FMO DATABASE

FMODB ID: 72Z4K

Calculation Name: 4YE4-H-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4YE4

Chain ID: H

ChEMBL ID:

UniProt ID: Q69994

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2325507.130992
FMO2-HF: Nuclear repulsion	2239089.181259
FMO2-HF: Total energy	-86417.949733
FMO2-MP2: Total energy	-86667.983345

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(H:2:MET)

Summations of interaction energy for fragment #1(H:2: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.
-11.773	-5.25	14.354	-7.055	-13.823	-0.039

Interaction energy analysis for fragmet #1(H:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / 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	H	4	LEU	0	0.051	0.024	3.805	-1.355	0.907	-0.032	-1.123	-1.106	0.004
4	H	5	MET	0	-0.045	-0.018	6.810	0.123	0.123	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.008	-0.012	9.775	-0.049	-0.049	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.032	0.008	13.058	0.042	0.042	0.000	0.000	0.000	0.000
7	H	8	GLY	0	-0.051	0.031	16.364	0.019	0.019	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.002	-0.017	19.362	0.013	0.013	0.000	0.000	0.000	0.000
9	H	10	VAL	0	-0.002	-0.023	21.517	0.014	0.014	0.000	0.000	0.000	0.000
10	H	11	MET	0	-0.019	0.001	24.770	-0.007	-0.007	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.011	-0.001	28.427	0.005	0.005	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.935	0.972	30.745	0.043	0.043	0.000	0.000	0.000	0.000
13	H	14	PRO	0	-0.021	-0.033	33.348	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.023	-0.007	33.469	0.005	0.005	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.862	-0.917	32.087	-0.053	-0.053	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.012	-0.010	28.639	-0.007	-0.007	0.000	0.000	0.000	0.000
17	H	18	ALA	0	0.003	0.002	24.990	0.007	0.007	0.000	0.000	0.000	0.000
18	H	19	THR	0	-0.020	-0.011	21.019	-0.012	-0.012	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.040	-0.005	17.861	0.010	0.010	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.009	-0.004	15.901	0.001	0.001	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.052	-0.025	10.379	-0.051	-0.051	0.000	0.000	0.000	0.000
22	H	23	VAL	0	0.046	0.038	9.503	0.000	0.000	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.015	0.015	6.156	-0.026	-0.026	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.045	-0.033	4.519	0.486	0.659	-0.001	-0.048	-0.124	0.000
25	H	26	GLY	0	0.057	0.014	2.419	-2.320	-0.446	2.751	-2.458	-2.167	-0.016
26	H	27	PHE	0	0.001	-0.004	2.074	-5.843	-3.196	4.614	-1.581	-5.681	-0.016
27	H	28	ASP	-1	-0.832	-0.903	3.978	-0.075	0.132	0.004	-0.066	-0.146	0.000
28	H	29	PHE	0	0.011	0.001	6.731	-0.252	-0.252	0.000	0.000	0.000	0.000
29	H	30	SER	0	-0.026	-0.037	8.386	-0.048	-0.048	0.000	0.000	0.000	0.000
30	H	31	ARG	1	0.910	0.972	8.359	0.284	0.284	0.000	0.000	0.000	0.000
31	H	32	ASN	0	0.011	0.002	5.094	-0.483	-0.483	0.000	0.000	0.000	0.000
32	H	33	GLY	0	0.026	0.034	8.200	0.209	0.209	0.000	0.000	0.000	0.000
33	H	34	PHE	0	-0.022	-0.022	6.236	-0.216	-0.216	0.000	0.000	0.000	0.000
34	H	35	GLU	-1	-0.763	-0.890	10.519	-0.450	-0.450	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.038	-0.017	12.667	-0.046	-0.046	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.003	0.001	13.512	0.037	0.037	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.866	0.933	16.686	0.192	0.192	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.037	0.009	19.280	0.000	0.000	0.000	0.000	0.000	0.000
39	H	40	GLY	0	0.011	-0.025	21.427	0.014	0.014	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.039	0.019	24.852	-0.006	-0.006	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.004	-0.006	26.799	0.005	0.005	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.866	1.017	24.793	0.156	0.156	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.046	0.008	22.954	0.002	0.002	0.000	0.000	0.000	0.000
44	H	45	LEU	0	0.024	-0.018	17.496	-0.002	-0.002	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.022	0.011	20.264	0.014	0.014	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.019	0.010	15.942	0.031	0.031	0.000	0.000	0.000	0.000
47	H	48	LEU	0	-0.047	-0.018	18.118	0.038	0.038	0.000	0.000	0.000	0.000
48	H	49	ALA	0	0.022	-0.001	17.782	0.036	0.036	0.000	0.000	0.000	0.000
49	H	50	THR	0	0.039	0.042	14.047	-0.029	-0.029	0.000	0.000	0.000	0.000
50	H	51	VAL	0	-0.046	-0.005	13.694	0.065	0.065	0.000	0.000	0.000	0.000
51	H	52	THR	0	0.094	0.032	13.424	-0.072	-0.072	0.000	0.000	0.000	0.000
52	H	53	PHE	0	0.037	0.001	11.590	0.019	0.019	0.000	0.000	0.000	0.000
53	H	54	GLU	-1	-0.963	-0.975	13.322	-0.179	-0.179	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.057	-0.043	16.219	0.032	0.032	0.000	0.000	0.000	0.000
55	H	56	LYS	1	0.965	1.001	17.948	0.220	0.220	0.000	0.000	0.000	0.000
56	H	57	THR	0	-0.005	-0.011	18.113	-0.032	-0.032	0.000	0.000	0.000	0.000
57	H	58	HIS	0	-0.007	0.014	19.235	0.011	0.011	0.000	0.000	0.000	0.000
58	H	59	VAL	0	0.020	0.007	19.976	-0.022	-0.022	0.000	0.000	0.000	0.000
59	H	60	THR	0	0.016	-0.001	22.371	0.022	0.022	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.021	-0.014	24.020	0.009	0.009	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.041	-0.007	26.583	0.010	0.010	0.000	0.000	0.000	0.000
62	H	63	ALA	0	0.030	0.013	24.969	0.007	0.007	0.000	0.000	0.000	0.000
63	H	64	ARG	1	0.929	0.968	25.603	0.166	0.166	0.000	0.000	0.000	0.000
64	H	65	GLY	0	0.002	0.007	27.520	0.009	0.009	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.828	0.898	27.635	0.134	0.134	0.000	0.000	0.000	0.000
66	H	67	PHE	0	-0.014	-0.009	22.535	0.000	0.000	0.000	0.000	0.000	0.000
67	H	68	THR	0	0.009	-0.001	22.604	0.003	0.003	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.029	0.007	14.951	0.003	0.003	0.000	0.000	0.000	0.000
69	H	70	SER	0	-0.013	-0.015	18.072	0.023	0.023	0.000	0.000	0.000	0.000
70	H	71	ARG	1	0.823	0.911	10.705	0.415	0.415	0.000	0.000	0.000	0.000
71	H	72	ASP	-1	-0.809	-0.881	15.765	0.001	0.001	0.000	0.000	0.000	0.000
72	H	73	ASN	0	0.071	-0.005	13.863	-0.027	-0.027	0.000	0.000	0.000	0.000
73	H	74	SER	0	-0.063	-0.018	13.919	0.040	0.040	0.000	0.000	0.000	0.000
74	H	75	ARG	1	0.972	0.987	14.432	-0.025	-0.025	0.000	0.000	0.000	0.000
75	H	76	ARG	1	0.926	0.981	7.511	-0.491	-0.491	0.000	0.000	0.000	0.000
76	H	77	THR	0	-0.039	-0.024	10.516	-0.011	-0.011	0.000	0.000	0.000	0.000
77	H	78	VAL	0	-0.015	0.000	11.121	-0.020	-0.020	0.000	0.000	0.000	0.000
78	H	79	TYR	0	0.016	-0.013	14.120	0.031	0.031	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.002	0.001	17.451	-0.023	-0.023	0.000	0.000	0.000	0.000
80	H	81	GLN	0	0.013	0.005	19.494	0.020	0.020	0.000	0.000	0.000	0.000
81	H	82	MET	0	-0.031	-0.010	22.563	-0.011	-0.011	0.000	0.000	0.000	0.000
82	H	83	THR	0	0.055	0.013	25.485	0.017	0.017	0.000	0.000	0.000	0.000
83	H	84	ASN	0	0.001	-0.005	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.009	0.011	26.339	-0.005	-0.005	0.000	0.000	0.000	0.000
85	H	86	GLN	0	0.043	0.010	30.472	0.012	0.012	0.000	0.000	0.000	0.000
86	H	87	PRO	0	0.028	0.005	30.738	-0.007	-0.007	0.000	0.000	0.000	0.000
87	H	88	ASP	-1	-0.941	-0.950	29.628	-0.132	-0.132	0.000	0.000	0.000	0.000
88	H	89	ASP	-1	-0.799	-0.871	26.933	-0.142	-0.142	0.000	0.000	0.000	0.000
89	H	90	THR	0	-0.024	0.004	26.038	-0.010	-0.010	0.000	0.000	0.000	0.000
90	H	91	ALA	0	-0.001	-0.010	22.968	-0.002	-0.002	0.000	0.000	0.000	0.000
91	H	92	MET	0	-0.050	-0.006	18.142	0.009	0.009	0.000	0.000	0.000	0.000
92	H	93	TYR	0	-0.001	-0.010	18.161	-0.026	-0.026	0.000	0.000	0.000	0.000
93	H	94	PHE	0	0.003	0.004	13.065	0.014	0.014	0.000	0.000	0.000	0.000
94	H	96	VAL	0	0.019	0.004	8.771	-0.072	-0.072	0.000	0.000	0.000	0.000
95	H	97	LYS	1	0.854	0.930	2.273	3.171	3.153	1.525	-0.250	-1.257	0.000
96	H	98	ASP	-1	-0.908	-0.929	6.839	-0.935	-0.935	0.000	0.000	0.000	0.000
97	H	99	GLN	0	-0.070	-0.045	5.509	-0.416	-0.416	0.000	0.000	0.000	0.000
98	H	100	THR	0	-0.008	-0.010	8.236	0.207	0.207	0.000	0.000	0.000	0.000
99	H	101	ILE	0	-0.006	0.004	9.563	-0.053	-0.053	0.000	0.000	0.000	0.000
100	H	102	PHE	0	-0.001	-0.006	10.612	0.069	0.069	0.000	0.000	0.000	0.000
101	H	103	HIS	0	-0.002	0.004	14.303	0.042	0.042	0.000	0.000	0.000	0.000
102	H	104	LYS	1	0.955	0.967	17.551	0.094	0.094	0.000	0.000	0.000	0.000
103	H	105	ASN	0	-0.053	-0.041	20.113	0.001	0.001	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.043	0.026	19.808	0.010	0.010	0.000	0.000	0.000	0.000
105	H	107	ALA	0	-0.026	0.010	19.615	-0.012	-0.012	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.009	-0.018	14.335	-0.009	-0.009	0.000	0.000	0.000	0.000
107	H	109	ASP	-1	-0.873	-0.908	14.911	-0.267	-0.267	0.000	0.000	0.000	0.000
108	H	110	PHE	0	-0.012	-0.029	13.235	-0.057	-0.057	0.000	0.000	0.000	0.000
109	H	111	PHE	0	-0.003	-0.008	11.815	0.053	0.053	0.000	0.000	0.000	0.000
110	H	112	SER	0	-0.004	-0.025	11.369	-0.096	-0.096	0.000	0.000	0.000	0.000
111	H	113	TYR	0	-0.028	-0.009	9.511	0.048	0.048	0.000	0.000	0.000	0.000
112	H	114	PHE	0	0.011	-0.015	8.322	-0.117	-0.117	0.000	0.000	0.000	0.000
113	H	115	ASP	-1	-0.827	-0.887	3.283	-4.275	-3.458	0.044	-0.359	-0.503	-0.003
114	H	116	LEU	0	-0.032	-0.017	2.107	-0.066	-1.505	5.449	-1.170	-2.839	-0.008
115	H	117	TRP	0	0.004	-0.010	5.703	0.187	0.187	0.000	0.000	0.000	0.000
116	H	118	GLY	0	0.002	0.004	7.874	-0.084	-0.084	0.000	0.000	0.000	0.000
117	H	119	ARG	1	0.891	0.935	9.802	0.175	0.175	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.000	0.023	12.590	0.037	0.037	0.000	0.000	0.000	0.000
119	H	121	ALA	0	-0.055	-0.049	15.260	0.044	0.044	0.000	0.000	0.000	0.000
120	H	122	PRO	0	0.024	0.015	18.109	-0.010	-0.010	0.000	0.000	0.000	0.000
121	H	123	VAL	0	0.014	0.016	21.751	0.014	0.014	0.000	0.000	0.000	0.000
122	H	124	ILE	0	0.004	-0.003	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	125	VAL	0	0.003	0.011	27.632	0.008	0.008	0.000	0.000	0.000	0.000
124	H	126	SER	0	0.003	-0.009	30.529	0.001	0.001	0.000	0.000	0.000	0.000
125	H	127	ALA	0	0.042	0.021	34.056	0.003	0.003	0.000	0.000	0.000	0.000
126	H	128	ALA	0	-0.029	-0.008	36.304	0.005	0.005	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.007	0.005	36.371	-0.002	-0.002	0.000	0.000	0.000	0.000
128	H	130	THR	0	-0.030	-0.032	34.139	-0.003	-0.003	0.000	0.000	0.000	0.000
129	H	131	LYS	1	0.910	0.965	36.382	0.034	0.034	0.000	0.000	0.000	0.000
130	H	132	GLY	0	0.079	0.040	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	133	PRO	0	-0.065	-0.020	37.191	-0.001	-0.001	0.000	0.000	0.000	0.000
132	H	134	SER	0	-0.004	0.001	39.837	0.004	0.004	0.000	0.000	0.000	0.000
133	H	135	VAL	0	0.003	-0.006	41.200	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	136	PHE	0	-0.015	-0.020	43.760	0.002	0.002	0.000	0.000	0.000	0.000
135	H	137	PRO	0	0.005	0.006	45.496	-0.001	-0.001	0.000	0.000	0.000	0.000
136	H	138	LEU	0	-0.025	0.006	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	139	ALA	0	0.029	0.008	47.559	0.000	0.000	0.000	0.000	0.000	0.000
138	H	140	PRO	0	0.031	0.023	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
139	H	141	SER	0	0.038	-0.018	51.269	0.001	0.001	0.000	0.000	0.000	0.000
140	H	142	SER	0	0.073	0.019	54.172	0.000	0.000	0.000	0.000	0.000	0.000
141	H	143	LYS	1	0.906	0.949	54.418	0.020	0.020	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.029	0.013	49.883	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	145	THR	0	-0.003	0.002	50.164	0.000	0.000	0.000	0.000	0.000	0.000
144	H	146	SER	0	-0.011	0.012	50.549	0.000	0.000	0.000	0.000	0.000	0.000
145	H	147	GLY	0	0.032	0.005	51.744	0.000	0.000	0.000	0.000	0.000	0.000
146	H	148	GLY	0	0.025	0.008	52.258	0.001	0.001	0.000	0.000	0.000	0.000
147	H	149	THR	0	-0.017	0.003	46.218	0.001	0.001	0.000	0.000	0.000	0.000
148	H	150	ALA	0	-0.003	0.003	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
149	H	151	ALA	0	0.010	0.008	45.705	-0.001	-0.001	0.000	0.000	0.000	0.000
150	H	152	LEU	0	-0.011	0.006	44.361	0.001	0.001	0.000	0.000	0.000	0.000
151	H	153	GLY	0	0.040	-0.007	43.038	-0.002	-0.002	0.000	0.000	0.000	0.000
152	H	154	CYS	0	-0.084	-0.007	40.383	0.003	0.003	0.000	0.000	0.000	0.000
153	H	155	LEU	0	0.010	0.024	41.222	-0.003	-0.003	0.000	0.000	0.000	0.000
154	H	156	VAL	0	-0.008	-0.012	37.240	0.003	0.003	0.000	0.000	0.000	0.000
155	H	157	LYS	1	0.963	0.976	39.001	0.029	0.029	0.000	0.000	0.000	0.000
156	H	158	ASP	-1	-0.877	-0.950	40.086	-0.034	-0.034	0.000	0.000	0.000	0.000
157	H	159	TYR	0	-0.024	-0.004	32.553	0.004	0.004	0.000	0.000	0.000	0.000
158	H	160	PHE	0	0.065	0.029	32.360	-0.007	-0.007	0.000	0.000	0.000	0.000
159	H	161	PRO	0	0.012	0.018	29.862	0.006	0.006	0.000	0.000	0.000	0.000
160	H	162	GLU	-1	-0.809	-0.916	28.402	-0.069	-0.069	0.000	0.000	0.000	0.000
161	H	163	PRO	0	-0.047	-0.022	26.661	0.001	0.001	0.000	0.000	0.000	0.000
162	H	164	VAL	0	0.035	0.008	29.383	0.007	0.007	0.000	0.000	0.000	0.000
163	H	165	THR	0	-0.057	-0.025	29.401	-0.003	-0.003	0.000	0.000	0.000	0.000
164	H	166	VAL	0	0.038	0.001	31.937	0.003	0.003	0.000	0.000	0.000	0.000
165	H	167	SER	0	-0.032	-0.011	33.978	0.000	0.000	0.000	0.000	0.000	0.000
166	H	168	TRP	0	0.033	0.011	35.864	0.001	0.001	0.000	0.000	0.000	0.000
167	H	169	ASN	0	0.016	0.003	38.972	0.001	0.001	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.025	-0.024	38.401	0.002	0.002	0.000	0.000	0.000	0.000
169	H	171	GLY	0	-0.012	-0.007	35.572	0.003	0.003	0.000	0.000	0.000	0.000
170	H	172	ALA	0	-0.031	0.000	36.014	0.000	0.000	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.035	-0.010	38.694	0.000	0.000	0.000	0.000	0.000	0.000
172	H	174	THR	0	0.013	-0.007	33.522	-0.002	-0.002	0.000	0.000	0.000	0.000
173	H	175	SER	0	0.024	-0.005	36.104	-0.004	-0.004	0.000	0.000	0.000	0.000
174	H	176	GLY	0	0.037	0.021	37.468	0.001	0.001	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.033	-0.002	35.107	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.006	0.008	35.103	-0.005	-0.005	0.000	0.000	0.000	0.000
177	H	179	THR	0	0.015	0.009	33.296	0.004	0.004	0.000	0.000	0.000	0.000
178	H	180	PHE	0	-0.040	-0.010	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
179	H	181	PRO	0	0.022	-0.007	30.348	0.002	0.002	0.000	0.000	0.000	0.000
180	H	182	ALA	0	0.006	0.022	31.463	0.004	0.004	0.000	0.000	0.000	0.000
181	H	183	VAL	0	-0.016	0.004	32.550	-0.007	-0.007	0.000	0.000	0.000	0.000
182	H	184	LEU	0	-0.029	-0.016	32.536	0.004	0.004	0.000	0.000	0.000	0.000
183	H	185	GLN	0	-0.039	-0.033	35.141	0.001	0.001	0.000	0.000	0.000	0.000
184	H	186	SER	0	0.033	0.014	38.563	-0.002	-0.002	0.000	0.000	0.000	0.000
185	H	187	SER	0	0.003	-0.001	40.846	-0.001	-0.001	0.000	0.000	0.000	0.000
186	H	188	GLY	0	0.016	0.020	36.950	0.001	0.001	0.000	0.000	0.000	0.000
187	H	189	LEU	0	-0.079	-0.035	36.196	0.000	0.000	0.000	0.000	0.000	0.000
188	H	190	TYR	0	0.012	-0.005	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
189	H	191	SER	0	-0.031	-0.017	35.939	0.006	0.006	0.000	0.000	0.000	0.000
190	H	192	LEU	0	0.032	0.030	33.447	-0.004	-0.004	0.000	0.000	0.000	0.000
191	H	193	SER	0	0.035	0.007	37.224	0.005	0.005	0.000	0.000	0.000	0.000
192	H	194	SER	0	-0.026	-0.022	36.680	-0.002	-0.002	0.000	0.000	0.000	0.000
193	H	195	VAL	0	0.022	0.001	38.623	0.003	0.003	0.000	0.000	0.000	0.000
194	H	196	VAL	0	0.018	0.009	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	197	THR	0	-0.033	-0.012	41.571	0.000	0.000	0.000	0.000	0.000	0.000
196	H	198	VAL	0	0.001	0.005	43.365	0.001	0.001	0.000	0.000	0.000	0.000
197	H	199	PRO	0	0.071	0.032	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	SER	0	0.011	0.021	49.041	0.001	0.001	0.000	0.000	0.000	0.000
199	H	201	SER	0	0.013	0.005	51.956	0.000	0.000	0.000	0.000	0.000	0.000
200	H	202	SER	0	-0.030	-0.033	49.472	0.001	0.001	0.000	0.000	0.000	0.000
201	H	203	LEU	0	-0.013	-0.012	50.312	0.001	0.001	0.000	0.000	0.000	0.000
202	H	204	GLY	0	-0.004	0.000	52.527	0.000	0.000	0.000	0.000	0.000	0.000
203	H	205	THR	0	-0.009	-0.018	52.542	0.001	0.001	0.000	0.000	0.000	0.000
204	H	206	GLN	0	-0.019	0.028	46.833	0.002	0.002	0.000	0.000	0.000	0.000
205	H	207	THR	0	-0.038	-0.011	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	208	TYR	0	0.031	-0.013	44.495	0.000	0.000	0.000	0.000	0.000	0.000
207	H	209	ILE	0	0.008	-0.006	43.204	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	211	ASN	0	0.016	-0.020	37.446	0.001	0.001	0.000	0.000	0.000	0.000
209	H	212	VAL	0	-0.001	0.004	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
210	H	213	ASN	0	-0.018	-0.015	33.162	0.006	0.006	0.000	0.000	0.000	0.000
211	H	214	HIS	0	0.061	0.073	33.037	0.000	0.000	0.000	0.000	0.000	0.000
212	H	215	LYS	1	0.992	0.971	26.880	0.003	0.003	0.000	0.000	0.000	0.000
213	H	216	PRO	0	0.001	0.012	29.855	0.005	0.005	0.000	0.000	0.000	0.000
214	H	217	SER	0	-0.009	-0.016	32.118	0.002	0.002	0.000	0.000	0.000	0.000
215	H	218	ASN	0	-0.059	-0.025	34.506	0.003	0.003	0.000	0.000	0.000	0.000
216	H	219	THR	0	-0.002	-0.025	35.813	0.001	0.001	0.000	0.000	0.000	0.000
217	H	220	LYS	1	0.903	0.957	36.861	-0.002	-0.002	0.000	0.000	0.000	0.000
218	H	221	VAL	0	-0.007	-0.008	38.872	0.000	0.000	0.000	0.000	0.000	0.000
219	H	222	ASP	-1	-0.810	-0.885	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.906	0.951	43.188	0.012	0.012	0.000	0.000	0.000	0.000
221	H	224	ARG	1	0.845	0.912	45.110	0.004	0.004	0.000	0.000	0.000	0.000
222	H	225	VAL	0	-0.046	-0.025	45.769	-0.001	-0.001	0.000	0.000	0.000	0.000
223	H	226	GLU	-1	-0.822	-0.896	48.601	-0.006	-0.006	0.000	0.000	0.000	0.000
224	H	227	PRO	0	0.015	0.001	52.129	-0.001	-0.001	0.000	0.000	0.000	0.000
225	H	228	LYS	1	0.957	0.991	54.169	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:MET)