FMO DATABASE

FMODB ID: R57Z8

Calculation Name: 4A8J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: B

ChEMBL ID:

UniProt ID: Q02884

Base Structure: X-ray

Registration Date: 2023-06-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2928318.819181
FMO2-HF: Nuclear repulsion	2835652.945972
FMO2-HF: Total energy	-92665.873209
FMO2-MP2: Total energy	-92937.012938

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(B:2:ALA)

Summations of interaction energy for fragment #1(B:2: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.
-5.659	-0.235	0.79	-2.872	-3.342	-0.016

Interaction energy analysis for fragmet #1(B:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.034

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	B	4	SER	0	0.094	0.054	2.669	-2.234	-0.147	0.063	-1.028	-1.122	0.003
4	B	5	SER	0	-0.028	-0.019	2.557	-5.718	-3.891	0.601	-1.194	-1.234	-0.016
5	B	6	HIS	0	0.047	0.016	3.116	-0.958	0.110	0.125	-0.434	-0.759	-0.004
6	B	7	ASN	0	0.038	0.017	5.466	0.451	0.451	0.000	0.000	0.000	0.000
7	B	8	PRO	0	0.032	0.017	8.280	-0.014	-0.014	0.000	0.000	0.000	0.000
8	B	9	VAL	0	0.087	0.062	10.314	0.046	0.046	0.000	0.000	0.000	0.000
9	B	10	ILE	0	-0.015	-0.006	11.485	0.035	0.035	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.053	-0.017	8.705	0.014	0.014	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.044	0.031	11.679	0.050	0.050	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.937	0.975	15.101	0.264	0.264	0.000	0.000	0.000	0.000
13	B	14	ARG	1	0.740	0.868	10.720	0.550	0.550	0.000	0.000	0.000	0.000
14	B	15	ILE	0	0.000	-0.001	13.056	0.032	0.032	0.000	0.000	0.000	0.000
15	B	16	LEU	0	0.042	0.017	16.533	0.030	0.030	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.036	-0.039	18.402	0.019	0.019	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.022	-0.011	19.366	0.015	0.015	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.016	-0.012	17.242	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.827	-0.887	11.146	-0.594	-0.594	0.000	0.000	0.000	0.000
20	B	21	SER	0	-0.050	-0.031	15.191	0.030	0.030	0.000	0.000	0.000	0.000
21	B	22	SER	0	0.008	0.002	16.812	0.005	0.005	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.029	0.009	18.360	0.011	0.011	0.000	0.000	0.000	0.000
23	B	24	PHE	0	0.026	0.009	21.233	0.015	0.015	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.024	-0.004	19.734	-0.014	-0.014	0.000	0.000	0.000	0.000
25	B	26	LEU	0	0.002	0.010	21.981	0.013	0.013	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.050	-0.024	23.007	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.016	0.005	23.978	0.010	0.010	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.731	-0.850	26.307	-0.083	-0.083	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.046	0.021	29.088	0.006	0.006	0.000	0.000	0.000	0.000
30	B	31	ILE	0	0.009	-0.010	32.252	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.024	0.026	32.584	0.001	0.001	0.000	0.000	0.000	0.000
32	B	33	GLN	0	-0.064	-0.047	28.471	0.004	0.004	0.000	0.000	0.000	0.000
33	B	34	THR	0	0.037	0.017	30.085	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	35	SER	0	-0.017	-0.032	28.357	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.002	-0.001	28.795	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	37	LYS	1	0.896	0.953	29.157	0.074	0.074	0.000	0.000	0.000	0.000
37	B	38	LEU	0	0.035	0.018	22.120	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	39	ILE	0	-0.001	-0.004	25.664	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	40	GLN	0	-0.002	-0.013	27.900	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	41	GLU	-1	-0.742	-0.823	23.666	-0.147	-0.147	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.012	0.014	20.593	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.033	0.003	24.478	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	44	HIS	0	0.002	0.019	24.945	0.007	0.007	0.000	0.000	0.000	0.000
44	B	45	GLN	0	-0.012	-0.023	21.063	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.062	-0.038	22.925	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.981	0.999	24.032	0.105	0.105	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.030	-0.009	24.659	0.006	0.006	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.853	0.925	17.267	0.273	0.273	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.016	0.018	23.665	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.069	-0.019	22.012	0.001	0.001	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.900	-0.962	26.077	-0.091	-0.091	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.054	-0.046	22.529	0.004	0.004	0.000	0.000	0.000	0.000
53	B	54	PRO	0	-0.033	-0.007	28.994	0.002	0.002	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.002	-0.006	29.617	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	56	VAL	0	0.038	0.023	31.999	0.006	0.006	0.000	0.000	0.000	0.000
56	B	57	TYR	0	-0.041	-0.038	32.565	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.008	-0.005	33.356	0.005	0.005	0.000	0.000	0.000	0.000
58	B	59	SER	0	-0.045	-0.034	35.497	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	60	PHE	0	0.038	0.001	35.883	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.773	-0.853	37.049	-0.056	-0.056	0.000	0.000	0.000	0.000
61	B	62	THR	0	-0.050	-0.033	37.102	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	63	VAL	0	0.021	0.007	39.538	0.000	0.000	0.000	0.000	0.000	0.000
63	B	64	ASN	0	-0.028	-0.009	41.288	0.002	0.002	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.952	0.978	39.948	0.053	0.053	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.030	0.024	35.480	0.001	0.001	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.012	0.000	37.446	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	68	TYR	0	0.013	0.010	32.342	0.000	0.000	0.000	0.000	0.000	0.000
68	B	69	CYS	0	-0.103	-0.040	33.749	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.026	-0.024	34.764	0.000	0.000	0.000	0.000	0.000	0.000
70	B	71	GLN	0	0.003	0.004	36.361	0.005	0.005	0.000	0.000	0.000	0.000
71	B	72	PHE	0	-0.015	-0.014	36.895	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	73	ILE	0	-0.006	-0.001	37.254	0.003	0.003	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.803	-0.870	39.755	-0.047	-0.047	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.009	-0.021	39.357	0.001	0.001	0.000	0.000	0.000	0.000
75	B	76	THR	0	-0.074	-0.046	41.488	0.002	0.002	0.000	0.000	0.000	0.000
76	B	77	GLN	0	-0.045	-0.021	44.290	0.004	0.004	0.000	0.000	0.000	0.000
77	B	78	MET	0	-0.054	-0.014	41.963	0.002	0.002	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.767	-0.860	44.480	-0.039	-0.039	0.000	0.000	0.000	0.000
79	B	80	PHE	0	0.049	0.009	36.253	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	81	VAL	0	-0.001	0.002	40.322	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	82	HIS	0	-0.042	-0.045	41.921	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	83	LEU	0	0.054	0.031	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.012	0.002	36.354	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	LYS	1	0.839	0.915	38.036	0.037	0.037	0.000	0.000	0.000	0.000
85	B	86	GLN	0	0.017	0.015	40.121	0.000	0.000	0.000	0.000	0.000	0.000
86	B	87	ILE	0	0.006	0.007	33.668	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	88	ILE	0	0.007	-0.001	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	89	SER	0	-0.116	-0.059	36.650	0.000	0.000	0.000	0.000	0.000	0.000
89	B	90	TYR	0	-0.039	-0.028	36.287	0.002	0.002	0.000	0.000	0.000	0.000
90	B	91	LEU	0	-0.002	-0.001	30.865	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	92	PRO	0	-0.038	-0.016	31.175	0.004	0.004	0.000	0.000	0.000	0.000
92	B	93	ALA	0	0.032	0.014	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.012	0.017	35.013	0.001	0.001	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.041	-0.040	34.006	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	96	ALA	0	-0.019	0.007	35.443	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.014	-0.001	33.314	0.002	0.002	0.000	0.000	0.000	0.000
97	B	98	GLN	0	-0.024	0.002	27.928	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.058	0.036	30.197	0.004	0.004	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.906	0.958	28.926	0.086	0.086	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.884	0.946	21.294	0.190	0.190	0.000	0.000	0.000	0.000
101	B	102	HIS	0	-0.031	-0.030	27.214	0.007	0.007	0.000	0.000	0.000	0.000
102	B	103	MET	0	-0.022	-0.003	25.748	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.017	0.002	27.884	0.009	0.009	0.000	0.000	0.000	0.000
104	B	105	ILE	0	0.016	0.011	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	106	ILE	0	-0.001	-0.005	30.153	0.007	0.007	0.000	0.000	0.000	0.000
106	B	107	ASP	-1	-0.717	-0.834	31.161	-0.069	-0.069	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.032	-0.013	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.026	-0.007	28.810	0.003	0.003	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.008	-0.001	33.231	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	111	TYR	0	-0.022	-0.006	35.512	0.005	0.005	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.021	0.006	33.966	0.002	0.002	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.011	-0.019	36.470	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	THR	0	0.037	0.003	33.892	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.806	-0.889	34.772	-0.038	-0.038	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.052	-0.018	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.020	0.008	30.352	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	118	THR	0	0.016	-0.006	29.917	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	ARG	1	0.825	0.893	31.528	0.041	0.041	0.000	0.000	0.000	0.000
119	B	120	PHE	0	0.027	0.016	31.467	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	121	LEU	0	0.001	-0.010	26.900	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	-0.094	-0.046	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.770	-0.875	30.800	-0.051	-0.051	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.013	-0.002	30.231	0.000	0.000	0.000	0.000	0.000	0.000
124	B	125	ALA	0	-0.018	0.009	27.345	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.039	0.006	27.289	0.004	0.004	0.000	0.000	0.000	0.000
126	B	127	PRO	0	-0.018	-0.009	24.769	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	128	HIS	0	-0.051	-0.038	24.814	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	129	CYS	0	-0.029	-0.005	26.051	0.002	0.002	0.000	0.000	0.000	0.000
129	B	130	THR	0	-0.015	-0.001	21.927	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	131	MET	0	0.001	0.009	24.514	0.006	0.006	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.031	-0.018	23.747	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	133	ALA	0	0.003	0.003	25.878	0.009	0.009	0.000	0.000	0.000	0.000
133	B	134	THR	0	0.023	0.029	26.987	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	135	TYR	0	-0.050	-0.045	28.805	0.005	0.005	0.000	0.000	0.000	0.000
135	B	136	HIS	1	0.802	0.856	29.799	0.064	0.064	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.813	0.887	26.226	0.085	0.085	0.000	0.000	0.000	0.000
137	B	138	ASP	-1	-0.816	-0.899	31.363	-0.048	-0.048	0.000	0.000	0.000	0.000
138	B	139	ILE	0	-0.016	0.005	35.015	0.005	0.005	0.000	0.000	0.000	0.000
139	B	140	LYS	1	0.879	0.918	36.296	0.033	0.033	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.764	-0.862	35.466	-0.044	-0.044	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.789	-0.880	38.342	-0.038	-0.038	0.000	0.000	0.000	0.000
142	B	143	ASN	0	-0.021	-0.023	41.757	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	ARG	1	0.915	0.940	35.384	0.033	0.033	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.028	-0.015	41.566	0.000	0.000	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.037	-0.016	44.373	0.002	0.002	0.000	0.000	0.000	0.000
146	B	147	ILE	0	0.002	0.013	44.038	0.000	0.000	0.000	0.000	0.000	0.000
147	B	148	PRO	0	-0.049	-0.021	40.983	0.001	0.001	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.805	-0.891	43.262	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	150	TRP	0	-0.025	-0.019	43.464	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	151	ASN	0	-0.057	-0.037	42.763	0.003	0.003	0.000	0.000	0.000	0.000
151	B	152	ASN	0	-0.006	0.006	39.604	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	153	ASN	0	-0.051	-0.035	36.550	0.000	0.000	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.031	-0.001	33.938	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	155	PRO	0	-0.016	-0.002	30.764	0.001	0.001	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.806	-0.881	31.585	-0.043	-0.043	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.778	0.855	31.442	0.044	0.044	0.000	0.000	0.000	0.000
157	B	158	LEU	0	0.030	0.026	27.128	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.046	-0.061	27.202	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	160	LEU	0	-0.039	-0.013	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	161	LEU	0	0.013	0.002	26.655	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	162	GLN	0	0.004	-0.010	22.864	-0.019	-0.019	0.000	0.000	0.000	0.000
162	B	163	PHE	0	-0.039	-0.003	21.909	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.019	-0.013	22.212	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	165	ALA	0	0.003	0.014	21.597	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.047	-0.041	17.463	0.001	0.001	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.052	-0.022	15.787	-0.037	-0.037	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.015	0.023	17.847	0.025	0.025	0.000	0.000	0.000	0.000
168	B	169	VAL	0	-0.014	-0.025	18.637	-0.029	-0.029	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.764	-0.857	20.810	-0.081	-0.081	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.017	0.003	22.331	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	172	ASP	-1	-0.831	-0.910	25.081	-0.064	-0.064	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.003	0.000	26.809	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	174	VAL	0	0.000	0.012	26.018	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	LEU	0	0.009	0.010	28.811	0.000	0.000	0.000	0.000	0.000	0.000
175	B	176	THR	0	-0.020	-0.022	31.529	0.000	0.000	0.000	0.000	0.000	0.000
176	B	177	GLY	0	-0.001	0.000	33.969	0.001	0.001	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.078	-0.043	36.566	0.000	0.000	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.018	0.000	37.366	0.002	0.002	0.000	0.000	0.000	0.000
179	B	180	ASP	-1	-0.853	-0.916	33.955	-0.022	-0.022	0.000	0.000	0.000	0.000
180	B	181	THR	0	-0.007	-0.041	29.935	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	182	GLU	-1	-0.878	-0.910	33.055	-0.023	-0.023	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.828	-0.912	35.627	-0.019	-0.019	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.047	-0.031	34.987	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	185	SER	0	-0.010	-0.027	34.543	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	GLU	-1	-0.954	-0.962	36.937	-0.015	-0.015	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.007	-0.008	40.499	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	LEU	0	-0.036	-0.026	36.084	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	189	ASN	0	-0.073	-0.041	38.258	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.846	-0.877	41.535	-0.017	-0.017	0.000	0.000	0.000	0.000
190	B	191	PHE	0	-0.045	-0.028	41.809	0.000	0.000	0.000	0.000	0.000	0.000
191	B	192	ARG	1	0.768	0.860	44.048	0.018	0.018	0.000	0.000	0.000	0.000
192	B	193	ILE	0	-0.030	-0.022	40.011	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.025	0.035	38.444	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.918	0.936	39.795	0.027	0.027	0.000	0.000	0.000	0.000
195	B	196	GLY	0	0.016	0.018	36.878	0.001	0.001	0.000	0.000	0.000	0.000
196	B	197	LEU	0	0.039	0.027	34.415	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	198	ASN	0	-0.033	-0.024	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	199	ASN	0	-0.004	0.008	31.516	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.860	-0.920	31.172	-0.079	-0.079	0.000	0.000	0.000	0.000
200	B	201	ILE	0	-0.017	-0.003	26.563	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.031	-0.016	24.719	0.006	0.006	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.010	-0.002	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	204	LEU	0	-0.048	-0.034	18.794	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	205	ARG	1	0.884	0.928	18.243	0.089	0.089	0.000	0.000	0.000	0.000
205	B	206	LEU	0	-0.044	-0.014	13.417	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	207	VAL	0	0.036	0.006	14.807	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	208	ASN	0	-0.004	-0.003	10.905	0.063	0.063	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.857	0.936	12.370	0.103	0.103	0.000	0.000	0.000	0.000
209	B	210	ARG	1	0.880	0.936	3.653	2.414	2.856	0.001	-0.216	-0.227	0.001
210	B	211	LYS	1	0.991	0.979	11.471	0.343	0.343	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.024	-0.003	8.898	0.019	0.019	0.000	0.000	0.000	0.000
212	B	213	GLY	0	0.033	0.025	11.827	0.051	0.051	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.878	0.920	7.034	0.146	0.146	0.000	0.000	0.000	0.000
214	B	215	SER	0	0.041	0.027	11.569	-0.092	-0.092	0.000	0.000	0.000	0.000
215	B	216	LEU	0	-0.122	-0.054	7.102	-0.013	-0.013	0.000	0.000	0.000	0.000
216	B	217	GLU	-1	-0.836	-0.909	11.232	-0.129	-0.129	0.000	0.000	0.000	0.000
217	B	218	TYR	0	-0.042	-0.048	7.042	-0.166	-0.166	0.000	0.000	0.000	0.000
218	B	219	ASP	-1	-0.793	-0.868	13.602	-0.113	-0.113	0.000	0.000	0.000	0.000
219	B	220	PHE	0	-0.068	-0.050	13.009	-0.040	-0.040	0.000	0.000	0.000	0.000
220	B	221	ILE	0	0.060	0.047	18.238	0.018	0.018	0.000	0.000	0.000	0.000
221	B	222	VAL	0	-0.035	-0.029	20.838	-0.024	-0.024	0.000	0.000	0.000	0.000
222	B	223	ASN	0	0.049	0.009	23.145	0.018	0.018	0.000	0.000	0.000	0.000
223	B	224	SER	0	-0.023	-0.033	26.256	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.027	-0.001	27.997	0.002	0.002	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.063	-0.065	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	227	HIS	1	0.825	0.899	24.810	0.119	0.119	0.000	0.000	0.000	0.000
227	B	228	GLU	-1	-0.866	-0.879	22.281	-0.137	-0.137	0.000	0.000	0.000	0.000
228	B	229	TYR	0	-0.038	-0.086	18.451	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.926	-0.951	17.806	-0.141	-0.141	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.053	-0.033	11.714	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	232	LEU	0	0.007	0.011	15.667	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ALA)