FMO DATABASE

FMODB ID: NN99Q

Calculation Name: 2OEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87LT3

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3067414.576897
FMO2-HF: Nuclear repulsion	2967705.337718
FMO2-HF: Total energy	-99709.239178
FMO2-MP2: Total energy	-100000.629941

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:ALA)

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

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.
-6.178	-3.758	1.032	-1.373	-2.079	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	THR	0	0.019	0.009	3.833	-2.438	-0.444	-0.015	-1.109	-0.871	0.002
4	A	4	HIS	0	0.054	0.049	5.364	1.976	2.093	-0.001	-0.002	-0.114	0.000
5	A	5	LYS	1	0.867	0.926	5.256	-4.500	-4.474	-0.001	0.000	-0.024	0.000
6	A	6	PHE	0	0.036	0.013	9.680	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.763	-0.852	13.358	0.495	0.495	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.014	0.002	16.638	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	0.022	20.153	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	-0.019	23.480	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.006	0.017	26.231	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.764	-0.870	27.833	0.176	0.176	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.819	0.915	29.326	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.022	-0.016	24.119	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.778	0.861	24.517	-0.184	-0.184	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.030	-0.012	25.465	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.037	-0.053	25.279	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.070	0.023	19.548	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.917	0.972	21.573	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.035	0.005	23.797	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.769	-0.849	19.454	0.298	0.298	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.031	-0.011	19.770	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.037	-0.016	20.760	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.053	0.021	24.092	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.917	0.969	16.750	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.043	0.024	21.272	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.024	0.006	22.087	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.025	0.015	22.794	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.037	-0.013	17.840	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.027	0.026	22.318	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.067	-0.037	24.844	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.007	0.010	25.987	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.070	-0.057	27.099	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.010	0.020	24.869	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.803	-0.891	23.834	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.024	-0.028	26.899	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.047	0.017	26.168	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.039	-0.023	21.705	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.003	-0.023	26.395	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.002	0.008	27.573	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.005	0.001	21.497	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.023	-0.011	25.863	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.001	-0.004	27.957	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.864	0.925	24.278	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.031	0.019	25.548	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.015	-0.004	27.511	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.002	-0.018	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.900	27.366	0.117	0.117	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.062	-0.025	27.541	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.003	-0.005	30.741	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.871	-0.916	32.842	0.078	0.078	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.024	-0.016	28.438	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.009	-0.007	31.044	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.810	-0.854	35.516	0.063	0.063	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.048	-0.015	34.365	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.009	-0.003	32.716	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.006	0.012	36.177	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.017	-0.013	29.804	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.839	0.918	34.019	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.013	-0.011	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.869	-0.907	33.590	0.099	0.099	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.043	0.015	29.180	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.002	0.013	32.698	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.905	0.936	35.499	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.790	-0.850	30.717	0.146	0.146	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.001	-0.003	29.677	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.869	-0.918	32.647	0.083	0.083	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.807	0.876	33.108	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.003	0.000	26.640	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.855	0.900	31.813	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.024	-0.018	34.637	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.071	-0.048	31.523	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.072	0.025	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.925	0.953	33.545	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.005	-0.005	35.990	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.015	0.020	32.685	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.039	-0.012	36.612	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.084	-0.049	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.036	0.003	36.915	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.854	-0.934	37.741	0.047	0.047	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.030	-0.012	35.823	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.066	-0.032	32.356	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.828	-0.912	31.794	0.061	0.061	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.058	0.010	33.771	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.928	-0.944	35.286	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.002	-0.005	30.058	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	0.000	31.944	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.024	-0.039	33.285	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.005	0.008	32.280	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.025	-0.002	28.467	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.017	-0.027	31.600	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.008	0.003	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.826	-0.887	27.714	0.120	0.120	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.001	-0.012	30.958	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.786	-0.855	33.142	0.074	0.074	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.031	-0.015	35.082	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.027	-0.005	30.648	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.060	-0.043	33.935	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.013	0.011	36.098	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.042	-0.038	33.198	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.024	-0.002	33.645	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.022	-0.021	36.446	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.002	0.010	40.076	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.052	-0.015	37.641	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.871	-0.938	39.696	0.055	0.055	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.878	0.939	39.478	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.023	-0.005	33.497	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.052	0.009	36.255	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.056	-0.018	36.876	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.090	0.037	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.061	-0.030	33.942	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.828	0.905	38.385	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.863	-0.913	41.156	0.045	0.045	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.811	-0.878	40.377	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.953	0.967	42.384	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.096	-0.044	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.058	0.032	35.970	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.020	-0.010	39.272	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.121	-0.052	41.672	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.023	-0.007	36.896	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.836	0.893	36.578	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.023	-0.012	37.731	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.919	0.943	39.694	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.032	-0.022	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.001	-0.007	34.109	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.016	0.015	35.282	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.005	-0.022	34.800	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.057	0.045	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.033	0.022	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.056	-0.033	30.973	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.041	-0.009	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	CYS	0	0.001	0.002	35.317	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.038	0.025	38.214	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.843	-0.909	40.514	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.090	-0.055	37.225	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.074	0.026	40.761	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.002	-0.001	42.787	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.019	0.014	34.882	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.038	0.010	38.220	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.025	-0.012	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.024	-0.036	33.283	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.006	-0.007	33.390	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.007	0.005	36.604	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.040	0.014	38.992	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.043	0.009	37.977	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.017	0.002	31.186	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.898	-0.945	34.401	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.847	0.891	36.433	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.858	0.932	33.839	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.926	0.958	29.586	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.017	-0.011	33.186	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.759	-0.825	35.983	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.056	0.027	31.008	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.033	-0.005	30.922	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.010	0.010	33.220	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.010	-0.029	33.852	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.006	-0.010	27.782	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.880	0.931	31.754	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.037	-0.021	34.107	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.003	-0.005	30.546	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.836	0.911	31.080	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.040	0.013	31.228	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.001	0.017	29.587	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.027	0.002	26.577	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.825	-0.870	26.920	0.103	0.103	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.038	0.005	28.053	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	-0.003	25.015	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.023	-0.022	22.328	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.008	0.002	23.705	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.016	0.009	24.988	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.006	-0.006	21.357	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.802	0.890	21.051	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.013	0.004	21.955	0.014	0.014	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.020	0.003	23.210	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.736	0.800	16.954	-0.362	-0.362	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.916	-0.945	19.575	0.254	0.254	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.076	-0.045	21.484	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.020	-0.018	19.535	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.041	0.025	18.384	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.006	-0.020	14.064	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.858	0.925	17.282	-0.278	-0.278	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.045	0.024	16.832	0.040	0.040	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.008	-0.006	17.630	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.001	-0.009	18.248	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.024	-0.001	19.351	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.899	0.944	21.126	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.002	-0.012	23.526	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.076	0.058	20.478	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.070	-0.050	21.559	0.021	0.021	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.038	0.005	21.845	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.004	0.005	23.811	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.013	0.001	25.467	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.930	-0.959	27.289	0.134	0.134	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.001	-0.015	26.804	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.857	-0.912	28.917	0.121	0.121	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.875	-0.922	30.261	0.128	0.128	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.030	0.034	25.642	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.017	-0.018	25.939	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.013	0.002	19.641	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.016	0.018	19.843	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.869	0.911	14.659	-0.498	-0.498	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.009	0.004	14.198	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.049	-0.042	9.531	0.311	0.311	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.025	0.006	9.778	-0.220	-0.220	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.007	-0.003	8.362	0.342	0.342	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.020	-0.020	2.497	-1.729	-1.446	1.049	-0.262	-1.070	-0.002
207	A	207	LYS	1	0.831	0.916	7.360	-0.187	-0.187	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.003	0.004	10.156	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.027	0.033	10.848	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.037	-0.022	12.041	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.029	-0.015	12.073	0.122	0.122	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.004	0.009	13.954	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.006	-0.003	17.012	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.014	-0.004	18.483	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.017	0.023	22.212	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.021	0.003	25.996	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.001	0.009	28.581	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.905	0.943	32.250	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.036	0.014	31.126	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.909	0.967	29.739	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.013	-0.012	22.602	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.002	-0.012	25.646	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.032	-0.002	18.823	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.879	0.931	21.100	-0.213	-0.213	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.002	-0.005	15.264	0.035	0.035	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.006	0.014	17.455	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.066	0.033	16.342	0.040	0.040	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.007	-0.030	13.785	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.950	-0.968	15.820	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.019	-0.014	18.069	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.001	0.013	19.649	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.030	-0.008	20.930	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.003	-0.012	20.884	0.014	0.014	0.000	0.000	0.000	0.000
234	A	234	CYS	0	0.006	0.005	18.342	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.010	0.000	20.388	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.002	-0.001	17.776	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.784	-0.904	20.271	0.124	0.124	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.025	0.009	14.801	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.859	-0.914	15.074	0.131	0.131	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.063	-0.054	13.584	0.062	0.062	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.875	-0.918	11.883	0.619	0.619	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.042	-0.029	14.897	0.064	0.064	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.020	0.027	17.331	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.013	-0.009	18.875	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	CYS	0	0.016	0.057	20.819	-0.018	-0.018	0.000	0.000	0.000	0.000

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