	-0.021	-0.041	52.057	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	117	VAL	0	0.030	0.005	50.802	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.012	0.014	50.092	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	119	VAL	0	0.006	0.008	46.333	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	120	TYR	0	-0.023	-0.075	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	121	SER	0	0.016	-0.006	45.260	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	THR	0	0.024	0.013	43.885	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	CYS	0	-0.078	-0.023	41.583	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	124	MET	0	-0.024	-0.014	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.014	0.016	41.033	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	VAL	0	-0.006	-0.007	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	127	VAL	0	0.016	-0.003	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.010	0.012	36.090	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	LEU	0	0.018	0.005	37.182	0.001	0.001	0.000	0.000	0.000	0.000
91	A	130	ARG	1	0.774	0.843	32.521	0.066	0.066	0.000	0.000	0.000	0.000
92	A	131	VAL	0	0.015	0.029	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	132	GLN	0	0.048	0.016	32.868	0.000	0.000	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.049	0.023	33.288	0.003	0.003	0.000	0.000	0.000	0.000
95	A	134	ASN	0	-0.068	-0.041	28.492	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	135	ILE	0	0.038	0.047	28.819	0.000	0.000	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.030	-0.017	30.333	0.004	0.004	0.000	0.000	0.000	0.000
98	A	137	GLY	0	0.021	0.010	29.595	0.003	0.003	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.015	0.006	26.231	0.000	0.000	0.000	0.000	0.000	0.000
100	A	139	TYR	0	-0.059	-0.077	26.576	0.009	0.009	0.000	0.000	0.000	0.000
101	A	140	ILE	0	-0.036	-0.013	28.904	0.006	0.006	0.000	0.000	0.000	0.000
102	A	141	TYR	0	-0.058	-0.030	20.005	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.019	-0.009	22.715	0.008	0.008	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.853	-0.932	25.496	0.024	0.024	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.064	-0.011	25.265	0.007	0.007	0.000	0.000	0.000	0.000
106	A	145	ALA	0	-0.002	0.011	23.870	0.003	0.003	0.000	0.000	0.000	0.000
107	A	146	ALA	0	-0.029	-0.014	21.893	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	147	VAL	0	0.055	-0.010	23.458	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.044	-0.004	20.868	0.005	0.005	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.908	0.952	21.824	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	150	ASN	0	0.033	0.013	24.421	0.000	0.000	0.000	0.000	0.000	0.000
112	A	151	GLY	0	0.019	0.000	27.215	0.004	0.004	0.000	0.000	0.000	0.000
113	A	152	THR	0	-0.078	-0.039	28.792	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	THR	0	0.001	0.004	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	154	ILE	0	-0.015	0.015	31.543	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	LEU	0	-0.025	-0.010	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.020	0.009	32.798	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.005	0.028	34.542	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	158	PRO	0	0.040	-0.009	36.914	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	ASP	-1	-0.806	-0.874	39.186	0.002	0.002	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.050	0.033	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.061	-0.050	35.166	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	162	GLN	0	-0.027	-0.003	38.240	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	163	GLN	0	0.035	0.007	41.803	0.000	0.000	0.000	0.000	0.000	0.000
125	A	164	TYR	0	-0.002	-0.028	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.014	0.021	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	166	SER	0	-0.075	-0.030	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	167	SER	0	0.003	-0.032	41.201	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.015	-0.002	41.753	0.000	0.000	0.000	0.000	0.000	0.000
130	A	169	GLN	0	0.005	-0.013	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	170	HIS	0	0.028	0.033	46.261	0.001	0.001	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.012	0.006	43.505	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.063	-0.043	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	173	GLY	0	0.012	0.016	49.485	0.001	0.001	0.000	0.000	0.000	0.000
135	A	174	ASP	-1	-0.886	-0.948	51.971	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	175	GLY	0	0.014	0.016	49.266	0.000	0.000	0.000	0.000	0.000	0.000
137	A	176	LEU	0	-0.012	-0.007	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	177	THR	0	0.022	-0.001	51.671	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.872	-0.922	51.873	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	179	LEU	0	-0.030	-0.013	48.610	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ILE	0	-0.044	-0.028	52.434	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	THR	0	-0.053	-0.028	55.575	0.000	0.000	0.000	0.000	0.000	0.000
143	A	182	VAL	0	0.011	0.013	52.914	0.000	0.000	0.000	0.000	0.000	0.000
144	A	183	ILE	0	0.023	0.007	51.130	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.947	0.988	55.449	0.018	0.018	0.000	0.000	0.000	0.000
146	A	185	GLN	0	-0.019	-0.015	58.648	0.001	0.001	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.014	0.005	56.227	0.000	0.000	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.031	0.003	57.388	0.000	0.000	0.000	0.000	0.000	0.000
149	A	188	GLN	0	-0.025	0.000	59.695	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.922	0.950	59.033	0.019	0.019	0.000	0.000	0.000	0.000
151	A	190	VAL	0	-0.034	0.009	57.965	0.000	0.000	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.028	-0.034	60.934	0.000	0.000	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.019	0.021	63.798	0.000	0.000	0.000	0.000	0.000	0.000
154	A	193	SER	0	-0.027	-0.028	66.575	0.001	0.001	0.000	0.000	0.000	0.000
155	A	194	VAL	0	-0.033	0.011	64.874	0.000	0.000	0.000	0.000	0.000	0.000
156	A	195	SER	0	0.021	0.004	68.150	0.000	0.000	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.073	0.016	68.861	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.931	0.958	70.465	0.016	0.016	0.000	0.000	0.000	0.000
159	A	198	HIS	0	0.006	0.016	66.541	0.000	0.000	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.029	-0.015	67.935	0.000	0.000	0.000	0.000	0.000	0.000
161	A	200	LEU	0	-0.004	-0.003	62.189	0.000	0.000	0.000	0.000	0.000	0.000
162	A	201	SER	0	0.016	0.004	61.302	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	202	LEU	0	0.032	0.016	55.368	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	LEU	0	0.068	0.027	54.945	0.000	0.000	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.859	-0.924	57.238	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	205	LEU	0	-0.035	-0.028	56.998	0.000	0.000	0.000	0.000	0.000	0.000
167	A	206	GLU	-1	-0.878	-0.943	51.266	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	207	GLN	0	-0.042	-0.017	54.032	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.912	0.949	56.112	0.025	0.025	0.000	0.000	0.000	0.000
170	A	209	LEU	0	0.021	0.007	52.762	0.001	0.001	0.000	0.000	0.000	0.000
171	A	210	LYS	1	0.960	0.994	49.963	0.033	0.033	0.000	0.000	0.000	0.000
172	A	211	GLU	-1	-0.920	-0.965	52.535	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.011	-0.012	53.799	0.001	0.001	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.867	0.925	44.158	0.041	0.041	0.000	0.000	0.000	0.000
175	A	214	ASN	0	-0.019	-0.014	50.142	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.065	-0.023	51.562	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	VAL	0	-0.015	-0.002	49.538	0.001	0.001	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.820	-0.868	45.555	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	218	GLN	0	-0.062	-0.017	47.615	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	HIS	0	-0.007	0.014	50.181	0.002	0.002	0.000	0.000	0.000	0.000
181	A	233	LEU	0	0.067	0.035	40.425	0.000	0.000	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.031	-0.046	43.258	0.001	0.001	0.000	0.000	0.000	0.000
183	A	235	SER	0	0.050	0.022	41.061	0.000	0.000	0.000	0.000	0.000	0.000
184	A	236	HIS	1	0.879	0.940	43.001	0.017	0.017	0.000	0.000	0.000	0.000
185	A	237	TYR	0	-0.001	-0.009	46.321	0.001	0.001	0.000	0.000	0.000	0.000
186	A	238	MET	0	-0.060	-0.015	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	MET	0	-0.028	-0.010	41.153	0.001	0.001	0.000	0.000	0.000	0.000
188	A	240	PRO	0	0.010	0.022	44.394	0.000	0.000	0.000	0.000	0.000	0.000
189	A	241	ASP	-1	-0.851	-0.945	45.771	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	242	GLU	-1	-1.012	-1.003	43.275	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	243	GLU	-1	-0.915	-0.937	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	THR	0	-0.090	-0.058	47.526	0.001	0.001	0.000	0.000	0.000	0.000
193	A	253	LEU	0	0.017	-0.007	46.196	0.000	0.000	0.000	0.000	0.000	0.000
194	A	254	SER	0	-0.019	-0.016	46.187	0.002	0.002	0.000	0.000	0.000	0.000
195	A	255	PRO	0	0.024	0.004	42.351	0.000	0.000	0.000	0.000	0.000	0.000
196	A	256	ARG	1	0.839	0.864	39.873	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	257	ASP	-1	-0.822	-0.889	41.402	0.001	0.001	0.000	0.000	0.000	0.000
198	A	258	ILE	0	-0.024	-0.005	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	259	THR	0	-0.033	-0.025	35.785	0.000	0.000	0.000	0.000	0.000	0.000
200	A	260	THR	0	0.027	0.009	37.714	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	261	ILE	0	0.015	0.014	39.904	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	262	LYS	1	0.908	0.965	32.106	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	263	LEU	0	0.016	0.019	33.669	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	264	LEU	0	-0.026	-0.012	36.405	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	265	ASN	0	0.022	0.007	38.122	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	266	GLU	-1	-0.761	-0.848	32.250	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	267	THR	0	-0.023	0.008	34.526	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	268	ARG	1	0.883	0.947	36.290	0.007	0.007	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.840	-0.919	34.780	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	270	MET	0	-0.055	-0.015	29.423	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	271	LEU	0	-0.074	-0.039	34.240	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	272	GLU	-1	-0.945	-0.963	37.210	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	273	SER	0	-0.050	-0.031	32.315	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	274	PRO	0	0.017	-0.014	31.948	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	275	ASP	-1	-0.879	-0.939	28.446	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	276	PHE	0	0.012	0.000	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	277	SER	0	-0.029	-0.010	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	278	THR	0	-0.009	0.000	32.847	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	279	VAL	0	0.005	-0.001	31.911	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	280	LEU	0	0.023	0.022	34.935	0.000	0.000	0.000	0.000	0.000	0.000
221	A	281	ASN	0	0.035	0.006	38.443	0.002	0.002	0.000	0.000	0.000	0.000
222	A	282	THR	0	-0.047	-0.012	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	283	CYS	0	-0.054	-0.033	37.206	0.000	0.000	0.000	0.000	0.000	0.000
224	A	284	LEU	0	0.067	0.027	39.793	0.001	0.001	0.000	0.000	0.000	0.000
225	A	285	ASN	0	-0.023	-0.013	40.845	0.004	0.004	0.000	0.000	0.000	0.000
226	A	286	ARG	1	0.922	0.950	37.940	0.072	0.072	0.000	0.000	0.000	0.000
227	A	287	GLY	0	0.040	0.009	42.661	0.000	0.000	0.000	0.000	0.000	0.000
228	A	288	PHE	0	-0.011	-0.022	45.143	0.002	0.002	0.000	0.000	0.000	0.000
229	A	289	SER	0	-0.007	0.004	45.380	0.001	0.001	0.000	0.000	0.000	0.000
230	A	290	ARG	1	0.844	0.920	42.703	0.056	0.056	0.000	0.000	0.000	0.000
231	A	291	LEU	0	-0.002	0.006	47.790	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	LEU	0	-0.009	-0.013	50.606	0.002	0.002	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.906	-0.965	47.770	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	294	ASN	0	-0.061	-0.035	50.052	0.000	0.000	0.000	0.000	0.000	0.000
235	A	295	MET	0	-0.058	-0.029	52.962	0.002	0.002	0.000	0.000	0.000	0.000
236	A	296	ALA	0	0.044	0.023	54.399	0.002	0.002	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.984	-0.976	56.247	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	298	PHE	0	-0.026	-0.027	57.566	0.001	0.001	0.000	0.000	0.000	0.000
239	A	299	PHE	0	-0.078	-0.035	59.283	0.002	0.002	0.000	0.000	0.000	0.000
240	A	300	ARG	1	0.938	0.978	56.095	0.035	0.035	0.000	0.000	0.000	0.000
241	A	318	VAL	0	-0.011	-0.007	63.002	0.000	0.000	0.000	0.000	0.000	0.000
242	A	319	SER	0	0.003	-0.001	63.321	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.008	0.001	63.208	0.001	0.001	0.000	0.000	0.000	0.000
244	A	321	PRO	0	-0.010	-0.005	66.377	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	LEU	0	0.075	0.048	64.008	0.000	0.000	0.000	0.000	0.000	0.000
246	A	323	ALA	0	0.008	-0.011	65.994	0.000	0.000	0.000	0.000	0.000	0.000
247	A	324	LYS	1	0.884	0.926	67.010	0.023	0.023	0.000	0.000	0.000	0.000
248	A	325	ILE	0	0.040	0.033	61.067	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	326	ILE	0	0.015	0.026	62.158	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	327	PRO	0	-0.032	-0.020	62.371	0.000	0.000	0.000	0.000	0.000	0.000
251	A	328	ILE	0	-0.016	0.012	58.884	0.000	0.000	0.000	0.000	0.000	0.000
252	A	329	VAL	0	0.050	0.009	57.387	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	330	ASN	0	-0.034	0.015	57.785	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	GLY	0	-0.002	0.003	58.729	0.000	0.000	0.000	0.000	0.000	0.000
255	A	332	GLN	0	0.036	0.015	53.370	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	333	ILE	0	0.031	0.028	53.163	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	334	HIS	0	-0.005	-0.010	52.733	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.040	-0.004	51.405	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	336	VAL	0	0.001	-0.020	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	337	CYS	0	-0.020	0.004	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	338	SER	0	0.008	0.011	48.834	0.001	0.001	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.810	-0.908	46.046	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	340	THR	0	-0.035	-0.016	45.362	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	341	PRO	0	0.025	0.000	43.360	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	342	SER	0	-0.003	-0.010	43.157	0.001	0.001	0.000	0.000	0.000	0.000
266	A	343	HIS	0	-0.026	0.013	44.449	0.003	0.003	0.000	0.000	0.000	0.000
267	A	344	PHE	0	0.028	0.016	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	345	VAL	0	0.062	0.028	41.908	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	346	GLN	0	0.001	-0.008	40.304	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.821	-0.878	38.797	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	348	LEU	0	-0.039	-0.025	37.803	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	349	LEU	0	-0.037	-0.006	36.152	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	350	THR	0	-0.059	-0.030	34.141	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	351	MET	0	0.011	0.014	33.894	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	352	GLU	-1	-0.950	-0.994	26.713	-0.144	-0.144	0.000	0.000	0.000	0.000
276	A	353	GLN	0	0.084	0.036	29.193	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	354	VAL	0	0.019	0.009	30.402	0.001	0.001	0.000	0.000	0.000	0.000
278	A	355	LYS	1	0.825	0.928	28.162	0.111	0.111	0.000	0.000	0.000	0.000
279	A	356	ASP	-1	-0.844	-0.916	25.729	-0.144	-0.144	0.000	0.000	0.000	0.000
280	A	357	PHE	0	-0.032	-0.015	25.934	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	ALA	0	0.001	-0.006	27.900	0.004	0.004	0.000	0.000	0.000	0.000
282	A	359	ALA	0	0.001	-0.001	23.358	0.005	0.005	0.000	0.000	0.000	0.000
283	A	360	ASN	0	0.014	-0.007	22.732	0.000	0.000	0.000	0.000	0.000	0.000
284	A	361	VAL	0	-0.020	0.004	24.423	0.008	0.008	0.000	0.000	0.000	0.000
285	A	362	TYR	0	-0.025	-0.012	23.043	0.011	0.011	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.963	-0.970	18.047	-0.135	-0.135	0.000	0.000	0.000	0.000
287	A	364	ALA	0	-0.003	-0.002	22.068	0.012	0.012	0.000	0.000	0.000	0.000
288	A	365	PHE	0	0.002	-0.008	23.903	0.012	0.012	0.000	0.000	0.000	0.000
289	A	366	SER	0	-0.045	-0.025	22.288	0.005	0.005	0.000	0.000	0.000	0.000
290	A	367	THR	0	-0.081	-0.034	18.689	0.012	0.012	0.000	0.000	0.000	0.000
291	A	368	PRO	0	-0.018	-0.007	19.331	0.007	0.007	0.000	0.000	0.000	0.000

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