FMO DATABASE

FMODB ID: 76VLK

Calculation Name: 3AJ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-galactopyranose

ligand 3-letter code: NGA

PDB ID: 3AJ6

Chain ID: A

ChEMBL ID:

UniProt ID: P0DPR0

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4289432.676705
FMO2-HF: Nuclear repulsion	4172950.088142
FMO2-HF: Total energy	-116482.588564
FMO2-MP2: Total energy	-116826.031998

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-47.04	-47.752	36.861	-19.282	-16.866	-0.078

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.070

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	6	ALA	0	0.059	0.037	1.983	-10.375	-8.011	7.554	-4.641	-5.278	0.042
4	A	7	ASN	0	-0.026	-0.016	2.780	-3.226	-1.850	0.649	-0.414	-1.612	0.000
5	A	8	ASP	-1	-0.850	-0.910	4.602	-0.143	-0.079	-0.001	-0.012	-0.050	0.000
6	A	9	LEU	0	0.004	0.009	7.167	0.064	0.064	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.839	0.914	6.287	-1.181	-1.181	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.068	0.017	11.993	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.003	0.011	14.670	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.816	-0.887	10.284	0.555	0.555	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.012	-0.015	12.329	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.023	-0.024	7.964	0.088	0.088	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.040	0.016	10.520	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.004	0.005	11.568	0.032	0.032	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.029	-0.007	12.911	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.007	0.022	14.768	0.011	0.011	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.016	-0.034	14.527	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.044	-0.020	15.421	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.012	-0.005	16.684	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.050	0.018	11.814	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.019	0.004	13.846	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.803	0.898	16.544	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.025	-0.007	14.654	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.007	0.006	17.227	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.818	-0.897	19.039	0.078	0.078	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.821	0.908	21.783	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.018	0.011	24.494	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.025	0.011	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.031	0.002	28.964	0.008	0.008	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.011	0.007	30.538	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.952	-0.968	28.678	0.050	0.050	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.014	-0.013	23.680	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.897	0.953	24.247	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.018	-0.004	19.388	0.007	0.007	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.015	0.001	21.029	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.024	0.003	20.060	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.841	0.911	11.055	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.035	-0.030	17.840	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.020	-0.011	14.823	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.037	0.033	17.046	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.004	-0.015	18.989	0.014	0.014	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.015	-0.010	20.325	0.013	0.013	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.001	-0.010	17.764	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.830	0.932	15.175	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	48	TRP	0	0.000	-0.019	15.479	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.788	0.890	15.056	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.022	0.005	12.988	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.006	-0.007	16.603	0.006	0.006	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.019	-0.017	18.000	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.800	-0.884	19.962	0.089	0.089	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.012	-0.024	22.266	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.062	-0.018	23.953	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.838	0.922	25.585	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.049	-0.014	22.342	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.025	-0.010	21.149	0.006	0.006	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.019	-0.027	14.385	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.836	0.916	20.420	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.008	-0.015	17.553	0.019	0.019	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.847	0.929	19.584	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.001	0.012	19.747	0.017	0.017	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.070	-0.031	17.890	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.759	-0.845	20.998	0.074	0.074	0.000	0.000	0.000	0.000
63	A	66	ASN	0	0.009	-0.001	23.884	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.074	-0.070	26.244	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.000	0.002	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.030	0.010	26.266	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.034	0.008	23.809	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.001	0.011	20.809	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.025	-0.003	24.101	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.021	0.001	27.275	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.045	-0.009	28.942	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.037	0.042	32.489	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.013	-0.022	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.002	0.002	34.753	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.061	0.033	32.020	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.040	0.029	30.446	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.019	-0.002	25.356	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.067	-0.037	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.003	0.015	24.727	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.903	0.931	27.336	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.049	0.014	28.693	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.805	-0.876	27.590	0.086	0.086	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.048	-0.027	29.702	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.008	-0.005	29.693	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.058	0.051	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.764	-0.895	29.477	0.077	0.077	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.062	-0.048	28.506	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.033	-0.042	26.733	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.030	-0.008	23.973	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.013	-0.030	20.633	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.030	0.018	20.558	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.017	0.002	14.836	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.008	0.009	16.313	0.010	0.010	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.021	-0.028	8.714	0.015	0.015	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.005	0.012	13.351	0.031	0.031	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.048	0.008	8.319	0.014	0.014	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.049	0.022	8.882	0.093	0.093	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.001	-0.006	9.463	0.014	0.014	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.885	0.936	6.086	-0.454	-0.454	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.015	0.013	9.437	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.000	0.003	11.666	0.015	0.015	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.005	0.007	14.392	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.008	0.010	16.438	0.009	0.009	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.866	0.930	19.458	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.001	-0.012	22.725	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.020	0.008	25.360	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.000	0.017	26.720	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.023	0.006	29.373	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.061	0.044	26.907	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.057	-0.037	27.220	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.061	-0.016	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.016	-0.016	22.765	0.007	0.007	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.002	0.003	20.121	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.012	-0.021	22.357	0.005	0.005	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.043	-0.019	19.229	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.006	-0.020	23.564	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.020	-0.006	25.679	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.812	-0.874	27.127	0.041	0.041	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.810	-0.889	23.950	0.041	0.041	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.061	-0.037	25.205	0.006	0.006	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.008	-0.008	21.566	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.050	-0.005	25.820	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.003	-0.004	25.964	0.006	0.006	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.041	-0.014	27.364	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.077	0.039	27.830	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.003	0.013	23.443	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.021	0.010	26.076	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.007	-0.006	23.985	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.034	-0.026	23.273	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.045	0.013	19.265	0.005	0.005	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.036	0.039	19.962	0.007	0.007	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.035	0.014	21.379	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.085	-0.023	16.347	0.011	0.011	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.055	0.016	14.938	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.883	0.931	9.376	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.046	0.021	9.490	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.003	-0.004	6.710	0.040	0.040	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.017	0.008	6.263	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.043	-0.013	7.612	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.021	0.017	10.146	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	144	TYR	0	0.010	0.007	2.529	-2.583	0.522	1.965	-1.564	-3.506	-0.007
142	A	145	GLU	-1	-0.871	-0.928	6.875	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.058	-0.019	7.757	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.009	-0.014	10.154	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.029	0.029	5.456	0.007	0.007	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.010	-0.005	8.235	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.899	0.965	9.550	0.228	0.228	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.001	-0.004	13.910	0.011	0.011	0.000	0.000	0.000	0.000
149	A	152	CYS	0	-0.010	-0.005	15.657	0.028	0.028	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.956	0.993	18.643	0.031	0.031	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.001	-0.004	17.936	0.010	0.010	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.032	-0.007	22.087	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.056	0.040	24.850	0.009	0.009	0.000	0.000	0.000	0.000
154	A	157	GLN	0	0.010	0.001	26.505	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.031	-0.006	28.091	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.002	-0.018	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.044	0.024	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.871	-0.939	30.146	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.857	0.946	30.361	0.015	0.015	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.035	-0.001	25.120	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.046	0.042	21.087	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.021	-0.020	24.775	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.836	0.923	25.570	0.084	0.084	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.023	0.005	27.263	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.006	-0.013	30.867	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.043	-0.027	33.207	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.043	0.027	31.872	0.002	0.002	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.035	0.027	26.978	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.029	0.030	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.031	-0.006	22.938	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.015	-0.007	27.215	0.006	0.006	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.012	0.004	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	TRP	0	-0.020	-0.026	29.810	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	GLN	0	0.036	0.042	30.455	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	TRP	0	-0.062	-0.024	24.885	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.037	-0.032	30.820	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.821	-0.904	28.298	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.030	0.025	29.183	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.035	0.005	25.505	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.940	0.967	24.685	0.054	0.054	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.030	-0.028	25.129	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.774	0.907	22.047	0.088	0.088	0.000	0.000	0.000	0.000
183	A	186	TRP	0	0.009	-0.015	18.029	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.016	-0.004	13.556	0.014	0.014	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.012	0.014	10.961	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.898	-0.954	9.255	-0.541	-0.541	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.035	-0.032	3.031	0.462	1.268	0.097	-0.288	-0.614	-0.002
188	A	191	ASN	0	0.015	0.007	6.178	-0.625	-0.625	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.719	-0.855	1.577	-29.887	-38.310	26.598	-12.363	-5.811	-0.111
190	A	193	THR	0	-0.013	0.000	5.278	0.571	0.567	-0.001	0.000	0.005	0.000
191	A	194	LYS	1	0.781	0.872	8.961	0.419	0.419	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.049	-0.018	6.351	0.179	0.179	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.032	0.025	7.427	0.268	0.268	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.008	-0.012	8.020	-0.193	-0.193	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.013	0.022	10.201	0.036	0.036	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.023	0.003	12.688	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.888	0.961	15.479	0.305	0.305	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.024	0.014	17.526	0.011	0.011	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.035	0.003	21.114	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.868	-0.929	22.161	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.036	-0.008	23.895	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.040	-0.010	20.586	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.844	0.938	20.498	0.101	0.101	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.021	-0.006	14.585	0.020	0.020	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.011	0.025	17.943	0.015	0.015	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.018	-0.015	18.465	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	210	TRP	0	-0.008	-0.009	20.848	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	ILE	0	-0.032	-0.013	23.048	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.021	-0.014	25.032	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	ASN	0	0.044	0.011	27.837	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.012	-0.001	31.306	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.039	-0.018	32.717	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	ASN	0	0.014	0.030	28.043	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.058	0.031	27.712	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.019	0.014	22.569	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.906	-0.981	24.213	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.040	-0.015	22.537	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.003	-0.017	21.614	0.012	0.012	0.000	0.000	0.000	0.000
219	A	222	GLN	0	0.071	0.040	21.089	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.016	0.020	16.167	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.007	0.007	17.633	0.027	0.027	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.755	-0.852	15.180	-0.290	-0.290	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.041	-0.021	16.590	0.013	0.013	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.061	0.011	15.323	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.022	0.021	17.079	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.068	-0.036	15.932	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.063	-0.036	11.350	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.011	-0.008	13.000	0.053	0.053	0.000	0.000	0.000	0.000
229	A	232	ASN	0	0.053	0.020	12.051	0.037	0.037	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.041	-0.014	12.115	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.020	0.000	12.761	0.049	0.049	0.000	0.000	0.000	0.000
232	A	235	TYR	0	0.049	0.031	14.370	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.058	0.031	17.750	0.005	0.005	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.817	-0.931	20.721	0.132	0.132	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.008	-0.017	21.449	0.021	0.021	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.726	-0.805	22.148	0.057	0.057	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.006	-0.003	18.240	0.006	0.006	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.107	-0.077	18.999	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.820	0.902	21.166	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.001	-0.014	14.678	0.026	0.026	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.016	0.019	18.531	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.028	-0.013	16.484	0.022	0.022	0.000	0.000	0.000	0.000
243	A	246	TYR	0	0.029	0.016	16.881	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.017	-0.005	16.496	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.008	-0.013	12.285	0.009	0.009	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.075	-0.022	16.714	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.791	-0.903	20.044	0.030	0.030	0.000	0.000	0.000	0.000
248	A	251	THR	0	0.009	0.017	16.981	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.079	-0.036	19.902	0.019	0.019	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.846	0.929	22.362	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.014	-0.014	20.953	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.024	0.000	20.285	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.785	-0.871	22.709	0.021	0.021	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.006	0.008	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.047	0.019	29.330	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	ASN	0	0.008	-0.004	32.275	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.009	-0.001	32.681	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	GLN	0	-0.067	-0.024	33.724	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	ILE	0	0.073	0.015	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.019	0.007	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	ASN	0	0.011	-0.007	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.008	-0.006	33.585	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.072	-0.032	32.306	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	HIS	0	0.028	0.008	31.079	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.004	0.002	24.789	0.005	0.005	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.007	-0.015	27.209	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.023	-0.006	22.531	0.002	0.002	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.838	-0.906	25.314	0.006	0.006	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.058	-0.049	25.869	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	TYR	0	-0.016	-0.004	23.527	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	HIS	0	-0.030	-0.020	26.181	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.009	0.006	25.895	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.006	0.017	26.900	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	THR	0	0.053	0.002	27.936	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.032	-0.033	28.229	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	GLN	0	0.018	-0.004	24.842	0.003	0.003	0.000	0.000	0.000	0.000
277	A	280	GLN	0	-0.069	-0.033	23.588	0.006	0.006	0.000	0.000	0.000	0.000
278	A	281	TRP	0	-0.027	-0.032	20.959	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	282	ILE	0	0.013	0.001	21.558	0.014	0.014	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.024	-0.006	16.312	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.026	-0.011	19.030	0.012	0.012	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.025	0.014	14.729	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.038	-0.014	18.685	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)