FMO DATABASE

FMODB ID: 3JVYL

Calculation Name: 3B5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5O

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWS1

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2792522.26051
FMO2-HF: Nuclear repulsion	2703384.919901
FMO2-HF: Total energy	-89137.340609
FMO2-MP2: Total energy	-89398.356349

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
1.154	4.705	1.061	-1.744	-2.869	0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

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 : 0.019

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	2	GLU	-1	-0.852	-0.929	3.819	-0.725	0.525	0.001	-0.518	-0.734	0.000
4	A	3	PHE	0	0.070	0.036	2.884	-0.852	0.046	0.115	-0.357	-0.656	0.002
5	A	4	ASN	0	-0.030	-0.026	3.616	-0.905	-0.107	0.010	-0.292	-0.517	-0.001
6	A	5	HIS	0	-0.006	-0.006	5.149	0.464	0.570	-0.001	-0.008	-0.096	0.000
7	A	6	LEU	0	-0.001	0.019	7.612	0.191	0.191	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.025	0.002	6.953	0.024	0.024	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.904	0.975	9.117	0.571	0.571	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.010	-0.007	11.129	0.074	0.074	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.023	-0.008	11.474	0.054	0.054	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.008	-0.029	12.122	0.071	0.071	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.014	-0.008	15.194	0.013	0.013	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.022	-0.002	16.888	0.028	0.028	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.010	-0.001	18.187	0.021	0.021	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.029	-0.022	19.525	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.102	-0.042	20.821	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.893	-0.946	22.864	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.105	-0.066	22.126	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.057	0.024	25.540	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.035	-0.011	27.235	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.039	0.014	23.931	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	SER	0	0.017	0.034	25.810	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.027	0.000	27.999	0.008	0.008	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.032	-0.027	30.200	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.943	-0.974	30.930	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.015	0.016	29.966	0.009	0.009	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.004	-0.014	31.936	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.039	0.012	34.465	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.022	-0.015	33.294	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.082	-0.053	35.794	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.071	0.000	38.074	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.000	-0.011	37.520	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.059	-0.026	41.409	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.021	-0.014	43.716	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.022	0.019	42.898	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.044	0.015	44.948	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.062	0.015	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.011	-0.003	44.311	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.006	0.010	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.058	0.025	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.015	0.011	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.040	-0.038	39.979	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.001	-0.005	35.617	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	MET	0	0.008	0.013	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.027	-0.021	36.176	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.043	0.037	35.997	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.048	-0.060	27.462	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.029	-0.029	31.755	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.032	-0.023	32.597	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.017	0.001	24.908	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.061	0.028	27.126	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.899	0.970	27.883	0.022	0.022	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.943	-0.989	29.109	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.000	0.005	23.228	0.006	0.006	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.028	0.038	24.115	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.007	0.004	25.005	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.011	-0.013	23.438	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.041	0.014	19.495	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.732	-0.822	21.028	0.032	0.032	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.058	-0.030	23.164	0.012	0.012	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.019	0.013	17.888	0.016	0.016	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.843	0.912	18.656	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.818	0.884	19.747	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.859	0.941	19.123	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.028	0.013	15.521	0.024	0.024	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.021	-0.019	16.993	0.023	0.023	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.058	-0.018	19.295	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.029	-0.003	16.297	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.009	-0.004	16.406	0.037	0.037	0.000	0.000	0.000	0.000
71	A	70	TRP	0	0.001	-0.002	11.814	0.021	0.021	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.020	-0.034	13.980	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.021	0.003	12.263	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.013	0.019	10.835	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.020	-0.016	13.231	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.066	-0.030	15.855	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.843	-0.929	13.122	-0.172	-0.172	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.045	-0.028	15.720	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.078	-0.046	17.847	0.008	0.008	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.874	-0.928	18.363	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	80	ASN	0	0.025	0.016	16.409	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.047	-0.019	20.301	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.868	-0.942	23.394	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.822	-0.880	22.641	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.867	-0.933	23.160	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.084	-0.057	25.832	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.037	0.020	27.948	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.088	-0.030	25.013	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.052	-0.050	24.547	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.048	-0.036	27.886	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.019	-0.014	30.911	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.026	-0.011	32.015	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.042	-0.009	33.267	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.029	0.028	30.494	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.096	0.017	24.700	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.004	0.000	29.809	0.002	0.002	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.016	-0.016	31.858	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.009	0.016	31.067	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.021	0.023	31.537	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.036	-0.031	34.275	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.874	-0.954	37.180	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.007	0.008	37.597	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.010	-0.021	36.199	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.838	-0.916	39.769	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.993	-0.998	42.150	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.018	-0.013	42.215	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.062	-0.029	40.650	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.022	0.004	44.592	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.071	-0.028	41.481	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.014	0.006	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.057	0.028	37.235	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.816	0.965	38.953	0.028	0.028	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.089	-0.055	40.273	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.002	-0.030	38.724	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.043	-0.023	39.237	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.009	-0.004	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.013	-0.010	38.118	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.008	-0.014	38.294	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.027	0.018	35.513	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.026	0.001	33.202	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.021	-0.006	33.484	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.837	0.906	33.013	0.018	0.018	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.025	0.026	27.523	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.033	0.012	29.491	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.916	0.953	29.993	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.040	-0.019	27.259	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.042	0.026	24.279	0.005	0.005	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.012	0.013	25.320	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.102	-0.059	26.551	0.008	0.008	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.032	-0.017	22.138	0.010	0.010	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.002	-0.021	20.215	0.014	0.014	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.882	-0.930	23.040	0.051	0.051	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.810	0.927	21.393	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.071	-0.047	16.639	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.056	0.021	14.903	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.758	-0.896	12.836	0.400	0.400	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.006	0.011	14.348	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.022	-0.007	17.021	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.023	0.003	12.599	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.016	0.027	13.522	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.001	-0.008	14.464	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.015	-0.032	15.690	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.025	-0.011	11.012	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.011	0.006	14.262	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.012	0.024	17.128	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.868	-0.928	13.071	-0.315	-0.315	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.051	-0.033	15.008	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.045	-0.041	16.658	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.019	0.010	19.670	0.011	0.011	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.043	0.025	19.072	0.009	0.009	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.004	-0.004	20.974	0.013	0.013	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.848	-0.888	23.768	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.014	0.010	25.067	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	THR	0	-0.013	-0.021	25.598	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.041	-0.023	27.671	0.007	0.007	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.016	-0.003	29.414	0.007	0.007	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.022	0.021	30.385	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.947	0.987	32.481	0.070	0.070	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.032	-0.023	33.951	0.005	0.005	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.009	-0.005	35.163	0.004	0.004	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.947	-0.979	35.889	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	161	TRP	0	-0.082	-0.034	38.467	0.003	0.003	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.052	-0.028	39.178	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.041	-0.021	39.810	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.903	-0.938	43.153	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.054	-0.034	45.561	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.057	-0.030	42.104	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.040	0.029	35.753	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.020	0.019	39.597	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.894	0.935	37.419	0.043	0.043	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.854	-0.926	36.316	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.006	0.016	33.863	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.012	0.005	33.286	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.027	-0.009	29.467	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.011	-0.002	28.050	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.056	0.018	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.020	-0.002	28.125	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.721	0.866	25.239	0.079	0.079	0.000	0.000	0.000	0.000
179	A	178	HIS	0	-0.063	-0.031	22.993	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.062	-0.028	23.277	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.973	-0.967	24.442	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.011	-0.008	10.091	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.074	0.053	9.308	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.077	0.048	10.546	0.011	0.011	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.912	0.959	5.097	1.606	1.606	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.080	-0.061	5.468	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	193	SER	0	0.040	0.028	6.193	0.097	0.097	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.032	-0.001	7.654	0.147	0.147	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.057	-0.023	2.503	-0.325	-0.010	0.937	-0.539	-0.713	0.000
190	A	196	ALA	0	-0.048	-0.015	4.207	0.940	1.124	-0.001	-0.030	-0.153	0.000
191	A	197	TYR	0	-0.024	0.000	6.033	0.017	0.017	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.041	0.009	6.422	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.011	-0.012	7.377	0.512	0.512	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.006	-0.016	7.619	-0.126	-0.126	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.935	-0.970	9.886	0.461	0.461	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.849	-0.915	12.214	0.234	0.234	0.000	0.000	0.000	0.000
197	A	203	PHE	0	-0.041	-0.032	5.941	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	204	GLY	0	-0.010	-0.006	11.549	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.830	-0.921	15.118	0.082	0.082	0.000	0.000	0.000	0.000
200	A	206	PHE	0	-0.014	0.004	10.539	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.009	-0.021	13.596	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.006	0.001	14.792	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.027	0.016	17.115	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.013	-0.004	14.489	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.911	0.944	17.063	0.044	0.044	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.006	0.010	19.789	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.023	-0.003	19.911	0.003	0.003	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.019	0.007	19.315	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.832	-0.894	22.291	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.039	-0.017	24.976	0.001	0.001	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.012	-0.002	23.314	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	GLN	0	0.050	0.020	26.346	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.024	-0.013	28.030	0.002	0.002	0.000	0.000	0.000	0.000
214	A	220	TRP	0	-0.012	0.004	28.921	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	TRP	0	0.045	0.019	27.857	0.003	0.003	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.028	-0.024	31.982	0.004	0.004	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.847	-0.917	34.291	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.023	-0.006	34.375	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.024	0.011	36.343	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	GLN	0	0.017	0.006	38.081	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.782	-0.879	39.175	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.001	0.014	40.364	0.001	0.001	0.000	0.000	0.000	0.000
223	A	229	ILE	0	-0.010	-0.009	42.187	0.001	0.001	0.000	0.000	0.000	0.000
224	A	230	SER	0	-0.107	-0.060	44.272	0.002	0.002	0.000	0.000	0.000	0.000
225	A	231	SER	0	0.029	0.010	46.241	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.941	-0.959	48.134	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	233	VAL	0	-0.087	-0.026	48.248	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	VAL	0	-0.001	0.006	51.160	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	LEU	0	-0.028	-0.022	52.665	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	SER	0	-0.035	-0.011	53.912	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)