FMO DATABASE

FMODB ID: JLR69

Calculation Name: 4GW4-H-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4GW4

Chain ID: H

ChEMBL ID:

UniProt ID:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2173057.637385
FMO2-HF: Nuclear repulsion	2091720.092551
FMO2-HF: Total energy	-81337.544834
FMO2-MP2: Total energy	-81576.561187

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:1:PCA)

Summations of interaction energy for fragment #1(H:1:PCA)

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.
-1.758	0.473	0.021	-0.988	-1.262	0.001

Interaction energy analysis for fragmet #1(H:1:PCA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.030

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	3	HIS	0	0.027	0.016	3.554	-0.895	0.831	0.013	-0.792	-0.947	0.001
4	H	4	LEU	0	-0.008	-0.011	5.519	0.574	0.574	0.000	0.000	0.000	0.000
5	H	5	SER	0	-0.042	-0.004	9.254	0.321	0.321	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.044	-0.011	11.182	-0.069	-0.069	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.004	0.019	14.958	0.080	0.080	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.028	0.011	18.330	-0.013	-0.013	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.042	-0.018	20.127	-0.020	-0.020	0.000	0.000	0.000	0.000
10	H	10	ALA	0	0.027	0.021	23.103	0.024	0.024	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.016	-0.016	25.983	-0.003	-0.003	0.000	0.000	0.000	0.000
12	H	12	THR	0	0.003	0.008	29.773	0.000	0.000	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.851	0.912	32.123	0.077	0.077	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.046	0.005	35.603	-0.009	-0.009	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.012	0.003	37.198	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.005	0.006	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.016	-0.031	31.601	-0.011	-0.011	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.026	-0.004	26.256	0.014	0.014	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.859	0.905	22.815	0.269	0.269	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.026	0.010	19.544	0.017	0.017	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.016	-0.012	18.164	-0.005	-0.005	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.061	-0.021	13.755	-0.023	-0.023	0.000	0.000	0.000	0.000
23	H	23	GLU	-1	-0.788	-0.847	11.167	-0.619	-0.619	0.000	0.000	0.000	0.000
24	H	24	ALA	0	-0.012	-0.015	9.712	-0.186	-0.186	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.044	0.014	6.070	0.207	0.207	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.098	0.050	3.625	-1.625	-1.376	0.005	-0.110	-0.143	0.000
27	H	27	TYR	0	-0.049	-0.040	4.051	-0.388	-0.132	0.003	-0.086	-0.172	0.000
28	H	28	LYS	1	0.895	0.947	6.870	1.577	1.577	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.042	0.010	9.202	0.155	0.155	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.015	-0.025	12.017	0.116	0.116	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.868	-0.913	14.279	-0.748	-0.748	0.000	0.000	0.000	0.000
32	H	32	HIS	0	-0.007	0.008	12.078	-0.076	-0.076	0.000	0.000	0.000	0.000
33	H	33	PHE	0	0.007	0.007	15.212	-0.033	-0.033	0.000	0.000	0.000	0.000
34	H	34	ILE	0	0.020	0.028	13.094	-0.074	-0.074	0.000	0.000	0.000	0.000
35	H	35	HIS	0	-0.012	-0.023	16.830	0.145	0.145	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.016	-0.013	17.824	-0.063	-0.063	0.000	0.000	0.000	0.000
37	H	37	TRP	0	0.021	0.006	18.756	0.080	0.080	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.805	0.887	21.486	0.243	0.243	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.011	-0.004	22.735	-0.021	-0.021	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.037	0.027	25.001	0.010	0.010	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.001	-0.011	27.948	-0.006	-0.006	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.025	0.016	28.757	0.009	0.009	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.055	-0.020	28.790	0.004	0.004	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.053	0.031	26.612	-0.009	-0.009	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.014	-0.006	20.197	0.007	0.007	0.000	0.000	0.000	0.000
46	H	46	GLN	0	-0.011	-0.004	24.535	0.027	0.027	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.003	0.006	22.680	0.014	0.014	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.044	-0.029	23.916	0.037	0.037	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.038	-0.010	23.665	0.037	0.037	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.032	0.019	21.311	-0.043	-0.043	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.010	-0.011	19.368	0.057	0.057	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.016	0.018	19.768	-0.103	-0.103	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.023	0.021	16.369	0.065	0.065	0.000	0.000	0.000	0.000
54	H	54	LYS	1	0.950	0.985	17.899	0.698	0.698	0.000	0.000	0.000	0.000
55	H	55	THR	0	0.001	-0.005	20.662	0.032	0.032	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.005	0.005	22.649	0.034	0.034	0.000	0.000	0.000	0.000
57	H	57	GLN	0	-0.011	-0.009	23.607	0.001	0.001	0.000	0.000	0.000	0.000
58	H	58	PRO	0	0.026	0.018	24.479	-0.041	-0.041	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.029	-0.026	25.723	0.049	0.049	0.000	0.000	0.000	0.000
60	H	60	ASN	0	-0.024	-0.027	26.117	-0.014	-0.014	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.046	0.039	28.232	0.016	0.016	0.000	0.000	0.000	0.000
62	H	62	ARG	1	0.980	0.967	30.076	0.208	0.208	0.000	0.000	0.000	0.000
63	H	63	GLN	0	0.007	0.027	31.843	0.000	0.000	0.000	0.000	0.000	0.000
64	H	64	PHE	0	0.003	-0.019	28.532	0.011	0.011	0.000	0.000	0.000	0.000
65	H	65	GLN	0	0.085	0.062	31.903	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	66	GLY	0	-0.009	0.005	33.609	0.014	0.014	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.698	0.807	32.654	0.196	0.196	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.025	0.012	26.888	0.003	0.003	0.000	0.000	0.000	0.000
69	H	69	SER	0	-0.100	-0.049	27.215	0.004	0.004	0.000	0.000	0.000	0.000
70	H	70	LEU	0	0.003	0.015	22.706	-0.010	-0.010	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.015	0.003	22.835	0.014	0.014	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.860	0.912	18.271	0.447	0.447	0.000	0.000	0.000	0.000
73	H	73	GLN	0	-0.060	-0.034	18.260	0.075	0.075	0.000	0.000	0.000	0.000
74	H	74	ALA	0	0.017	0.026	15.674	-0.057	-0.057	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.002	-0.026	13.118	0.058	0.058	0.000	0.000	0.000	0.000
76	H	74	TRP	0	-0.018	-0.016	15.653	-0.032	-0.032	0.000	0.000	0.000	0.000
77	H	74	ASP	-1	-0.816	-0.885	12.855	-0.433	-0.433	0.000	0.000	0.000	0.000
78	H	75	PHE	0	-0.086	-0.042	14.164	-0.053	-0.053	0.000	0.000	0.000	0.000
79	H	76	ASP	-1	-0.898	-0.940	7.790	-1.569	-1.569	0.000	0.000	0.000	0.000
80	H	77	THR	0	-0.043	-0.040	8.633	-0.543	-0.543	0.000	0.000	0.000	0.000
81	H	78	TYR	0	-0.058	-0.028	10.567	0.276	0.276	0.000	0.000	0.000	0.000
82	H	78	SER	0	-0.006	-0.005	13.148	-0.080	-0.080	0.000	0.000	0.000	0.000
83	H	79	PHE	0	-0.025	-0.023	13.802	0.041	0.041	0.000	0.000	0.000	0.000
84	H	80	TYR	0	-0.024	-0.030	17.626	0.027	0.027	0.000	0.000	0.000	0.000
85	H	81	MET	0	0.010	0.005	20.728	-0.015	-0.015	0.000	0.000	0.000	0.000
86	H	82	ASP	-1	-0.807	-0.850	23.277	-0.245	-0.245	0.000	0.000	0.000	0.000
87	H	83	LEU	0	0.000	-0.006	26.752	-0.007	-0.007	0.000	0.000	0.000	0.000
88	H	84	LYS	1	0.944	0.984	29.222	0.186	0.186	0.000	0.000	0.000	0.000
89	H	85	ALA	0	0.013	0.007	32.979	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	86	VAL	0	-0.054	-0.004	31.171	-0.003	-0.003	0.000	0.000	0.000	0.000
91	H	87	ARG	1	0.885	0.905	33.916	0.166	0.166	0.000	0.000	0.000	0.000
92	H	88	SER	0	0.063	0.019	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
93	H	89	ASP	-1	-0.838	-0.894	33.660	-0.158	-0.158	0.000	0.000	0.000	0.000
94	H	90	ASP	-1	-0.731	-0.834	30.147	-0.204	-0.204	0.000	0.000	0.000	0.000
95	H	91	THR	0	-0.014	0.011	28.953	-0.011	-0.011	0.000	0.000	0.000	0.000
96	H	92	ALA	0	-0.020	-0.014	25.981	0.002	0.002	0.000	0.000	0.000	0.000
97	H	93	ILE	0	0.018	0.024	20.335	0.007	0.007	0.000	0.000	0.000	0.000
98	H	94	TYR	0	-0.008	-0.029	21.391	-0.019	-0.019	0.000	0.000	0.000	0.000
99	H	95	PHE	0	0.034	0.012	16.249	0.006	0.006	0.000	0.000	0.000	0.000
100	H	97	ALA	0	0.020	0.002	13.743	-0.077	-0.077	0.000	0.000	0.000	0.000
101	H	98	ARG	1	0.884	0.931	8.692	2.229	2.229	0.000	0.000	0.000	0.000
102	H	99	GLN	0	-0.037	-0.011	13.338	0.034	0.034	0.000	0.000	0.000	0.000
103	H	100	ARG	1	0.756	0.865	11.968	0.999	0.999	0.000	0.000	0.000	0.000
104	H	101	SER	0	0.010	-0.029	14.704	0.028	0.028	0.000	0.000	0.000	0.000
105	H	102	ASP	-1	-0.873	-0.942	18.165	-0.569	-0.569	0.000	0.000	0.000	0.000
106	H	103	PHE	0	-0.039	-0.026	21.263	0.042	0.042	0.000	0.000	0.000	0.000
107	H	104	TRP	0	-0.052	-0.022	20.209	0.019	0.019	0.000	0.000	0.000	0.000
108	H	105	ASP	-1	-0.737	-0.822	16.587	-0.813	-0.813	0.000	0.000	0.000	0.000
109	H	106	PHE	0	0.021	-0.006	14.888	-0.057	-0.057	0.000	0.000	0.000	0.000
110	H	107	ASP	-1	-0.784	-0.864	10.736	-1.608	-1.608	0.000	0.000	0.000	0.000
111	H	108	VAL	0	-0.008	0.000	7.399	-0.143	-0.143	0.000	0.000	0.000	0.000
112	H	109	TRP	0	-0.007	-0.019	9.976	0.189	0.189	0.000	0.000	0.000	0.000
113	H	110	GLY	0	0.043	0.023	10.476	-0.158	-0.158	0.000	0.000	0.000	0.000
114	H	111	SER	0	-0.047	-0.035	12.308	0.071	0.071	0.000	0.000	0.000	0.000
115	H	112	GLY	0	-0.004	0.008	13.762	0.088	0.088	0.000	0.000	0.000	0.000
116	H	113	THR	0	-0.056	-0.039	17.215	0.010	0.010	0.000	0.000	0.000	0.000
117	H	114	GLN	0	0.031	0.017	20.021	-0.021	-0.021	0.000	0.000	0.000	0.000
118	H	115	VAL	0	0.004	0.011	23.474	0.013	0.013	0.000	0.000	0.000	0.000
119	H	116	THR	0	0.028	0.008	26.400	-0.003	-0.003	0.000	0.000	0.000	0.000
120	H	117	VAL	0	-0.030	-0.009	29.958	0.012	0.012	0.000	0.000	0.000	0.000
121	H	118	SER	0	-0.001	-0.005	32.906	0.008	0.008	0.000	0.000	0.000	0.000
122	H	119	SER	0	0.046	0.003	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
123	H	120	ALA	0	0.003	0.033	37.366	0.005	0.005	0.000	0.000	0.000	0.000
124	H	121	SER	0	0.036	0.015	37.119	-0.006	-0.006	0.000	0.000	0.000	0.000
125	H	122	THR	0	-0.038	-0.029	34.515	-0.003	-0.003	0.000	0.000	0.000	0.000
126	H	123	LYS	1	0.864	0.931	36.615	0.011	0.011	0.000	0.000	0.000	0.000
127	H	124	GLY	0	0.040	0.030	37.195	-0.001	-0.001	0.000	0.000	0.000	0.000
128	H	125	PRO	0	-0.049	-0.021	36.624	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	126	SER	0	0.013	0.012	39.228	0.004	0.004	0.000	0.000	0.000	0.000
130	H	127	VAL	0	0.010	0.006	39.976	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	128	PHE	0	-0.003	-0.009	42.711	0.003	0.003	0.000	0.000	0.000	0.000
132	H	129	PRO	0	0.045	0.030	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
133	H	130	LEU	0	-0.032	-0.014	42.995	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	131	ALA	0	0.055	0.021	46.479	0.003	0.003	0.000	0.000	0.000	0.000
135	H	132	PRO	0	-0.034	-0.008	48.586	-0.004	-0.004	0.000	0.000	0.000	0.000
136	H	141	THR	0	-0.061	-0.045	45.588	0.000	0.000	0.000	0.000	0.000	0.000
137	H	142	ALA	0	-0.008	0.009	47.470	-0.003	-0.003	0.000	0.000	0.000	0.000
138	H	143	ALA	0	0.009	-0.003	44.245	0.001	0.001	0.000	0.000	0.000	0.000
139	H	144	LEU	0	-0.008	0.019	42.953	0.000	0.000	0.000	0.000	0.000	0.000
140	H	145	GLY	0	0.042	-0.005	41.674	0.000	0.000	0.000	0.000	0.000	0.000
141	H	146	CYS	0	-0.037	-0.011	40.221	0.002	0.002	0.000	0.000	0.000	0.000
142	H	147	LEU	0	0.023	0.035	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
143	H	148	VAL	0	-0.036	-0.025	36.375	0.005	0.005	0.000	0.000	0.000	0.000
144	H	149	LYS	1	0.900	0.912	38.426	0.019	0.019	0.000	0.000	0.000	0.000
145	H	150	ASP	-1	-0.777	-0.868	40.282	-0.020	-0.020	0.000	0.000	0.000	0.000
146	H	151	TYR	0	0.003	0.014	32.870	0.006	0.006	0.000	0.000	0.000	0.000
147	H	152	PHE	0	0.041	0.015	33.676	-0.009	-0.009	0.000	0.000	0.000	0.000
148	H	153	PRO	0	0.034	0.015	30.379	0.010	0.010	0.000	0.000	0.000	0.000
149	H	154	GLU	-1	-0.855	-0.907	28.672	-0.073	-0.073	0.000	0.000	0.000	0.000
150	H	155	PRO	0	-0.003	-0.005	25.894	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	156	VAL	0	-0.037	-0.040	28.837	0.009	0.009	0.000	0.000	0.000	0.000
152	H	157	THR	0	-0.042	0.003	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
153	H	158	VAL	0	0.019	-0.011	30.323	0.003	0.003	0.000	0.000	0.000	0.000
154	H	159	SER	0	-0.013	0.006	31.890	0.005	0.005	0.000	0.000	0.000	0.000
155	H	160	TRP	0	0.066	0.026	33.820	-0.004	-0.004	0.000	0.000	0.000	0.000
156	H	161	ASN	0	0.000	-0.019	36.442	0.004	0.004	0.000	0.000	0.000	0.000
157	H	162	SER	0	-0.011	-0.014	34.740	0.007	0.007	0.000	0.000	0.000	0.000
158	H	163	GLY	0	-0.020	-0.002	32.771	0.012	0.012	0.000	0.000	0.000	0.000
159	H	164	ALA	0	-0.036	-0.011	33.544	0.002	0.002	0.000	0.000	0.000	0.000
160	H	165	LEU	0	-0.023	-0.007	36.034	-0.004	-0.004	0.000	0.000	0.000	0.000
161	H	166	THR	0	0.007	-0.008	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
162	H	167	SER	0	0.041	0.012	34.109	-0.009	-0.009	0.000	0.000	0.000	0.000
163	H	168	GLY	0	0.033	0.017	35.633	0.000	0.000	0.000	0.000	0.000	0.000
164	H	169	VAL	0	-0.047	-0.015	34.409	-0.005	-0.005	0.000	0.000	0.000	0.000
165	H	170	HIS	0	0.001	0.010	34.164	-0.006	-0.006	0.000	0.000	0.000	0.000
166	H	171	THR	0	-0.039	-0.032	31.995	0.005	0.005	0.000	0.000	0.000	0.000
167	H	172	PHE	0	-0.013	0.004	32.384	-0.005	-0.005	0.000	0.000	0.000	0.000
168	H	173	PRO	0	0.021	0.006	30.208	0.005	0.005	0.000	0.000	0.000	0.000
169	H	174	ALA	0	-0.023	-0.012	31.262	0.005	0.005	0.000	0.000	0.000	0.000
170	H	175	VAL	0	0.005	0.007	33.097	-0.011	-0.011	0.000	0.000	0.000	0.000
171	H	176	LEU	0	-0.022	-0.009	34.647	0.007	0.007	0.000	0.000	0.000	0.000
172	H	177	GLN	0	-0.027	-0.025	36.682	0.002	0.002	0.000	0.000	0.000	0.000
173	H	178	SER	0	0.036	0.008	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
174	H	179	SER	0	0.003	0.005	42.407	-0.002	-0.002	0.000	0.000	0.000	0.000
175	H	180	GLY	0	0.004	0.004	39.093	0.001	0.001	0.000	0.000	0.000	0.000
176	H	181	LEU	0	-0.048	-0.017	37.951	0.000	0.000	0.000	0.000	0.000	0.000
177	H	182	TYR	0	-0.016	-0.014	30.724	-0.003	-0.003	0.000	0.000	0.000	0.000
178	H	183	SER	0	-0.029	-0.017	36.679	0.010	0.010	0.000	0.000	0.000	0.000
179	H	184	LEU	0	0.023	0.031	32.824	-0.007	-0.007	0.000	0.000	0.000	0.000
180	H	185	SER	0	0.002	-0.024	36.523	0.004	0.004	0.000	0.000	0.000	0.000
181	H	186	SER	0	0.011	0.024	35.885	-0.004	-0.004	0.000	0.000	0.000	0.000
182	H	187	VAL	0	0.027	0.003	37.372	0.001	0.001	0.000	0.000	0.000	0.000
183	H	188	VAL	0	0.024	0.011	38.117	0.002	0.002	0.000	0.000	0.000	0.000
184	H	189	THR	0	-0.016	0.005	40.192	-0.003	-0.003	0.000	0.000	0.000	0.000
185	H	190	VAL	0	0.017	0.004	41.934	0.004	0.004	0.000	0.000	0.000	0.000
186	H	191	PRO	0	0.056	0.029	44.629	-0.004	-0.004	0.000	0.000	0.000	0.000
187	H	192	SER	0	0.056	0.014	47.705	0.002	0.002	0.000	0.000	0.000	0.000
188	H	193	SER	0	0.018	0.015	50.773	0.000	0.000	0.000	0.000	0.000	0.000
189	H	194	SER	0	-0.013	-0.015	47.416	0.002	0.002	0.000	0.000	0.000	0.000
190	H	195	LEU	0	-0.010	-0.010	48.101	0.002	0.002	0.000	0.000	0.000	0.000
191	H	196	GLY	0	0.020	0.022	50.318	0.000	0.000	0.000	0.000	0.000	0.000
192	H	197	THR	0	-0.059	-0.026	49.757	0.001	0.001	0.000	0.000	0.000	0.000
193	H	198	GLN	0	0.000	0.007	44.102	0.005	0.005	0.000	0.000	0.000	0.000
194	H	199	THR	0	-0.007	0.013	44.128	-0.005	-0.005	0.000	0.000	0.000	0.000
195	H	200	TYR	0	0.035	0.000	42.505	0.004	0.004	0.000	0.000	0.000	0.000
196	H	201	ILE	0	-0.032	-0.026	41.014	-0.004	-0.004	0.000	0.000	0.000	0.000
197	H	202	CYM	-1	-0.796	-0.870	38.782	0.036	0.036	0.000	0.000	0.000	0.000
198	H	203	ASN	0	0.015	-0.001	36.071	0.005	0.005	0.000	0.000	0.000	0.000
199	H	204	VAL	0	0.034	0.016	34.991	0.004	0.004	0.000	0.000	0.000	0.000
200	H	205	ASN	0	-0.047	-0.026	31.922	0.012	0.012	0.000	0.000	0.000	0.000
201	H	206	HIS	1	0.843	0.890	32.221	-0.009	-0.009	0.000	0.000	0.000	0.000
202	H	207	LYS	1	1.016	0.992	25.059	-0.126	-0.126	0.000	0.000	0.000	0.000
203	H	208	PRO	0	0.023	0.022	29.472	0.007	0.007	0.000	0.000	0.000	0.000
204	H	209	SER	0	0.007	0.000	31.478	-0.008	-0.008	0.000	0.000	0.000	0.000
205	H	210	ASN	0	-0.025	-0.019	33.782	0.006	0.006	0.000	0.000	0.000	0.000
206	H	211	THR	0	0.013	0.036	34.939	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	212	LYS	1	0.952	0.969	32.216	-0.104	-0.104	0.000	0.000	0.000	0.000
208	H	213	VAL	0	-0.006	0.006	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
209	H	214	ASP	-1	-0.845	-0.906	39.163	0.057	0.057	0.000	0.000	0.000	0.000
210	H	215	LYS	1	0.870	0.926	41.452	-0.025	-0.025	0.000	0.000	0.000	0.000
211	H	216	ARG	1	0.884	0.938	43.266	-0.051	-0.051	0.000	0.000	0.000	0.000
212	H	217	VAL	0	-0.015	0.004	44.001	-0.004	-0.004	0.000	0.000	0.000	0.000

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