FMO DATABASE

FMODB ID: G6N91

Calculation Name: 3V47-D-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 3V47

Chain ID: D

ChEMBL ID:

UniProt ID: Q06971

Base Structure: X-ray

Registration Date: 2023-06-21

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3045613.093815
FMO2-HF: Nuclear repulsion	2938798.067404
FMO2-HF: Total energy	-106815.026411
FMO2-MP2: Total energy	-107130.367773

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(D:62:GLN)

Summations of interaction energy for fragment #1(D:62:GLN)

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.
-8.52	-6.213	3.462	-2.482	-3.286	-0.001

Interaction energy analysis for fragmet #1(D:62:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.020

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	D	64	SER	0	0.087	0.024	3.854	-1.271	0.045	-0.015	-0.573	-0.727	0.000
4	D	65	ARG	1	0.889	0.948	2.086	-3.728	-3.956	3.456	-1.683	-1.544	-0.001
5	D	66	ASN	0	0.100	0.038	3.354	1.033	2.013	0.024	-0.201	-0.803	0.000
6	D	67	ALA	0	0.013	0.024	4.716	0.200	0.280	-0.001	-0.010	-0.069	0.000
7	D	68	ASN	0	-0.003	-0.002	7.118	-0.090	-0.090	0.000	0.000	0.000	0.000
8	D	69	ASP	-1	-0.913	-0.942	6.404	2.473	2.473	0.000	0.000	0.000	0.000
9	D	70	GLY	0	-0.029	-0.024	8.682	-0.097	-0.097	0.000	0.000	0.000	0.000
10	D	71	ILE	0	0.020	0.013	10.633	-0.049	-0.049	0.000	0.000	0.000	0.000
11	D	72	SER	0	0.012	0.014	11.889	-0.034	-0.034	0.000	0.000	0.000	0.000
12	D	73	ILE	0	-0.020	-0.001	10.937	-0.050	-0.050	0.000	0.000	0.000	0.000
13	D	74	ALA	0	0.012	0.018	14.556	-0.057	-0.057	0.000	0.000	0.000	0.000
14	D	75	GLN	0	0.045	0.012	16.456	0.022	0.022	0.000	0.000	0.000	0.000
15	D	76	THR	0	-0.077	-0.043	16.816	-0.011	-0.011	0.000	0.000	0.000	0.000
16	D	77	THR	0	-0.034	-0.037	18.133	-0.026	-0.026	0.000	0.000	0.000	0.000
17	D	78	GLU	-1	-0.908	-0.948	20.466	0.138	0.138	0.000	0.000	0.000	0.000
18	D	79	GLY	0	-0.003	-0.005	22.163	-0.017	-0.017	0.000	0.000	0.000	0.000
19	D	80	ALA	0	0.011	0.006	23.341	-0.015	-0.015	0.000	0.000	0.000	0.000
20	D	81	LEU	0	0.027	-0.001	23.845	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	82	ASN	0	-0.045	-0.008	26.587	-0.006	-0.006	0.000	0.000	0.000	0.000
22	D	83	GLU	-1	-0.903	-0.957	27.983	0.180	0.180	0.000	0.000	0.000	0.000
23	D	84	ILE	0	-0.020	-0.009	27.988	-0.011	-0.011	0.000	0.000	0.000	0.000
24	D	85	ASN	0	0.012	0.000	30.538	-0.020	-0.020	0.000	0.000	0.000	0.000
25	D	86	ASN	0	-0.011	-0.018	32.416	-0.017	-0.017	0.000	0.000	0.000	0.000
26	D	87	ASN	0	0.000	0.004	33.160	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	88	LEU	0	0.011	0.014	33.337	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	89	GLN	0	0.022	0.008	36.217	-0.008	-0.008	0.000	0.000	0.000	0.000
29	D	90	ARG	1	0.838	0.926	38.353	-0.081	-0.081	0.000	0.000	0.000	0.000
30	D	91	VAL	0	-0.006	-0.008	39.272	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	92	ARG	1	0.849	0.897	40.709	-0.026	-0.026	0.000	0.000	0.000	0.000
32	D	93	GLU	-1	-0.934	-0.966	42.509	0.037	0.037	0.000	0.000	0.000	0.000
33	D	94	LEU	0	-0.036	-0.007	43.125	-0.002	-0.002	0.000	0.000	0.000	0.000
34	D	95	SER	0	0.015	-0.004	45.133	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	96	VAL	0	-0.009	-0.009	46.239	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	97	GLN	0	-0.015	0.005	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	98	ALA	0	-0.013	-0.009	49.904	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	99	THR	0	-0.064	-0.020	50.658	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	100	ASN	0	-0.029	-0.027	52.145	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	101	GLY	0	-0.004	0.020	54.077	0.000	0.000	0.000	0.000	0.000	0.000
41	D	102	THR	0	-0.070	-0.043	55.663	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	103	ASN	0	-0.047	-0.029	54.034	0.004	0.004	0.000	0.000	0.000	0.000
43	D	104	SER	0	-0.035	-0.021	57.580	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	105	ASP	-1	-0.864	-0.960	57.353	0.028	0.028	0.000	0.000	0.000	0.000
45	D	106	SER	0	-0.018	-0.019	56.433	0.002	0.002	0.000	0.000	0.000	0.000
46	D	107	ASP	-1	-0.827	-0.894	54.700	0.043	0.043	0.000	0.000	0.000	0.000
47	D	108	LEU	0	0.001	-0.003	52.678	0.002	0.002	0.000	0.000	0.000	0.000
48	D	109	LYS	1	0.886	0.951	50.680	-0.047	-0.047	0.000	0.000	0.000	0.000
49	D	110	SER	0	0.032	0.021	50.455	0.004	0.004	0.000	0.000	0.000	0.000
50	D	111	ILE	0	0.000	0.005	47.576	0.004	0.004	0.000	0.000	0.000	0.000
51	D	112	GLN	0	0.011	0.006	45.315	0.001	0.001	0.000	0.000	0.000	0.000
52	D	113	ASP	-1	-0.894	-0.946	45.848	0.059	0.059	0.000	0.000	0.000	0.000
53	D	114	GLU	-1	-0.805	-0.879	43.139	0.079	0.079	0.000	0.000	0.000	0.000
54	D	115	ILE	0	-0.016	-0.022	42.229	0.004	0.004	0.000	0.000	0.000	0.000
55	D	116	GLN	0	-0.029	-0.009	40.883	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	117	GLN	0	-0.002	-0.004	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	118	ARG	1	0.808	0.893	37.854	-0.085	-0.085	0.000	0.000	0.000	0.000
58	D	119	LEU	0	-0.005	-0.006	36.373	0.005	0.005	0.000	0.000	0.000	0.000
59	D	120	GLU	-1	-0.902	-0.959	35.636	0.088	0.088	0.000	0.000	0.000	0.000
60	D	121	GLU	-1	-0.911	-0.958	34.192	0.125	0.125	0.000	0.000	0.000	0.000
61	D	122	ILE	0	-0.034	-0.010	31.467	0.013	0.013	0.000	0.000	0.000	0.000
62	D	123	ASP	-1	-0.761	-0.886	30.709	0.090	0.090	0.000	0.000	0.000	0.000
63	D	124	ARG	1	0.892	0.951	28.252	-0.179	-0.179	0.000	0.000	0.000	0.000
64	D	125	VAL	0	-0.008	-0.007	26.704	0.021	0.021	0.000	0.000	0.000	0.000
65	D	126	SER	0	0.003	0.003	26.181	0.028	0.028	0.000	0.000	0.000	0.000
66	D	127	ASN	0	-0.029	-0.012	25.596	0.016	0.016	0.000	0.000	0.000	0.000
67	D	128	GLN	0	-0.090	-0.040	25.333	0.041	0.041	0.000	0.000	0.000	0.000
68	D	129	THR	0	-0.015	-0.019	21.097	0.044	0.044	0.000	0.000	0.000	0.000
69	D	130	GLN	0	-0.063	-0.038	18.743	0.017	0.017	0.000	0.000	0.000	0.000
70	D	131	PHE	0	0.031	0.018	10.782	0.006	0.006	0.000	0.000	0.000	0.000
71	D	132	ASN	0	-0.004	-0.006	10.414	-0.105	-0.105	0.000	0.000	0.000	0.000
72	D	133	GLY	0	0.002	0.008	13.530	0.050	0.050	0.000	0.000	0.000	0.000
73	D	134	VAL	0	-0.017	-0.007	13.289	-0.115	-0.115	0.000	0.000	0.000	0.000
74	D	135	LYS	1	0.913	0.953	16.334	-0.257	-0.257	0.000	0.000	0.000	0.000
75	D	136	VAL	0	0.004	-0.006	17.244	-0.045	-0.045	0.000	0.000	0.000	0.000
76	D	137	LEU	0	0.045	0.031	19.697	-0.035	-0.035	0.000	0.000	0.000	0.000
77	D	138	SER	0	-0.017	0.002	21.529	-0.025	-0.025	0.000	0.000	0.000	0.000
78	D	139	GLN	0	-0.029	-0.040	20.876	-0.013	-0.013	0.000	0.000	0.000	0.000
79	D	140	ASP	-1	-0.862	-0.912	21.637	-0.042	-0.042	0.000	0.000	0.000	0.000
80	D	141	ASN	0	-0.067	-0.037	15.181	-0.077	-0.077	0.000	0.000	0.000	0.000
81	D	142	GLN	0	-0.025	-0.009	16.667	-0.043	-0.043	0.000	0.000	0.000	0.000
82	D	143	MET	0	0.006	0.014	10.864	-0.059	-0.059	0.000	0.000	0.000	0.000
83	D	144	LYS	1	0.948	0.976	10.089	1.088	1.088	0.000	0.000	0.000	0.000
84	D	145	ILE	0	0.019	0.012	7.044	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	146	GLN	0	-0.025	-0.024	4.575	-0.028	0.161	-0.001	-0.009	-0.180	0.000
86	D	147	VAL	0	-0.005	-0.015	5.125	-0.716	-0.746	-0.001	-0.006	0.037	0.000
87	D	148	GLY	0	0.002	-0.008	6.890	0.647	0.647	0.000	0.000	0.000	0.000
88	D	149	ALA	0	-0.051	-0.025	5.045	-1.063	-1.063	0.000	0.000	0.000	0.000
89	D	150	ASN	0	0.000	0.008	6.104	-0.820	-0.820	0.000	0.000	0.000	0.000
90	D	151	ASP	-1	-0.885	-0.948	5.591	-5.660	-5.660	0.000	0.000	0.000	0.000
91	D	152	GLY	0	-0.046	-0.030	7.902	0.500	0.500	0.000	0.000	0.000	0.000
92	D	153	GLU	-1	-0.941	-0.948	9.175	-0.875	-0.875	0.000	0.000	0.000	0.000
93	D	154	THR	0	-0.067	-0.034	8.514	-0.390	-0.390	0.000	0.000	0.000	0.000
94	D	155	ILE	0	0.022	0.021	10.459	0.237	0.237	0.000	0.000	0.000	0.000
95	D	156	THR	0	-0.027	-0.033	12.041	-0.013	-0.013	0.000	0.000	0.000	0.000
96	D	157	ILE	0	0.000	0.009	12.521	0.047	0.047	0.000	0.000	0.000	0.000
97	D	158	ASP	-1	-0.905	-0.958	15.973	-0.166	-0.166	0.000	0.000	0.000	0.000
98	D	159	LEU	0	-0.036	0.000	16.245	0.040	0.040	0.000	0.000	0.000	0.000
99	D	160	GLN	0	0.056	0.018	20.182	-0.012	-0.012	0.000	0.000	0.000	0.000
100	D	161	LYS	1	0.803	0.889	23.768	-0.007	-0.007	0.000	0.000	0.000	0.000
101	D	162	ILE	0	-0.030	-0.017	25.283	-0.016	-0.016	0.000	0.000	0.000	0.000
102	D	163	ASP	-1	-0.800	-0.868	28.057	0.070	0.070	0.000	0.000	0.000	0.000
103	D	164	VAL	0	0.046	0.017	30.830	-0.013	-0.013	0.000	0.000	0.000	0.000
104	D	165	LYS	1	0.981	1.002	33.702	-0.022	-0.022	0.000	0.000	0.000	0.000
105	D	166	SER	0	-0.140	-0.075	29.791	-0.008	-0.008	0.000	0.000	0.000	0.000
106	D	167	LEU	0	-0.030	-0.024	31.141	-0.012	-0.012	0.000	0.000	0.000	0.000
107	D	168	GLY	0	-0.006	0.006	34.295	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	169	LEU	0	-0.044	-0.026	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	170	ASP	-1	-0.832	-0.922	37.967	0.039	0.039	0.000	0.000	0.000	0.000
110	D	171	GLY	0	-0.056	-0.023	39.984	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	172	PHE	0	-0.062	-0.009	41.849	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	173	ASN	0	-0.013	-0.033	43.629	0.005	0.005	0.000	0.000	0.000	0.000
113	D	174	VAL	0	0.052	0.024	46.740	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	175	ASN	0	-0.005	-0.018	49.376	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	176	GLY	0	0.036	0.040	51.309	0.000	0.000	0.000	0.000	0.000	0.000
116	D	177	PRO	0	-0.035	-0.030	52.848	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	178	LYS	1	0.870	0.945	53.218	-0.022	-0.022	0.000	0.000	0.000	0.000
118	D	179	GLU	-1	-0.788	-0.886	56.989	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	180	ALA	0	-0.008	-0.014	59.418	0.001	0.001	0.000	0.000	0.000	0.000
120	D	181	THR	0	0.082	0.065	62.280	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	182	VAL	0	0.047	-0.001	64.902	0.001	0.001	0.000	0.000	0.000	0.000
122	D	183	GLY	0	-0.031	-0.008	67.110	0.001	0.001	0.000	0.000	0.000	0.000
123	D	184	ASP	-1	-0.856	-0.929	61.802	0.013	0.013	0.000	0.000	0.000	0.000
124	D	185	LEU	0	-0.036	0.006	65.365	0.001	0.001	0.000	0.000	0.000	0.000
125	D	186	LYS	1	0.943	0.954	68.138	-0.007	-0.007	0.000	0.000	0.000	0.000
126	D	187	SER	0	-0.059	-0.032	66.134	0.001	0.001	0.000	0.000	0.000	0.000
127	D	188	SER	0	-0.068	-0.052	64.872	0.001	0.001	0.000	0.000	0.000	0.000
128	D	189	PHE	0	-0.028	0.011	66.064	0.001	0.001	0.000	0.000	0.000	0.000
129	D	190	LYS	1	0.962	0.990	70.086	-0.018	-0.018	0.000	0.000	0.000	0.000
130	D	191	ASN	0	-0.045	-0.059	73.601	0.000	0.000	0.000	0.000	0.000	0.000
131	D	192	VAL	0	0.022	0.034	71.646	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	193	THR	0	-0.008	-0.004	74.934	0.000	0.000	0.000	0.000	0.000	0.000
133	D	194	GLY	0	0.060	0.021	76.683	0.000	0.000	0.000	0.000	0.000	0.000
134	D	195	TYR	0	0.005	-0.004	78.203	0.000	0.000	0.000	0.000	0.000	0.000
135	D	196	ASP	-1	-0.871	-0.928	75.690	0.002	0.002	0.000	0.000	0.000	0.000
136	D	197	THR	0	-0.002	-0.016	77.649	0.000	0.000	0.000	0.000	0.000	0.000
137	D	198	TYR	0	0.030	-0.006	77.718	0.000	0.000	0.000	0.000	0.000	0.000
138	D	199	ALA	0	-0.001	-0.004	81.002	0.000	0.000	0.000	0.000	0.000	0.000
139	D	200	ALA	0	0.050	0.044	82.547	0.000	0.000	0.000	0.000	0.000	0.000
140	D	201	GLY	0	0.021	0.020	84.229	0.000	0.000	0.000	0.000	0.000	0.000
141	D	202	ALA	0	-0.022	-0.025	84.902	0.000	0.000	0.000	0.000	0.000	0.000
142	D	203	ASP	-1	-0.864	-0.919	87.368	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	204	LYS	1	0.839	0.917	82.523	0.006	0.006	0.000	0.000	0.000	0.000
144	D	205	TYR	0	0.043	0.018	84.102	0.001	0.001	0.000	0.000	0.000	0.000
145	D	206	ARG	1	0.910	0.970	82.286	0.000	0.000	0.000	0.000	0.000	0.000
146	D	207	VAL	0	-0.016	-0.013	80.589	0.000	0.000	0.000	0.000	0.000	0.000
147	D	208	ASP	-1	-0.878	-0.921	80.241	0.006	0.006	0.000	0.000	0.000	0.000
148	D	209	ILE	0	-0.015	-0.016	75.160	0.000	0.000	0.000	0.000	0.000	0.000
149	D	210	ASN	0	-0.039	-0.020	77.203	0.001	0.001	0.000	0.000	0.000	0.000
150	D	211	SER	0	-0.055	-0.035	79.559	0.000	0.000	0.000	0.000	0.000	0.000
151	D	212	GLY	0	-0.001	0.009	82.141	0.000	0.000	0.000	0.000	0.000	0.000
152	D	213	ALA	0	-0.032	-0.009	83.032	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	214	VAL	0	0.010	0.014	84.817	0.000	0.000	0.000	0.000	0.000	0.000
154	D	215	VAL	0	-0.026	-0.024	86.305	0.000	0.000	0.000	0.000	0.000	0.000
155	D	216	THR	0	0.061	0.025	86.976	0.000	0.000	0.000	0.000	0.000	0.000
156	D	217	ASP	-1	-0.983	-0.997	82.583	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	218	ALA	0	0.020	0.007	86.033	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	219	VAL	0	-0.054	-0.039	87.313	0.000	0.000	0.000	0.000	0.000	0.000
159	D	220	ALA	0	-0.022	-0.020	88.815	0.001	0.001	0.000	0.000	0.000	0.000
160	D	221	PRO	0	-0.039	0.001	88.129	0.000	0.000	0.000	0.000	0.000	0.000
161	D	222	ASP	-1	-0.814	-0.919	90.531	0.000	0.000	0.000	0.000	0.000	0.000
162	D	223	LYS	1	0.774	0.893	90.031	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	224	VAL	0	0.025	0.022	89.680	0.000	0.000	0.000	0.000	0.000	0.000
164	D	225	TYR	0	-0.021	-0.026	92.015	0.001	0.001	0.000	0.000	0.000	0.000
165	D	226	VAL	0	0.025	0.030	91.651	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	227	ASN	0	-0.017	-0.033	93.817	0.000	0.000	0.000	0.000	0.000	0.000
167	D	228	ALA	0	-0.031	-0.021	95.012	0.000	0.000	0.000	0.000	0.000	0.000
168	D	229	ALA	0	-0.054	-0.021	95.980	0.000	0.000	0.000	0.000	0.000	0.000
169	D	230	ASN	0	-0.100	-0.058	95.795	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	231	GLY	0	0.050	0.030	91.823	0.000	0.000	0.000	0.000	0.000	0.000
171	D	232	GLN	0	-0.006	0.014	91.258	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	233	LEU	0	-0.004	-0.012	87.638	0.001	0.001	0.000	0.000	0.000	0.000
173	D	234	THR	0	0.020	0.023	92.330	0.000	0.000	0.000	0.000	0.000	0.000
174	D	235	THR	0	0.067	0.022	93.436	0.000	0.000	0.000	0.000	0.000	0.000
175	D	236	ASP	-1	-0.994	-0.983	95.587	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	237	ASP	-1	-0.990	-0.993	98.341	0.002	0.002	0.000	0.000	0.000	0.000
177	D	347	ASN	0	0.009	0.000	97.715	0.000	0.000	0.000	0.000	0.000	0.000
178	D	348	GLU	-1	-0.852	-0.934	93.796	0.002	0.002	0.000	0.000	0.000	0.000
179	D	349	SER	0	-0.003	-0.013	91.133	0.000	0.000	0.000	0.000	0.000	0.000
180	D	350	ALA	0	-0.016	0.019	89.077	0.000	0.000	0.000	0.000	0.000	0.000
181	D	351	LYS	1	0.940	0.960	85.312	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	352	LEU	0	0.039	0.010	78.325	0.000	0.000	0.000	0.000	0.000	0.000
183	D	353	SER	0	0.029	0.016	82.915	0.000	0.000	0.000	0.000	0.000	0.000
184	D	354	ASP	-1	-0.851	-0.936	84.077	0.000	0.000	0.000	0.000	0.000	0.000
185	D	355	LEU	0	-0.031	-0.010	82.820	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	356	GLU	-1	-0.923	-0.975	78.782	-0.002	-0.002	0.000	0.000	0.000	0.000
187	D	357	ALA	0	-0.014	0.006	82.403	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	358	ASN	0	-0.083	-0.041	85.565	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	359	ASN	0	-0.084	-0.040	82.286	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	360	ALA	0	-0.006	0.006	81.997	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	361	VAL	0	-0.029	-0.018	76.654	0.000	0.000	0.000	0.000	0.000	0.000
192	D	362	LYS	1	0.860	0.940	72.985	0.001	0.001	0.000	0.000	0.000	0.000
193	D	363	GLY	0	0.001	0.006	75.378	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	364	GLU	-1	-0.973	-1.001	71.388	-0.005	-0.005	0.000	0.000	0.000	0.000
195	D	365	SER	0	-0.046	-0.013	73.115	0.000	0.000	0.000	0.000	0.000	0.000
196	D	366	LYS	1	0.933	0.974	74.254	0.002	0.002	0.000	0.000	0.000	0.000
197	D	367	ILE	0	-0.026	-0.012	72.324	0.001	0.001	0.000	0.000	0.000	0.000
198	D	368	THR	0	0.007	0.013	73.795	0.000	0.000	0.000	0.000	0.000	0.000
199	D	369	VAL	0	0.006	-0.001	69.786	0.001	0.001	0.000	0.000	0.000	0.000
200	D	370	ASN	0	-0.045	-0.036	70.335	0.000	0.000	0.000	0.000	0.000	0.000
201	D	371	GLY	0	0.002	0.006	74.054	0.000	0.000	0.000	0.000	0.000	0.000
202	D	372	ALA	0	-0.013	-0.007	72.457	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	373	GLU	-1	-0.928	-0.957	73.677	0.002	0.002	0.000	0.000	0.000	0.000
204	D	374	TYR	0	-0.012	-0.014	68.183	-0.001	-0.001	0.000	0.000	0.000	0.000
205	D	375	THR	0	-0.025	-0.007	70.921	0.000	0.000	0.000	0.000	0.000	0.000
206	D	376	ALA	0	0.035	0.010	69.439	0.000	0.000	0.000	0.000	0.000	0.000
207	D	377	ASN	0	0.042	0.037	65.762	0.000	0.000	0.000	0.000	0.000	0.000
208	D	378	ALA	0	0.062	0.036	69.858	0.001	0.001	0.000	0.000	0.000	0.000
209	D	379	THR	0	-0.006	-0.023	66.701	0.001	0.001	0.000	0.000	0.000	0.000
210	D	380	GLY	0	-0.046	-0.004	67.957	0.001	0.001	0.000	0.000	0.000	0.000
211	D	381	ASP	-1	-0.938	-0.976	62.396	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	382	LYS	1	0.871	0.941	59.949	0.005	0.005	0.000	0.000	0.000	0.000
213	D	383	ILE	0	0.018	-0.004	64.714	0.000	0.000	0.000	0.000	0.000	0.000
214	D	384	THR	0	-0.033	-0.026	65.306	0.000	0.000	0.000	0.000	0.000	0.000
215	D	385	LEU	0	0.061	0.028	66.998	0.000	0.000	0.000	0.000	0.000	0.000
216	D	386	ALA	0	-0.014	-0.020	67.699	0.000	0.000	0.000	0.000	0.000	0.000
217	D	387	GLY	0	0.009	0.005	67.281	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	388	LYS	1	0.861	0.945	63.232	0.001	0.001	0.000	0.000	0.000	0.000
219	D	389	THR	0	0.053	0.024	60.323	0.001	0.001	0.000	0.000	0.000	0.000
220	D	390	MET	0	-0.070	-0.026	61.782	0.000	0.000	0.000	0.000	0.000	0.000
221	D	391	PHE	0	0.022	0.003	55.814	0.000	0.000	0.000	0.000	0.000	0.000
222	D	392	ILE	0	0.000	0.005	60.498	0.001	0.001	0.000	0.000	0.000	0.000
223	D	393	ASP	-1	-0.934	-0.975	57.566	0.024	0.024	0.000	0.000	0.000	0.000
224	D	394	LYS	1	0.992	0.979	58.017	-0.022	-0.022	0.000	0.000	0.000	0.000
225	D	395	THR	0	-0.039	-0.026	57.394	0.002	0.002	0.000	0.000	0.000	0.000
226	D	396	ALA	0	0.049	0.006	56.235	0.000	0.000	0.000	0.000	0.000	0.000
227	D	397	SER	0	-0.036	-0.020	58.041	0.000	0.000	0.000	0.000	0.000	0.000
228	D	398	GLY	0	0.031	0.019	61.333	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	399	VAL	0	-0.030	0.007	63.280	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	400	SER	0	0.053	0.032	62.764	0.000	0.000	0.000	0.000	0.000	0.000
231	D	401	THR	0	-0.042	-0.024	62.414	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	402	LEU	0	-0.003	0.010	63.051	0.000	0.000	0.000	0.000	0.000	0.000
233	D	403	ILE	0	-0.023	-0.007	57.924	0.000	0.000	0.000	0.000	0.000	0.000
234	D	404	ASN	0	0.070	0.028	61.564	0.001	0.001	0.000	0.000	0.000	0.000
235	D	405	GLU	-1	-0.859	-0.944	56.873	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	406	ASP	-1	-0.915	-0.963	56.293	-0.001	-0.001	0.000	0.000	0.000	0.000
237	D	407	ALA	0	-0.045	-0.017	55.608	0.001	0.001	0.000	0.000	0.000	0.000
238	D	408	ALA	0	-0.002	0.006	55.658	0.003	0.003	0.000	0.000	0.000	0.000
239	D	409	ALA	0	-0.006	0.007	52.125	0.002	0.002	0.000	0.000	0.000	0.000
240	D	410	ALA	0	-0.030	-0.027	49.088	0.000	0.000	0.000	0.000	0.000	0.000
241	D	411	LYS	1	0.908	0.955	48.797	-0.017	-0.017	0.000	0.000	0.000	0.000
242	D	412	LYS	1	0.945	0.992	50.106	0.000	0.000	0.000	0.000	0.000	0.000
243	D	413	SER	0	-0.009	0.001	50.123	0.001	0.001	0.000	0.000	0.000	0.000
244	D	414	THR	0	-0.042	-0.005	44.825	-0.002	-0.002	0.000	0.000	0.000	0.000
245	D	415	ALA	0	0.013	0.011	48.232	0.000	0.000	0.000	0.000	0.000	0.000
246	D	416	ASN	0	-0.035	-0.024	46.829	-0.002	-0.002	0.000	0.000	0.000	0.000
247	D	417	PRO	0	0.107	0.051	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
248	D	418	LEU	0	0.059	0.003	43.809	0.001	0.001	0.000	0.000	0.000	0.000
249	D	419	ALA	0	0.004	0.015	42.700	0.000	0.000	0.000	0.000	0.000	0.000
250	D	420	SER	0	0.013	0.006	41.251	-0.004	-0.004	0.000	0.000	0.000	0.000
251	D	421	ILE	0	0.015	0.008	38.640	0.000	0.000	0.000	0.000	0.000	0.000
252	D	422	ASP	-1	-0.784	-0.865	37.919	0.014	0.014	0.000	0.000	0.000	0.000
253	D	423	SER	0	-0.060	-0.022	37.318	-0.005	-0.005	0.000	0.000	0.000	0.000
254	D	424	ALA	0	0.034	0.015	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	425	LEU	0	-0.014	-0.022	33.361	0.002	0.002	0.000	0.000	0.000	0.000
256	D	426	SER	0	-0.046	-0.013	33.045	-0.002	-0.002	0.000	0.000	0.000	0.000
257	D	427	LYS	1	0.964	0.991	29.819	0.015	0.015	0.000	0.000	0.000	0.000
258	D	428	VAL	0	-0.018	-0.009	28.632	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	429	ASP	-1	-0.877	-0.940	28.059	0.010	0.010	0.000	0.000	0.000	0.000
260	D	430	ALA	0	0.001	0.002	28.385	-0.004	-0.004	0.000	0.000	0.000	0.000
261	D	431	VAL	0	0.017	0.013	23.083	-0.013	-0.013	0.000	0.000	0.000	0.000
262	D	432	ARG	1	0.933	0.961	23.598	-0.028	-0.028	0.000	0.000	0.000	0.000
263	D	433	SER	0	-0.034	-0.021	24.183	0.004	0.004	0.000	0.000	0.000	0.000
264	D	434	SER	0	-0.004	-0.005	22.056	-0.012	-0.012	0.000	0.000	0.000	0.000
265	D	435	LEU	0	-0.020	0.001	18.592	-0.026	-0.026	0.000	0.000	0.000	0.000
266	D	436	GLY	0	0.071	0.047	19.734	0.004	0.004	0.000	0.000	0.000	0.000
267	D	437	ALA	0	-0.051	-0.033	21.097	-0.004	-0.004	0.000	0.000	0.000	0.000
268	D	438	ILE	0	-0.033	-0.024	15.768	-0.039	-0.039	0.000	0.000	0.000	0.000
269	D	439	GLN	0	0.012	-0.007	16.293	-0.032	-0.032	0.000	0.000	0.000	0.000
270	D	440	ASN	0	0.030	0.034	16.809	0.035	0.035	0.000	0.000	0.000	0.000
271	D	441	ARG	1	0.895	0.953	15.180	0.407	0.407	0.000	0.000	0.000	0.000
272	D	442	PHE	0	0.034	-0.002	10.550	-0.070	-0.070	0.000	0.000	0.000	0.000
273	D	443	ASP	-1	-0.889	-0.933	12.905	0.167	0.167	0.000	0.000	0.000	0.000
274	D	444	SER	0	-0.028	-0.028	14.895	0.035	0.035	0.000	0.000	0.000	0.000
275	D	445	ALA	0	-0.025	0.000	11.224	-0.007	-0.007	0.000	0.000	0.000	0.000
276	D	446	ILE	0	0.004	-0.001	9.558	0.032	0.032	0.000	0.000	0.000	0.000
277	D	447	THR	0	-0.039	-0.047	11.584	0.084	0.084	0.000	0.000	0.000	0.000
278	D	448	ASN	0	0.000	-0.005	13.583	0.089	0.089	0.000	0.000	0.000	0.000
279	D	449	LEU	0	-0.042	-0.007	7.678	0.062	0.062	0.000	0.000	0.000	0.000
280	D	450	GLY	0	-0.045	-0.020	11.713	0.108	0.108	0.000	0.000	0.000	0.000
281	D	451	ASN	0	-0.028	-0.011	13.340	-0.050	-0.050	0.000	0.000	0.000	0.000
282	D	452	THR	0	-0.103	-0.012	15.153	-0.017	-0.017	0.000	0.000	0.000	0.000
283	D	453	VAL	0	0.038	0.021	17.964	-0.045	-0.045	0.000	0.000	0.000	0.000
284	D	454	THR	0	0.018	0.017	21.204	0.026	0.026	0.000	0.000	0.000	0.000
285	D	455	ASN	0	0.060	0.003	23.153	-0.013	-0.013	0.000	0.000	0.000	0.000
286	D	456	LEU	0	0.041	0.009	26.554	-0.001	-0.001	0.000	0.000	0.000	0.000
287	D	457	ASN	0	-0.004	-0.030	29.927	-0.012	-0.012	0.000	0.000	0.000	0.000
288	D	458	SER	0	-0.027	-0.006	24.732	0.005	0.005	0.000	0.000	0.000	0.000
289	D	459	ALA	0	-0.003	0.020	26.584	0.005	0.005	0.000	0.000	0.000	0.000
290	D	460	ARG	1	0.900	0.975	27.728	-0.077	-0.077	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(D:62:GLN)