FMO DATABASE

FMODB ID: LZ6V9

Calculation Name: 4XHJ-C-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4XHJ

Chain ID: C

ChEMBL ID:

UniProt ID: Q775J3

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2122291.103646
FMO2-HF: Nuclear repulsion	2040875.060375
FMO2-HF: Total energy	-81416.043271
FMO2-MP2: Total energy	-81654.284785

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(C:1:ASP)

Summations of interaction energy for fragment #1(C:1:ASP)

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.
-81.301	-90.001	23.911	-9.919	-5.292	0.074

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.909

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	C	3	GLN	0	0.032	0.033	3.863	-2.216	-0.580	-0.010	-0.696	-0.930	0.004
4	C	4	MET	0	0.007	0.034	5.535	-2.059	-2.059	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.049	-0.041	8.834	-0.978	-0.978	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.028	-0.006	12.329	0.852	0.852	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.024	0.009	15.816	-0.391	-0.391	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.092	0.040	19.430	-0.079	-0.079	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.007	0.031	18.578	0.358	0.358	0.000	0.000	0.000	0.000
10	C	10	PHE	0	-0.009	-0.018	20.257	0.171	0.171	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.010	0.004	23.863	-0.178	-0.178	0.000	0.000	0.000	0.000
12	C	12	SER	0	0.042	0.011	26.903	-0.089	-0.089	0.000	0.000	0.000	0.000
13	C	13	ALA	0	-0.012	0.018	30.389	-0.176	-0.176	0.000	0.000	0.000	0.000
14	C	14	SER	0	0.012	-0.006	32.629	-0.063	-0.063	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.043	-0.020	35.252	0.109	0.109	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.036	0.020	36.051	-0.335	-0.335	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.771	-0.850	33.805	8.661	8.661	0.000	0.000	0.000	0.000
18	C	18	ARG	1	0.913	0.965	30.445	-9.169	-9.169	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.004	0.009	26.196	0.042	0.042	0.000	0.000	0.000	0.000
20	C	20	THR	0	0.003	-0.010	24.729	0.012	0.012	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.021	0.005	19.655	-0.062	-0.062	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.021	-0.010	18.694	0.283	0.283	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.021	-0.004	13.612	0.359	0.359	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.850	0.920	13.765	-17.459	-17.459	0.000	0.000	0.000	0.000
25	C	25	ALA	0	0.056	0.018	9.406	1.293	1.293	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.037	-0.041	6.500	-1.724	-1.724	0.000	0.000	0.000	0.000
27	C	27	GLN	0	-0.026	-0.015	6.503	-0.212	-0.212	0.000	0.000	0.000	0.000
28	C	28	GLY	0	-0.017	-0.012	9.691	0.042	0.042	0.000	0.000	0.000	0.000
29	C	29	LEU	0	0.024	0.010	8.018	1.010	1.010	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.903	-0.954	11.588	16.281	16.281	0.000	0.000	0.000	0.000
31	C	31	ASN	0	0.052	0.009	15.332	-0.537	-0.537	0.000	0.000	0.000	0.000
32	C	32	PHE	0	-0.018	-0.011	12.567	-0.553	-0.553	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.020	-0.010	12.392	2.027	2.027	0.000	0.000	0.000	0.000
34	C	34	ALA	0	-0.013	0.013	14.396	-1.283	-1.283	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.012	-0.009	15.845	0.867	0.867	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.014	-0.024	15.358	-1.325	-1.325	0.000	0.000	0.000	0.000
37	C	37	GLN	0	-0.010	-0.015	19.743	-0.202	-0.202	0.000	0.000	0.000	0.000
38	C	38	GLN	0	-0.001	-0.003	20.177	0.531	0.531	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.866	0.939	22.905	-10.670	-10.670	0.000	0.000	0.000	0.000
40	C	40	PRO	0	0.045	0.014	25.920	0.267	0.267	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.003	0.007	26.466	-0.320	-0.320	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.913	0.966	26.079	-10.408	-10.408	0.000	0.000	0.000	0.000
43	C	43	ALA	0	0.049	0.026	22.710	0.460	0.460	0.000	0.000	0.000	0.000
44	C	44	PRO	0	-0.006	-0.009	18.532	-0.542	-0.542	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.876	0.945	21.485	-11.313	-11.313	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.003	0.003	18.848	0.048	0.048	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.051	-0.031	21.444	-0.776	-0.776	0.000	0.000	0.000	0.000
48	C	48	ILE	0	0.000	-0.012	20.795	-0.688	-0.688	0.000	0.000	0.000	0.000
49	C	49	TYR	0	-0.001	-0.006	19.485	0.614	0.614	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.028	0.030	18.160	0.675	0.675	0.000	0.000	0.000	0.000
51	C	51	ALA	0	0.016	0.016	18.251	-0.262	-0.262	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.011	-0.010	19.333	-0.270	-0.270	0.000	0.000	0.000	0.000
53	C	53	THR	0	0.000	0.004	22.560	-0.458	-0.458	0.000	0.000	0.000	0.000
54	C	54	LEU	0	0.014	0.017	23.789	0.389	0.389	0.000	0.000	0.000	0.000
55	C	55	GLN	0	0.070	0.043	24.275	-0.620	-0.620	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.867	0.914	26.264	-10.994	-10.994	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.061	0.029	29.128	0.151	0.151	0.000	0.000	0.000	0.000
58	C	58	VAL	0	-0.049	-0.001	26.038	0.019	0.019	0.000	0.000	0.000	0.000
59	C	59	PRO	0	0.014	0.005	29.366	-0.217	-0.217	0.000	0.000	0.000	0.000
60	C	60	SER	0	0.029	0.001	30.483	0.252	0.252	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.757	0.860	31.098	-9.720	-9.720	0.000	0.000	0.000	0.000
62	C	62	PHE	0	-0.007	0.010	25.822	0.054	0.054	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.041	0.017	26.809	-0.235	-0.235	0.000	0.000	0.000	0.000
64	C	64	GLY	0	0.010	0.004	22.997	0.257	0.257	0.000	0.000	0.000	0.000
65	C	65	SER	0	-0.029	-0.007	22.394	-0.444	-0.444	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.052	0.013	19.234	0.366	0.366	0.000	0.000	0.000	0.000
67	C	67	SER	0	-0.003	0.007	17.784	-0.289	-0.289	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.025	0.021	14.668	-0.048	-0.048	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.017	-0.003	12.135	1.252	1.252	0.000	0.000	0.000	0.000
70	C	70	GLU	-1	-0.827	-0.886	14.065	15.450	15.450	0.000	0.000	0.000	0.000
71	C	71	PHE	0	0.025	0.012	13.614	-0.630	-0.630	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.074	-0.047	18.215	-0.034	-0.034	0.000	0.000	0.000	0.000
73	C	73	LEU	0	0.000	0.014	20.877	-0.171	-0.171	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.042	-0.033	22.509	-0.286	-0.286	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.012	0.003	26.095	-0.072	-0.072	0.000	0.000	0.000	0.000
76	C	76	SER	0	-0.034	-0.045	28.729	-0.352	-0.352	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.018	-0.027	31.886	-0.313	-0.313	0.000	0.000	0.000	0.000
78	C	78	LEU	0	-0.006	0.016	29.769	0.069	0.069	0.000	0.000	0.000	0.000
79	C	79	GLN	0	-0.025	-0.037	32.795	-0.544	-0.544	0.000	0.000	0.000	0.000
80	C	80	PRO	0	0.038	0.015	33.244	0.277	0.277	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.843	-0.907	32.187	9.854	9.854	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.776	-0.865	29.222	10.466	10.466	0.000	0.000	0.000	0.000
83	C	83	PHE	0	0.009	0.030	28.164	0.433	0.433	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.046	-0.019	24.749	0.025	0.025	0.000	0.000	0.000	0.000
85	C	85	THR	0	-0.013	-0.003	20.329	-0.181	-0.181	0.000	0.000	0.000	0.000
86	C	86	TYR	0	0.004	-0.013	20.286	-0.101	-0.101	0.000	0.000	0.000	0.000
87	C	87	TYR	0	0.018	0.017	14.876	0.202	0.202	0.000	0.000	0.000	0.000
88	C	89	GLN	0	0.017	0.004	11.070	-0.723	-0.723	0.000	0.000	0.000	0.000
89	C	90	GLN	0	0.059	0.029	4.722	-2.912	-2.826	-0.001	-0.003	-0.083	0.000
90	C	91	LEU	0	-0.020	-0.020	9.900	0.108	0.108	0.000	0.000	0.000	0.000
91	C	92	ASN	0	-0.056	-0.030	10.410	0.205	0.205	0.000	0.000	0.000	0.000
92	C	93	SER	0	0.035	0.017	5.760	0.586	0.586	0.000	0.000	0.000	0.000
93	C	94	TYR	0	0.014	0.000	6.476	-2.340	-2.340	0.000	0.000	0.000	0.000
94	C	95	SER	0	-0.043	-0.037	1.556	-26.766	-37.584	23.917	-9.135	-3.964	0.070
95	C	96	LEU	0	-0.033	-0.006	4.514	1.419	1.550	-0.001	-0.028	-0.101	0.000
96	C	97	THR	0	-0.001	0.004	3.586	-4.287	-4.022	0.006	-0.057	-0.214	0.000
97	C	98	PHE	0	0.012	-0.006	6.724	-3.841	-3.841	0.000	0.000	0.000	0.000
98	C	99	GLY	0	0.008	0.004	9.143	1.352	1.352	0.000	0.000	0.000	0.000
99	C	100	PRO	0	-0.051	-0.038	11.321	-0.604	-0.604	0.000	0.000	0.000	0.000
100	C	101	GLY	0	0.004	0.017	13.466	-0.798	-0.798	0.000	0.000	0.000	0.000
101	C	102	THR	0	-0.060	-0.048	16.643	0.012	0.012	0.000	0.000	0.000	0.000
102	C	103	LYS	1	0.932	0.963	20.106	-13.631	-13.631	0.000	0.000	0.000	0.000
103	C	104	VAL	0	-0.006	-0.003	23.221	-0.139	-0.139	0.000	0.000	0.000	0.000
104	C	105	GLU	-1	-0.841	-0.904	26.545	9.624	9.624	0.000	0.000	0.000	0.000
105	C	106	ILE	0	-0.049	-0.033	30.004	-0.015	-0.015	0.000	0.000	0.000	0.000
106	C	107	LYS	1	0.879	0.935	33.041	-9.311	-9.311	0.000	0.000	0.000	0.000
107	C	108	ARG	1	0.849	0.910	36.162	-7.493	-7.493	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.888	0.936	39.532	-7.636	-7.636	0.000	0.000	0.000	0.000
109	C	110	THR	0	0.007	0.008	42.532	-0.093	-0.093	0.000	0.000	0.000	0.000
110	C	111	VAL	0	0.028	0.030	43.331	0.163	0.163	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.032	-0.017	43.911	-0.106	-0.106	0.000	0.000	0.000	0.000
112	C	113	ALA	0	0.062	0.028	45.349	0.116	0.116	0.000	0.000	0.000	0.000
113	C	114	PRO	0	-0.016	0.005	45.556	0.024	0.024	0.000	0.000	0.000	0.000
114	C	115	SER	0	0.023	0.014	47.096	-0.213	-0.213	0.000	0.000	0.000	0.000
115	C	116	VAL	0	0.007	0.007	48.340	0.101	0.101	0.000	0.000	0.000	0.000
116	C	117	PHE	0	-0.036	-0.015	49.271	-0.197	-0.197	0.000	0.000	0.000	0.000
117	C	118	ILE	0	0.020	0.003	49.841	0.100	0.100	0.000	0.000	0.000	0.000
118	C	119	PHE	0	-0.009	-0.005	48.606	-0.087	-0.087	0.000	0.000	0.000	0.000
119	C	120	PRO	0	-0.003	-0.001	52.416	0.036	0.036	0.000	0.000	0.000	0.000
120	C	121	PRO	0	-0.036	-0.013	53.944	-0.049	-0.049	0.000	0.000	0.000	0.000
121	C	122	SER	0	0.092	0.037	53.277	0.140	0.140	0.000	0.000	0.000	0.000
122	C	123	ASP	-1	-0.862	-0.920	54.581	5.383	5.383	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.905	-0.945	53.635	5.770	5.770	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.030	0.043	49.039	0.004	0.004	0.000	0.000	0.000	0.000
125	C	126	LEU	0	0.025	0.037	53.368	0.003	0.003	0.000	0.000	0.000	0.000
126	C	127	LYS	1	0.824	0.891	56.448	-5.492	-5.492	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.064	-0.043	52.696	0.026	0.026	0.000	0.000	0.000	0.000
128	C	129	GLY	0	0.004	0.009	53.917	0.062	0.062	0.000	0.000	0.000	0.000
129	C	130	THR	0	-0.076	-0.042	49.844	0.107	0.107	0.000	0.000	0.000	0.000
130	C	131	ALA	0	0.032	0.018	51.852	-0.076	-0.076	0.000	0.000	0.000	0.000
131	C	132	SER	0	-0.016	-0.043	48.031	0.142	0.142	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.035	-0.005	49.742	-0.099	-0.099	0.000	0.000	0.000	0.000
133	C	134	VAL	0	0.024	0.022	45.350	0.033	0.033	0.000	0.000	0.000	0.000
134	C	135	CYS	0	-0.049	-0.004	46.850	-0.055	-0.055	0.000	0.000	0.000	0.000
135	C	136	LEU	0	-0.023	-0.009	43.731	0.179	0.179	0.000	0.000	0.000	0.000
136	C	137	LEU	0	0.004	0.005	43.673	-0.197	-0.197	0.000	0.000	0.000	0.000
137	C	138	ASN	0	-0.021	-0.028	43.122	0.080	0.080	0.000	0.000	0.000	0.000
138	C	139	ASN	0	-0.001	-0.025	41.876	-0.118	-0.118	0.000	0.000	0.000	0.000
139	C	140	PHE	0	-0.004	0.024	40.304	-0.134	-0.134	0.000	0.000	0.000	0.000
140	C	141	TYR	0	0.068	0.017	36.033	0.174	0.174	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.018	-0.005	39.076	-0.211	-0.211	0.000	0.000	0.000	0.000
142	C	143	ARG	1	1.013	1.017	33.327	-9.021	-9.021	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.902	-0.963	37.296	8.164	8.164	0.000	0.000	0.000	0.000
144	C	145	ALA	0	-0.021	-0.002	40.521	-0.232	-0.232	0.000	0.000	0.000	0.000
145	C	146	LYS	1	0.790	0.886	40.010	-7.495	-7.495	0.000	0.000	0.000	0.000
146	C	147	VAL	0	0.012	0.003	43.992	-0.157	-0.157	0.000	0.000	0.000	0.000
147	C	148	GLN	0	-0.029	-0.010	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	149	TRP	0	-0.009	-0.014	46.963	-0.121	-0.121	0.000	0.000	0.000	0.000
149	C	150	LYS	1	0.812	0.880	51.669	-5.717	-5.717	0.000	0.000	0.000	0.000
150	C	151	VAL	0	-0.009	0.007	53.000	-0.102	-0.102	0.000	0.000	0.000	0.000
151	C	152	ASP	-1	-0.814	-0.901	51.441	6.255	6.255	0.000	0.000	0.000	0.000
152	C	153	ASN	0	-0.062	-0.036	47.250	0.115	0.115	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.004	-0.001	46.546	0.168	0.168	0.000	0.000	0.000	0.000
154	C	155	LEU	0	0.029	-0.010	40.840	0.004	0.004	0.000	0.000	0.000	0.000
155	C	156	GLN	0	-0.002	0.011	44.385	-0.027	-0.027	0.000	0.000	0.000	0.000
156	C	157	SER	0	0.021	0.005	47.064	-0.086	-0.086	0.000	0.000	0.000	0.000
157	C	158	GLY	0	0.048	0.025	43.613	-0.012	-0.012	0.000	0.000	0.000	0.000
158	C	159	ASN	0	0.050	0.021	43.354	0.165	0.165	0.000	0.000	0.000	0.000
159	C	160	SER	0	-0.007	0.000	39.494	0.019	0.019	0.000	0.000	0.000	0.000
160	C	161	GLN	0	-0.069	-0.027	39.145	0.371	0.371	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.828	-0.904	38.290	7.574	7.574	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.009	0.013	36.344	0.357	0.357	0.000	0.000	0.000	0.000
163	C	164	VAL	0	-0.011	-0.031	34.940	-0.252	-0.252	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.043	-0.017	34.249	0.174	0.174	0.000	0.000	0.000	0.000
165	C	166	GLU	-1	-0.859	-0.942	28.219	10.809	10.809	0.000	0.000	0.000	0.000
166	C	167	GLN	0	-0.014	-0.014	32.148	-0.038	-0.038	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.757	-0.849	33.726	8.372	8.372	0.000	0.000	0.000	0.000
168	C	169	SER	0	-0.039	-0.028	33.646	-0.111	-0.111	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.797	0.864	35.143	-8.268	-8.268	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.770	-0.846	38.555	7.572	7.572	0.000	0.000	0.000	0.000
171	C	172	SER	0	-0.021	-0.010	35.765	-0.123	-0.123	0.000	0.000	0.000	0.000
172	C	173	THR	0	-0.106	-0.058	37.340	0.055	0.055	0.000	0.000	0.000	0.000
173	C	174	TYR	0	-0.042	-0.044	33.548	0.151	0.151	0.000	0.000	0.000	0.000
174	C	175	SER	0	0.027	0.014	38.247	-0.351	-0.351	0.000	0.000	0.000	0.000
175	C	176	LEU	0	-0.009	0.001	38.600	0.240	0.240	0.000	0.000	0.000	0.000
176	C	177	SER	0	-0.004	-0.009	40.418	-0.177	-0.177	0.000	0.000	0.000	0.000
177	C	178	SER	0	-0.001	0.013	41.524	0.093	0.093	0.000	0.000	0.000	0.000
178	C	179	THR	0	-0.009	-0.019	42.424	-0.168	-0.168	0.000	0.000	0.000	0.000
179	C	180	LEU	0	-0.001	0.032	44.557	0.066	0.066	0.000	0.000	0.000	0.000
180	C	181	THR	0	-0.001	-0.017	45.446	0.011	0.011	0.000	0.000	0.000	0.000
181	C	182	LEU	0	0.009	0.012	48.011	0.046	0.046	0.000	0.000	0.000	0.000
182	C	183	SER	0	-0.011	-0.007	48.964	-0.054	-0.054	0.000	0.000	0.000	0.000
183	C	184	LYS	1	0.943	0.945	50.910	-6.235	-6.235	0.000	0.000	0.000	0.000
184	C	185	ALA	0	0.007	0.012	54.322	-0.094	-0.094	0.000	0.000	0.000	0.000
185	C	186	ASP	-1	-0.811	-0.886	53.638	5.831	5.831	0.000	0.000	0.000	0.000
186	C	187	TYR	0	-0.018	-0.014	54.724	-0.041	-0.041	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.773	-0.863	56.012	5.067	5.067	0.000	0.000	0.000	0.000
188	C	189	LYS	1	0.767	0.877	53.325	-5.996	-5.996	0.000	0.000	0.000	0.000
189	C	190	HIS	0	-0.002	-0.003	57.294	-0.062	-0.062	0.000	0.000	0.000	0.000
190	C	191	LYS	1	0.820	0.889	59.386	-5.048	-5.048	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.035	-0.019	58.868	-0.053	-0.053	0.000	0.000	0.000	0.000
192	C	193	TYR	0	0.017	0.017	53.084	0.110	0.110	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.004	-0.021	54.271	-0.097	-0.097	0.000	0.000	0.000	0.000
194	C	196	GLU	-1	-0.810	-0.890	50.879	5.724	5.724	0.000	0.000	0.000	0.000
195	C	197	VAL	0	0.015	0.002	47.088	0.157	0.157	0.000	0.000	0.000	0.000
196	C	198	THR	0	0.007	0.003	47.061	-0.081	-0.081	0.000	0.000	0.000	0.000
197	C	199	HIS	0	0.033	-0.004	42.767	-0.003	-0.003	0.000	0.000	0.000	0.000
198	C	200	GLN	0	0.021	0.008	42.609	-0.156	-0.156	0.000	0.000	0.000	0.000
199	C	201	GLY	0	-0.021	-0.011	47.029	-0.072	-0.072	0.000	0.000	0.000	0.000
200	C	202	LEU	0	-0.038	-0.023	48.347	-0.081	-0.081	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.011	-0.006	51.635	0.012	0.012	0.000	0.000	0.000	0.000
202	C	204	SER	0	-0.017	-0.006	54.338	-0.087	-0.087	0.000	0.000	0.000	0.000
203	C	205	PRO	0	0.024	0.006	51.798	0.065	0.065	0.000	0.000	0.000	0.000
204	C	206	VAL	0	-0.013	0.018	52.176	-0.138	-0.138	0.000	0.000	0.000	0.000
205	C	207	THR	0	0.005	-0.004	52.771	0.094	0.094	0.000	0.000	0.000	0.000
206	C	208	LYS	1	0.857	0.929	53.256	-5.987	-5.987	0.000	0.000	0.000	0.000
207	C	209	SER	0	0.022	-0.011	54.459	0.129	0.129	0.000	0.000	0.000	0.000
208	C	210	PHE	0	-0.003	-0.004	55.831	-0.050	-0.050	0.000	0.000	0.000	0.000
209	C	211	ASN	0	0.029	0.015	58.094	0.073	0.073	0.000	0.000	0.000	0.000
210	C	212	ARG	1	0.999	1.016	60.615	-5.306	-5.306	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:ASP)