FMO DATABASE

FMODB ID: JLK69

Calculation Name: 1IGT-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1IGT

Chain ID: A

ChEMBL ID:

UniProt ID: P01863

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2143767.438451
FMO2-HF: Nuclear repulsion	2061306.882533
FMO2-HF: Total energy	-82460.555918
FMO2-MP2: Total energy	-82700.891077

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:1:ASP)

Summations of interaction energy for fragment #1(A: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.
-45.759	-39.897	1.136	-2.55	-4.449	0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.922 / q_NPA : -0.963

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	3	VAL	0	-0.010	-0.002	3.339	-0.619	1.501	0.020	-0.851	-1.290	0.005
4	A	4	LEU	0	0.009	-0.019	5.050	-3.712	-3.659	-0.001	-0.004	-0.048	0.000
5	A	5	THR	0	-0.039	-0.033	8.347	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.038	-0.027	11.563	-0.199	-0.199	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.073	-0.016	14.419	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.003	0.003	17.761	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.077	0.023	17.831	0.511	0.511	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.011	-0.015	19.575	0.157	0.157	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.033	-0.016	22.991	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.040	0.033	25.920	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.025	-0.013	29.577	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	0.003	31.929	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.051	0.013	34.105	0.169	0.169	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.029	-0.007	35.202	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.875	-0.939	32.561	8.803	8.803	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.031	-0.027	29.940	0.064	0.064	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.021	-0.006	25.305	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.024	-0.017	24.008	0.054	0.054	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.012	0.013	18.638	0.173	0.173	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.023	-0.024	18.219	0.083	0.083	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.006	0.024	12.387	0.408	0.408	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.018	0.025	12.791	-0.432	-0.432	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.015	0.011	9.112	1.567	1.567	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.017	0.012	6.377	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.011	0.004	4.850	-4.584	-4.584	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.047	0.020	8.782	-0.477	-0.477	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.025	-0.004	8.682	1.263	1.263	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.017	0.002	11.321	0.037	0.037	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.057	0.020	15.019	-0.716	-0.716	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.043	-0.015	12.295	-1.117	-1.117	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.014	0.012	12.181	1.695	1.695	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.049	-0.023	14.002	-1.449	-1.449	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.051	0.014	15.454	0.745	0.745	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.009	-0.024	14.350	-1.320	-1.320	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.059	0.024	18.755	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.026	0.012	19.536	0.209	0.209	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.900	0.957	22.268	-10.589	-10.589	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.006	-0.017	25.570	0.148	0.148	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.054	0.042	25.481	-0.484	-0.484	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.027	-0.005	25.773	0.306	0.306	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.025	0.010	22.697	0.409	0.409	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.026	-0.009	18.554	-0.426	-0.426	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.930	0.964	21.229	-11.813	-11.813	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.000	-0.009	19.118	0.353	0.353	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.019	-0.004	20.651	-0.630	-0.630	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.005	0.000	19.833	-0.540	-0.540	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.004	0.003	18.421	0.969	0.969	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.916	0.953	18.130	-13.792	-13.792	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.031	0.038	17.962	-0.812	-0.812	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.016	0.001	19.222	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.050	-0.028	22.465	-0.431	-0.431	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.065	0.046	23.037	0.510	0.510	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.026	-0.001	23.522	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.036	-0.005	25.516	-0.282	-0.282	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.030	-0.004	28.093	0.247	0.247	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.038	-0.021	25.311	-0.266	-0.266	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.005	0.010	28.692	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.039	-0.009	30.231	0.238	0.238	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.864	0.956	30.597	-9.439	-9.439	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.006	0.016	25.002	0.191	0.191	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.011	-0.010	26.033	-0.208	-0.208	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.009	0.018	22.041	0.271	0.271	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.001	-0.018	21.182	-0.420	-0.420	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.049	0.032	19.567	0.673	0.673	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.037	-0.037	17.863	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.015	0.005	15.533	-0.251	-0.251	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.010	-0.003	12.098	0.973	0.973	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.051	0.050	13.782	0.845	0.845	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.036	-0.028	13.637	-0.594	-0.594	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.046	-0.032	17.545	0.231	0.231	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.025	0.031	20.031	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.057	-0.037	21.660	-0.220	-0.220	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.057	0.034	24.354	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.003	0.003	27.843	-0.224	-0.224	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.044	-0.032	31.552	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.018	0.003	28.636	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.039	-0.013	32.034	-0.485	-0.485	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.070	0.027	32.059	0.278	0.278	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.941	-0.978	31.388	9.593	9.593	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.688	-0.846	27.945	10.478	10.478	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.054	-0.008	26.585	0.596	0.596	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.002	-0.016	23.772	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.033	-0.004	18.877	-0.363	-0.363	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.017	-0.035	19.139	0.101	0.101	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.028	0.001	13.823	0.263	0.263	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.006	-0.005	10.214	-0.162	-0.162	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.037	0.038	5.244	-6.327	-6.327	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.022	-0.009	9.594	1.232	1.232	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.167	-0.066	8.748	0.118	0.118	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.037	0.014	5.993	-0.918	-0.918	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.029	0.021	6.338	0.237	0.237	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.035	0.000	2.747	-5.609	-2.555	1.021	-1.559	-2.515	0.015
95	A	96	LEU	0	-0.002	0.005	5.081	0.068	0.106	-0.001	-0.003	-0.034	0.000
96	A	97	THR	0	-0.018	-0.010	2.859	-1.327	-0.730	0.097	-0.133	-0.562	0.000
97	A	98	PHE	0	0.022	-0.017	6.215	-4.161	-4.161	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.001	-0.002	8.206	2.257	2.257	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.017	0.004	10.452	-1.597	-1.597	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.045	0.009	12.452	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.054	-0.020	15.846	-0.387	-0.387	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.880	0.947	19.140	-12.423	-12.423	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.011	-0.001	22.290	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.947	-0.979	25.562	10.140	10.140	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.018	0.009	28.903	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.908	0.956	32.356	-8.921	-8.921	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.915	0.957	34.835	-7.732	-7.732	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.001	0.003	38.325	0.021	0.021	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.882	-0.956	40.163	7.747	7.747	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.054	-0.027	41.409	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.022	0.000	42.263	0.141	0.141	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.003	0.021	41.517	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.006	0.011	43.415	-0.224	-0.224	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.008	-0.003	44.602	0.116	0.116	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.081	-0.053	45.553	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.001	0.020	45.874	0.179	0.179	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.025	-0.013	46.202	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.004	0.003	47.446	0.137	0.137	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.019	0.015	47.709	0.027	0.027	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.057	0.041	47.840	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.051	0.013	50.273	0.069	0.069	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.918	-0.956	49.817	6.265	6.265	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.023	-0.014	43.977	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.016	-0.016	48.617	0.025	0.025	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.049	-0.028	51.128	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.042	-0.026	47.436	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.010	0.011	48.757	0.048	0.048	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.059	-0.029	45.647	0.094	0.094	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.017	-0.015	45.755	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.005	0.019	42.545	0.154	0.154	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.004	0.028	44.322	-0.132	-0.132	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.022	0.005	41.371	0.196	0.196	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.066	-0.029	42.156	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.021	-0.003	40.141	0.235	0.235	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.026	-0.010	39.689	-0.216	-0.216	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.057	0.004	39.887	0.379	0.379	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.003	-0.007	40.060	0.055	0.055	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.009	0.020	36.130	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.111	0.069	33.710	0.203	0.203	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.002	-0.023	34.802	-0.249	-0.249	0.000	0.000	0.000	0.000
141	A	142	LYS	1	1.020	1.006	27.619	-11.072	-11.072	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.970	-0.971	32.289	9.564	9.564	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.008	0.000	34.521	-0.308	-0.308	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.047	-0.010	35.904	0.274	0.274	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.028	0.028	38.050	-0.264	-0.264	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.889	0.944	39.328	-7.256	-7.256	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.027	0.005	40.657	-0.244	-0.244	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.825	0.907	44.252	-6.515	-6.515	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.027	0.026	46.812	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.710	-0.843	49.796	5.841	5.841	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.041	0.015	52.561	0.045	0.045	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.089	-0.073	50.377	0.024	0.024	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.916	-0.937	48.728	6.338	6.338	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.923	0.969	38.807	-7.839	-7.839	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.054	0.037	42.069	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.043	-0.052	37.656	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.038	0.035	37.280	0.241	0.241	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.050	-0.024	36.945	-0.187	-0.187	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.014	0.011	33.126	0.285	0.285	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.006	0.005	33.276	-0.403	-0.403	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.016	0.007	31.702	0.391	0.391	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.040	0.017	30.908	-0.274	-0.274	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.018	0.014	31.152	0.166	0.166	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.937	-0.971	27.184	11.583	11.583	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.091	-0.049	30.138	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.865	-0.941	32.209	8.559	8.559	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.050	-0.027	34.454	-0.114	-0.114	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.961	0.983	35.298	-7.216	-7.216	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.898	-0.943	39.026	7.501	7.501	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.036	-0.017	35.638	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.010	-0.006	35.854	0.072	0.072	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.021	0.000	29.988	0.205	0.205	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.004	-0.009	35.231	-0.391	-0.391	0.000	0.000	0.000	0.000
174	A	175	MET	0	0.005	0.005	34.847	0.283	0.283	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.030	-0.005	36.249	-0.355	-0.355	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.020	-0.001	36.656	0.179	0.179	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.026	0.002	38.132	-0.297	-0.297	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.001	0.008	39.073	0.204	0.204	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.018	-0.014	38.856	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.008	0.000	42.034	0.083	0.083	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.052	0.029	44.892	0.022	0.022	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.957	0.972	47.081	-5.945	-5.945	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.853	-0.926	50.430	6.099	6.099	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.941	-0.995	47.229	6.618	6.618	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.012	0.002	49.077	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.896	-0.970	50.583	5.714	5.714	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.889	0.956	51.138	-6.273	-6.273	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.811	0.924	50.421	-6.310	-6.310	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.061	-0.042	54.558	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.009	-0.002	54.254	0.029	0.029	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.016	-0.004	48.382	0.163	0.163	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.012	-0.012	48.393	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.889	-0.958	44.992	6.626	6.626	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.036	0.004	42.527	0.224	0.224	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.062	-0.035	40.901	-0.117	-0.117	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.080	0.025	38.331	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.929	0.984	38.938	-7.791	-7.791	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.030	-0.044	41.837	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.035	-0.012	44.444	-0.224	-0.224	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.003	0.009	45.851	0.121	0.121	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.023	-0.015	47.743	0.015	0.015	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.004	-0.013	46.328	0.036	0.036	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.034	0.038	45.908	-0.155	-0.155	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.014	0.004	46.912	0.145	0.145	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.926	0.970	48.698	-6.325	-6.325	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.021	-0.011	49.665	0.078	0.078	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.005	-0.004	49.275	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	210	ASN	0	0.065	0.028	53.802	0.163	0.163	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.881	0.948	54.549	-5.765	-5.765	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.089	-0.057	56.356	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.901	-0.915	59.266	5.028	5.028	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.015	-0.001	54.942	-0.023	-0.023	0.000	0.000	0.000	0.000

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