FMO DATABASE

FMODB ID: JLRV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2113431.47928
FMO2-HF: Nuclear repulsion	2032017.379269
FMO2-HF: Total energy	-81414.100011
FMO2-MP2: Total energy	-81652.251924

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.
-49.388	-44.167	0.771	-2.479	-3.512	0.013

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 : -0.930 / q_NPA : -0.969

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	0.008	0.001	3.812	-2.058	-0.107	-0.018	-0.889	-1.044	0.006
4	C	4	MET	0	0.001	0.000	5.917	-2.365	-2.365	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.031	-0.021	9.157	-1.023	-1.023	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.032	-0.009	12.582	0.726	0.726	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.056	0.006	15.810	-0.478	-0.478	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.102	0.034	19.360	-0.024	-0.024	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.010	0.023	19.206	0.237	0.237	0.000	0.000	0.000	0.000
10	C	10	PHE	0	0.002	-0.015	20.419	0.249	0.249	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.004	0.005	23.910	-0.201	-0.201	0.000	0.000	0.000	0.000
12	C	12	SER	0	0.013	0.006	26.903	-0.105	-0.105	0.000	0.000	0.000	0.000
13	C	13	ALA	0	-0.011	0.005	30.299	-0.090	-0.090	0.000	0.000	0.000	0.000
14	C	14	SER	0	0.016	0.014	32.613	-0.125	-0.125	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.030	-0.029	35.195	0.083	0.083	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.034	-0.018	36.074	-0.236	-0.236	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.849	-0.911	33.663	8.659	8.659	0.000	0.000	0.000	0.000
18	C	18	ARG	1	0.973	0.976	30.620	-9.266	-9.266	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.023	0.001	26.086	0.044	0.044	0.000	0.000	0.000	0.000
20	C	20	THR	0	-0.010	-0.016	24.484	0.062	0.062	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.036	-0.009	19.670	0.007	0.007	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.010	0.013	18.100	0.172	0.172	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.041	-0.014	13.672	0.608	0.608	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.936	0.981	13.824	-17.350	-17.350	0.000	0.000	0.000	0.000
25	C	25	ALA	0	0.069	0.045	9.311	1.365	1.365	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.029	-0.020	6.671	-0.205	-0.205	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.001	-0.003	6.174	2.259	2.259	0.000	0.000	0.000	0.000
28	C	28	GLY	0	-0.031	-0.015	9.968	0.107	0.107	0.000	0.000	0.000	0.000
29	C	29	LEU	0	0.029	0.016	8.068	1.302	1.302	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.952	-0.972	11.602	16.293	16.293	0.000	0.000	0.000	0.000
31	C	31	ASN	0	0.022	-0.005	15.222	-0.236	-0.236	0.000	0.000	0.000	0.000
32	C	32	PHE	0	-0.037	-0.020	12.399	-0.638	-0.638	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.005	-0.009	12.378	1.561	1.561	0.000	0.000	0.000	0.000
34	C	34	ALA	0	0.002	0.018	14.324	-1.067	-1.067	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.040	0.018	15.994	0.676	0.676	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.026	-0.037	14.893	-1.474	-1.474	0.000	0.000	0.000	0.000
37	C	37	GLN	0	0.000	-0.014	19.649	-0.514	-0.514	0.000	0.000	0.000	0.000
38	C	38	GLN	0	0.016	0.005	19.656	0.010	0.010	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.942	0.976	22.683	-10.629	-10.629	0.000	0.000	0.000	0.000
40	C	40	PRO	0	0.083	0.033	25.300	0.382	0.382	0.000	0.000	0.000	0.000
41	C	41	GLY	0	-0.001	0.011	25.850	-0.389	-0.389	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.914	0.960	26.265	-10.470	-10.470	0.000	0.000	0.000	0.000
43	C	43	ALA	0	0.021	0.010	22.649	0.451	0.451	0.000	0.000	0.000	0.000
44	C	44	PRO	0	-0.012	-0.013	18.475	-0.489	-0.489	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.965	0.997	21.253	-11.522	-11.522	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.003	-0.002	18.878	0.126	0.126	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.061	-0.031	21.462	-0.832	-0.832	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.007	-0.007	20.575	-0.607	-0.607	0.000	0.000	0.000	0.000
49	C	49	TYR	0	0.010	0.006	19.057	0.564	0.564	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.021	0.032	17.873	0.864	0.864	0.000	0.000	0.000	0.000
51	C	51	ALA	0	0.058	0.025	17.807	-0.177	-0.177	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.016	-0.021	19.148	-0.268	-0.268	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.007	0.009	22.344	-0.433	-0.433	0.000	0.000	0.000	0.000
54	C	54	LEU	0	-0.021	-0.004	23.417	0.435	0.435	0.000	0.000	0.000	0.000
55	C	55	GLN	0	0.020	0.005	24.252	-0.324	-0.324	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.959	0.972	26.055	-10.438	-10.438	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.031	0.013	29.391	0.137	0.137	0.000	0.000	0.000	0.000
58	C	58	VAL	0	-0.085	-0.029	25.961	-0.143	-0.143	0.000	0.000	0.000	0.000
59	C	59	PRO	0	-0.002	-0.004	29.351	-0.175	-0.175	0.000	0.000	0.000	0.000
60	C	60	SER	0	0.051	0.009	30.242	0.199	0.199	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.824	0.906	31.455	-9.623	-9.623	0.000	0.000	0.000	0.000
62	C	62	PHE	0	-0.017	0.012	26.187	0.077	0.077	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.062	0.030	26.577	-0.184	-0.184	0.000	0.000	0.000	0.000
64	C	64	GLY	0	0.003	0.002	22.690	0.325	0.325	0.000	0.000	0.000	0.000
65	C	65	SER	0	-0.017	-0.007	22.241	-0.470	-0.470	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.044	0.007	19.483	0.387	0.387	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.002	0.004	17.938	-0.243	-0.243	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.041	0.031	15.307	0.004	0.004	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.025	-0.018	12.848	0.714	0.714	0.000	0.000	0.000	0.000
70	C	70	GLU	-1	-0.934	-0.961	14.126	14.896	14.896	0.000	0.000	0.000	0.000
71	C	71	PHE	0	0.023	0.008	13.368	-0.638	-0.638	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.021	-0.002	18.060	-0.036	-0.036	0.000	0.000	0.000	0.000
73	C	73	LEU	0	-0.002	0.005	21.091	-0.246	-0.246	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.036	-0.025	22.596	-0.402	-0.402	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.007	0.003	26.273	-0.078	-0.078	0.000	0.000	0.000	0.000
76	C	76	SER	0	-0.043	-0.045	28.809	-0.257	-0.257	0.000	0.000	0.000	0.000
77	C	77	SER	0	0.035	0.019	32.166	-0.262	-0.262	0.000	0.000	0.000	0.000
78	C	78	LEU	0	-0.026	-0.002	29.951	0.109	0.109	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.034	0.010	32.887	-0.490	-0.490	0.000	0.000	0.000	0.000
80	C	80	PRO	0	0.038	0.017	33.155	0.290	0.290	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.972	-0.981	32.644	9.274	9.274	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.832	-0.917	29.150	10.442	10.442	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.002	0.035	28.064	0.454	0.454	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.028	-0.018	24.593	0.050	0.050	0.000	0.000	0.000	0.000
85	C	85	THR	0	-0.022	0.003	20.721	0.167	0.167	0.000	0.000	0.000	0.000
86	C	86	TYR	0	-0.018	-0.039	20.283	0.199	0.199	0.000	0.000	0.000	0.000
87	C	87	TYR	0	0.001	0.029	14.725	0.443	0.443	0.000	0.000	0.000	0.000
88	C	89	GLN	0	0.021	0.004	10.955	-0.300	-0.300	0.000	0.000	0.000	0.000
89	C	90	GLN	0	0.061	0.030	4.387	-3.100	-3.047	-0.001	-0.003	-0.048	0.000
90	C	91	LEU	0	-0.023	-0.015	9.665	0.293	0.293	0.000	0.000	0.000	0.000
91	C	92	ASN	0	-0.044	-0.020	10.331	-0.129	-0.129	0.000	0.000	0.000	0.000
92	C	93	SER	0	0.051	0.029	5.425	0.141	0.141	0.000	0.000	0.000	0.000
93	C	94	TYR	0	0.007	-0.002	7.152	-1.920	-1.920	0.000	0.000	0.000	0.000
94	C	95	SER	0	0.007	0.009	2.843	0.936	3.794	0.788	-1.521	-2.125	0.007
95	C	96	LEU	0	-0.061	-0.012	4.825	-1.918	-1.887	-0.001	-0.008	-0.022	0.000
96	C	97	THR	0	0.018	0.008	3.683	-2.267	-1.939	0.003	-0.058	-0.273	0.000
97	C	98	PHE	0	0.005	-0.010	6.922	-3.678	-3.678	0.000	0.000	0.000	0.000
98	C	99	GLY	0	-0.010	-0.008	9.515	1.081	1.081	0.000	0.000	0.000	0.000
99	C	100	PRO	0	-0.032	-0.033	11.689	-0.448	-0.448	0.000	0.000	0.000	0.000
100	C	101	GLY	0	0.019	0.019	13.612	-0.758	-0.758	0.000	0.000	0.000	0.000
101	C	102	THR	0	-0.067	-0.047	16.762	0.010	0.010	0.000	0.000	0.000	0.000
102	C	103	LYS	1	0.924	0.960	20.175	-13.414	-13.414	0.000	0.000	0.000	0.000
103	C	104	VAL	0	0.011	0.003	23.248	-0.168	-0.168	0.000	0.000	0.000	0.000
104	C	105	GLU	-1	-0.924	-0.965	26.363	10.050	10.050	0.000	0.000	0.000	0.000
105	C	106	ILE	0	-0.037	-0.026	29.822	-0.041	-0.041	0.000	0.000	0.000	0.000
106	C	107	LYS	1	0.924	0.957	33.277	-8.940	-8.940	0.000	0.000	0.000	0.000
107	C	108	ARG	1	0.911	0.969	36.147	-7.557	-7.557	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.966	0.976	39.632	-7.611	-7.611	0.000	0.000	0.000	0.000
109	C	110	THR	0	-0.016	-0.003	42.585	-0.082	-0.082	0.000	0.000	0.000	0.000
110	C	111	VAL	0	0.021	0.011	43.284	0.172	0.172	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.039	-0.010	44.144	-0.149	-0.149	0.000	0.000	0.000	0.000
112	C	113	ALA	0	0.060	0.018	45.420	0.114	0.114	0.000	0.000	0.000	0.000
113	C	114	PRO	0	0.003	0.015	45.515	0.010	0.010	0.000	0.000	0.000	0.000
114	C	115	SER	0	-0.002	0.002	47.117	-0.207	-0.207	0.000	0.000	0.000	0.000
115	C	116	VAL	0	0.007	0.001	48.590	0.096	0.096	0.000	0.000	0.000	0.000
116	C	117	PHE	0	-0.057	-0.023	49.533	-0.182	-0.182	0.000	0.000	0.000	0.000
117	C	118	ILE	0	0.012	-0.012	50.159	0.090	0.090	0.000	0.000	0.000	0.000
118	C	119	PHE	0	-0.006	-0.001	48.170	-0.101	-0.101	0.000	0.000	0.000	0.000
119	C	120	PRO	0	-0.013	-0.016	52.440	0.046	0.046	0.000	0.000	0.000	0.000
120	C	121	PRO	0	0.007	0.018	53.274	-0.035	-0.035	0.000	0.000	0.000	0.000
121	C	122	SER	0	0.044	0.001	53.258	0.126	0.126	0.000	0.000	0.000	0.000
122	C	123	ASP	-1	-0.887	-0.923	54.746	5.486	5.486	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.917	-0.971	53.124	5.827	5.827	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.022	0.016	48.217	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	126	LEU	0	0.043	0.079	53.093	0.003	0.003	0.000	0.000	0.000	0.000
126	C	127	LYS	1	0.857	0.926	56.218	-5.530	-5.530	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.093	-0.098	52.220	0.018	0.018	0.000	0.000	0.000	0.000
128	C	129	GLY	0	0.005	0.008	53.134	0.077	0.077	0.000	0.000	0.000	0.000
129	C	130	THR	0	-0.061	-0.031	49.329	0.100	0.100	0.000	0.000	0.000	0.000
130	C	131	ALA	0	0.045	0.025	52.215	-0.058	-0.058	0.000	0.000	0.000	0.000
131	C	132	SER	0	-0.027	-0.016	48.087	0.122	0.122	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.016	0.014	50.069	-0.055	-0.055	0.000	0.000	0.000	0.000
133	C	134	VAL	0	0.015	0.013	45.654	0.071	0.071	0.000	0.000	0.000	0.000
134	C	135	CYS	0	-0.031	-0.004	46.773	-0.051	-0.051	0.000	0.000	0.000	0.000
135	C	136	LEU	0	-0.010	-0.006	44.184	0.171	0.171	0.000	0.000	0.000	0.000
136	C	137	LEU	0	0.013	0.005	43.430	-0.174	-0.174	0.000	0.000	0.000	0.000
137	C	138	ASN	0	0.020	-0.006	43.090	0.103	0.103	0.000	0.000	0.000	0.000
138	C	139	ASN	0	0.041	0.007	42.102	0.002	0.002	0.000	0.000	0.000	0.000
139	C	140	PHE	0	-0.042	-0.007	40.290	-0.145	-0.145	0.000	0.000	0.000	0.000
140	C	141	TYR	0	0.039	0.027	36.661	0.217	0.217	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.003	-0.022	39.400	-0.184	-0.184	0.000	0.000	0.000	0.000
142	C	143	ARG	1	0.999	1.000	33.108	-9.036	-9.036	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.926	-0.967	37.561	8.137	8.137	0.000	0.000	0.000	0.000
144	C	145	ALA	0	0.036	0.010	40.437	-0.198	-0.198	0.000	0.000	0.000	0.000
145	C	146	LYS	1	0.880	0.955	40.342	-7.475	-7.475	0.000	0.000	0.000	0.000
146	C	147	VAL	0	0.036	0.013	44.209	-0.153	-0.153	0.000	0.000	0.000	0.000
147	C	148	GLN	0	-0.033	-0.010	46.251	0.032	0.032	0.000	0.000	0.000	0.000
148	C	149	TRP	0	0.029	0.002	46.832	-0.136	-0.136	0.000	0.000	0.000	0.000
149	C	150	LYS	1	0.911	0.956	51.789	-5.571	-5.571	0.000	0.000	0.000	0.000
150	C	151	VAL	0	-0.019	0.000	52.754	-0.086	-0.086	0.000	0.000	0.000	0.000
151	C	152	ASP	-1	-0.862	-0.930	51.643	6.177	6.177	0.000	0.000	0.000	0.000
152	C	153	ASN	0	-0.040	-0.017	47.084	0.112	0.112	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.056	0.017	46.766	0.053	0.053	0.000	0.000	0.000	0.000
154	C	155	LEU	0	0.030	-0.010	40.505	0.017	0.017	0.000	0.000	0.000	0.000
155	C	156	GLN	0	-0.011	0.007	43.971	-0.044	-0.044	0.000	0.000	0.000	0.000
156	C	157	SER	0	0.022	0.007	46.614	-0.058	-0.058	0.000	0.000	0.000	0.000
157	C	158	GLY	0	0.028	0.022	43.124	0.018	0.018	0.000	0.000	0.000	0.000
158	C	159	ASN	0	0.059	0.020	43.289	0.124	0.124	0.000	0.000	0.000	0.000
159	C	160	SER	0	-0.059	-0.030	39.245	0.052	0.052	0.000	0.000	0.000	0.000
160	C	161	GLN	0	-0.074	-0.018	38.908	0.394	0.394	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.906	-0.971	37.932	7.670	7.670	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.056	-0.012	36.079	0.377	0.377	0.000	0.000	0.000	0.000
163	C	164	VAL	0	-0.027	-0.031	34.492	-0.224	-0.224	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.007	0.000	33.999	0.179	0.179	0.000	0.000	0.000	0.000
165	C	166	GLU	-1	-0.921	-0.973	29.009	10.711	10.711	0.000	0.000	0.000	0.000
166	C	167	GLN	0	-0.012	-0.010	31.913	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.788	-0.875	33.789	8.377	8.377	0.000	0.000	0.000	0.000
168	C	169	SER	0	-0.066	-0.049	33.767	-0.034	-0.034	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.858	0.928	35.306	-8.396	-8.396	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.782	-0.848	38.845	7.684	7.684	0.000	0.000	0.000	0.000
171	C	172	SER	0	-0.063	-0.038	36.576	-0.048	-0.048	0.000	0.000	0.000	0.000
172	C	173	THR	0	-0.145	-0.105	37.551	0.049	0.049	0.000	0.000	0.000	0.000
173	C	174	TYR	0	0.021	-0.004	33.847	0.316	0.316	0.000	0.000	0.000	0.000
174	C	175	SER	0	0.036	0.024	38.159	-0.359	-0.359	0.000	0.000	0.000	0.000
175	C	176	LEU	0	-0.044	-0.014	38.557	0.234	0.234	0.000	0.000	0.000	0.000
176	C	177	SER	0	-0.002	-0.014	40.144	-0.168	-0.168	0.000	0.000	0.000	0.000
177	C	178	SER	0	0.031	0.041	40.982	0.132	0.132	0.000	0.000	0.000	0.000
178	C	179	THR	0	-0.026	-0.024	42.331	-0.197	-0.197	0.000	0.000	0.000	0.000
179	C	180	LEU	0	0.025	0.037	44.608	0.046	0.046	0.000	0.000	0.000	0.000
180	C	181	THR	0	-0.018	-0.022	45.108	-0.012	-0.012	0.000	0.000	0.000	0.000
181	C	182	LEU	0	0.019	0.016	47.851	0.042	0.042	0.000	0.000	0.000	0.000
182	C	183	SER	0	-0.010	-0.014	48.097	-0.125	-0.125	0.000	0.000	0.000	0.000
183	C	184	LYS	1	0.943	0.951	50.495	-6.290	-6.290	0.000	0.000	0.000	0.000
184	C	185	ALA	0	-0.012	0.008	53.643	-0.107	-0.107	0.000	0.000	0.000	0.000
185	C	186	ASP	-1	-0.794	-0.879	53.931	5.756	5.756	0.000	0.000	0.000	0.000
186	C	187	TYR	0	-0.052	-0.049	54.754	-0.087	-0.087	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.739	-0.839	56.184	5.104	5.104	0.000	0.000	0.000	0.000
188	C	189	LYS	1	0.786	0.886	53.124	-6.035	-6.035	0.000	0.000	0.000	0.000
189	C	190	HIS	0	0.004	-0.007	57.114	-0.066	-0.066	0.000	0.000	0.000	0.000
190	C	191	LYS	1	0.844	0.904	58.600	-5.028	-5.028	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.062	-0.022	58.999	-0.024	-0.024	0.000	0.000	0.000	0.000
192	C	193	TYR	0	0.034	0.019	52.993	0.107	0.107	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.013	-0.030	54.293	-0.079	-0.079	0.000	0.000	0.000	0.000
194	C	196	GLU	-1	-0.950	-0.980	50.607	5.887	5.887	0.000	0.000	0.000	0.000
195	C	197	VAL	0	0.055	0.032	46.561	0.153	0.153	0.000	0.000	0.000	0.000
196	C	198	THR	0	-0.013	-0.001	46.098	-0.118	-0.118	0.000	0.000	0.000	0.000
197	C	199	HIS	0	0.042	0.003	43.132	0.006	0.006	0.000	0.000	0.000	0.000
198	C	200	GLN	0	0.021	0.004	43.476	-0.108	-0.108	0.000	0.000	0.000	0.000
199	C	201	GLY	0	-0.009	-0.001	47.390	-0.073	-0.073	0.000	0.000	0.000	0.000
200	C	202	LEU	0	-0.058	-0.033	48.675	-0.098	-0.098	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.007	-0.002	51.700	0.045	0.045	0.000	0.000	0.000	0.000
202	C	204	SER	0	0.021	0.012	54.506	-0.040	-0.040	0.000	0.000	0.000	0.000
203	C	205	PRO	0	-0.004	-0.011	51.651	0.035	0.035	0.000	0.000	0.000	0.000
204	C	206	VAL	0	-0.009	0.028	52.516	-0.113	-0.113	0.000	0.000	0.000	0.000
205	C	207	THR	0	0.010	-0.004	52.884	0.087	0.087	0.000	0.000	0.000	0.000
206	C	208	LYS	1	0.935	0.987	53.872	-5.943	-5.943	0.000	0.000	0.000	0.000
207	C	209	SER	0	0.005	-0.020	54.535	0.115	0.115	0.000	0.000	0.000	0.000
208	C	210	PHE	0	-0.031	-0.014	56.304	-0.073	-0.073	0.000	0.000	0.000	0.000
209	C	211	ASN	0	0.028	0.013	57.940	0.048	0.048	0.000	0.000	0.000	0.000
210	C	212	ARG	1	0.998	1.014	60.551	-5.338	-5.338	0.000	0.000	0.000	0.000

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