FMO DATABASE

FMODB ID: 5NJLZ

Calculation Name: 3E7Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E7Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUI1

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2156255.051956
FMO2-HF: Nuclear repulsion	2077766.016599
FMO2-HF: Total energy	-78489.035357
FMO2-MP2: Total energy	-78721.279078

3D Structure Molmil

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-24.886	-22.296	8.279	-4.172	-6.698	0.033

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.011

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	4	GLU	-1	-0.908	-0.954	3.173	-5.652	-3.234	0.000	-1.006	-1.413	-0.001
4	A	5	VAL	0	0.024	0.003	2.456	0.026	0.564	0.971	-0.514	-0.995	-0.001
5	A	6	ARG	1	0.872	0.944	1.990	-22.964	-23.330	7.308	-2.652	-4.290	0.035
6	A	7	PHE	0	0.059	0.022	5.806	0.138	0.138	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.054	-0.043	7.866	-0.180	-0.180	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.925	0.955	7.173	2.262	2.262	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.001	0.032	9.872	0.079	0.079	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.818	-0.912	12.157	-0.160	-0.160	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.040	-0.018	15.926	0.101	0.101	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.895	-0.955	17.928	0.226	0.226	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.027	0.015	14.045	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.852	0.923	12.826	0.071	0.071	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.840	0.901	15.457	-0.165	-0.165	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.025	0.011	18.576	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.039	0.025	12.077	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.018	-0.005	15.254	0.031	0.031	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.007	0.011	17.983	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.925	-0.952	18.647	0.754	0.754	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.029	0.014	17.229	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.042	-0.048	19.380	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.005	0.000	22.376	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.015	0.021	21.318	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.090	-0.071	21.384	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.058	-0.026	23.842	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.850	0.909	26.789	-0.415	-0.415	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.920	0.975	23.531	-0.598	-0.598	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.044	-0.024	22.845	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.082	0.054	28.162	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.067	0.019	28.791	0.025	0.025	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.025	0.013	29.333	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.034	0.026	28.764	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.048	0.037	24.944	0.042	0.042	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.007	-0.017	22.497	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.114	0.059	18.610	0.055	0.055	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.955	0.977	17.378	-0.477	-0.477	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.776	0.893	17.400	-0.385	-0.385	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.087	0.040	18.325	0.092	0.092	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.025	-0.008	13.893	0.035	0.035	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.033	-0.014	13.738	0.235	0.235	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.894	-0.935	14.465	1.011	1.011	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.029	0.014	14.235	0.055	0.055	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.018	0.013	10.733	0.212	0.212	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.073	-0.049	9.223	0.645	0.645	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.015	-0.011	8.175	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.057	-0.004	10.091	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.003	0.012	12.389	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.011	0.001	7.895	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.000	0.004	11.544	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.027	-0.004	14.969	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.057	-0.022	14.818	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.103	-0.046	13.516	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.030	0.008	18.224	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.866	-0.923	20.451	0.123	0.123	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.005	-0.015	22.215	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.771	0.880	23.012	-0.288	-0.288	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.842	-0.935	24.260	0.236	0.236	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.033	0.031	23.726	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.033	-0.014	19.142	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.012	-0.014	23.346	0.014	0.014	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.032	0.018	26.705	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.795	-0.881	24.405	0.178	0.178	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.021	-0.018	24.575	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.000	0.006	26.114	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.029	0.030	28.954	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.035	-0.010	25.983	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.032	-0.014	27.810	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.007	-0.025	29.951	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.026	0.014	31.847	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.792	0.879	28.862	-0.278	-0.278	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.032	0.014	31.722	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.001	0.016	35.102	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.923	0.956	29.387	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.015	0.001	33.192	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.008	0.006	36.868	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.825	0.898	38.303	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.032	0.018	39.177	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.011	0.023	40.244	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.003	-0.009	42.840	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.938	-0.982	42.188	0.074	0.074	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.103	-0.064	42.148	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.007	0.023	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.031	-0.032	48.173	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.021	-0.006	51.382	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.037	0.018	53.964	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.005	-0.012	53.377	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.778	0.850	52.864	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.007	0.005	52.461	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.876	0.951	48.562	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.001	0.003	48.210	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.010	-0.028	48.662	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.040	-0.008	45.746	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.052	0.013	43.600	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.002	0.002	44.182	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.888	-0.969	44.918	0.132	0.132	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.007	0.003	40.604	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.046	-0.030	40.345	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.051	-0.029	41.269	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.001	0.002	38.579	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.028	0.004	36.190	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.915	-0.963	33.862	0.214	0.214	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.019	-0.009	33.986	0.015	0.015	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.024	36.517	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.821	-0.890	31.721	0.322	0.322	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.034	0.014	34.285	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.112	-0.046	27.341	0.046	0.046	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.009	-0.014	27.324	0.027	0.027	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.038	0.031	30.954	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.810	-0.902	31.172	0.319	0.319	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.035	-0.010	28.884	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.037	0.014	30.823	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.009	0.011	34.040	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.049	-0.023	31.368	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.024	-0.021	28.224	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.062	0.013	33.580	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.015	-0.001	36.569	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.034	-0.020	33.085	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.017	0.003	35.049	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.010	0.012	37.500	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.105	-0.064	36.576	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.019	0.013	31.350	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.786	-0.869	34.783	0.090	0.090	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.016	-0.007	30.354	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.022	-0.007	29.859	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.057	0.024	33.538	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.853	0.894	35.518	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.011	0.019	31.653	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.015	-0.001	35.105	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.902	-0.940	37.847	0.108	0.108	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.069	-0.032	36.732	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.040	-0.038	36.124	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.061	0.015	38.257	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.014	-0.010	41.494	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.810	-0.897	37.977	0.101	0.101	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.041	-0.054	40.630	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.926	0.980	42.316	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.008	-0.002	44.662	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.028	0.001	42.197	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.030	0.019	45.650	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.042	-0.030	48.100	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.009	0.004	49.208	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.019	0.014	49.316	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.002	-0.006	51.494	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.802	0.879	52.917	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.004	0.011	52.974	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.007	-0.005	55.558	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.031	-0.016	57.413	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.992	-0.982	58.480	0.039	0.039	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.839	-0.922	57.142	0.056	0.056	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.017	0.015	61.345	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.005	0.012	63.312	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	TRP	0	-0.103	-0.088	59.098	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.004	-0.008	63.624	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.816	-0.888	63.377	0.043	0.043	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.015	0.014	56.570	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.852	-0.922	57.017	0.059	0.059	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.025	-0.005	54.357	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.807	-0.875	51.413	0.068	0.068	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.004	-0.007	52.398	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.014	-0.006	54.135	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.060	0.025	49.328	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.025	0.001	49.391	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.053	-0.017	50.045	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.019	0.009	48.977	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.001	-0.019	45.727	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.014	-0.004	46.425	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.042	-0.009	48.160	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.016	0.004	44.775	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.819	-0.899	43.024	0.149	0.149	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.014	-0.005	43.620	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.037	-0.023	45.905	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	TRP	0	-0.022	-0.024	35.899	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.005	-0.002	40.781	0.011	0.011	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.838	-0.899	42.189	0.168	0.168	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.030	-0.018	42.161	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.002	-0.006	39.082	0.009	0.009	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.079	-0.040	39.284	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.020	-0.031	41.650	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.011	0.018	40.070	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.067	-0.025	43.091	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.077	-0.056	46.411	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.077	-0.036	45.774	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.001	-0.011	46.631	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.070	0.017	43.062	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.990	0.996	45.508	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.045	0.040	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.061	0.042	47.487	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.012	0.015	47.052	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.038	-0.017	49.377	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.003	-0.004	51.357	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.039	-0.006	49.268	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.765	-0.866	51.830	0.084	0.084	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.004	0.015	54.374	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	TRP	0	-0.027	-0.015	53.952	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.002	0.000	53.975	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.829	-0.900	56.839	0.073	0.073	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.009	-0.004	59.601	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.023	-0.011	56.446	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.872	-0.915	60.099	0.059	0.059	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.016	-0.002	62.529	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.060	-0.055	64.253	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.007	0.015	61.208	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.857	0.922	61.400	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.950	0.981	62.370	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.908	0.961	62.502	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.006	0.029	56.615	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.780	0.866	59.933	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)