FMO DATABASE

FMODB ID: ZY4JN

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2917836.235771
FMO2-HF: Nuclear repulsion	2825170.888255
FMO2-HF: Total energy	-92665.347516
FMO2-MP2: Total energy	-92936.483837

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.
-3.722	0.598	0.073	-2.136	-2.257	-0.003

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 : 0.080 / 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	0.099	0.050	2.951	-2.673	-0.509	0.005	-1.073	-1.095	0.003
4	B	5	SER	0	-0.056	-0.034	3.071	-3.341	-2.246	0.058	-0.609	-0.544	-0.006
5	B	6	HIS	0	0.049	0.028	3.553	-0.327	0.171	0.010	-0.145	-0.363	-0.001
6	B	7	ASN	0	0.054	0.019	5.753	0.354	0.354	0.000	0.000	0.000	0.000
7	B	8	PRO	0	0.033	0.013	8.757	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	9	VAL	0	0.100	0.063	10.692	0.041	0.041	0.000	0.000	0.000	0.000
9	B	10	ILE	0	-0.043	-0.014	11.701	0.036	0.036	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.039	-0.016	9.120	0.018	0.018	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.033	0.027	11.939	0.047	0.047	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.989	0.995	15.307	0.248	0.248	0.000	0.000	0.000	0.000
13	B	14	ARG	1	0.794	0.903	11.192	0.481	0.481	0.000	0.000	0.000	0.000
14	B	15	ILE	0	0.018	0.009	13.451	0.023	0.023	0.000	0.000	0.000	0.000
15	B	16	LEU	0	0.030	0.017	16.915	0.025	0.025	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.044	-0.054	18.687	0.015	0.015	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.011	-0.008	19.856	0.013	0.013	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.057	-0.024	16.959	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.871	-0.918	11.180	-0.500	-0.500	0.000	0.000	0.000	0.000
20	B	21	SER	0	-0.056	-0.025	15.473	0.027	0.027	0.000	0.000	0.000	0.000
21	B	22	SER	0	0.031	-0.009	16.327	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.035	0.023	18.679	0.008	0.008	0.000	0.000	0.000	0.000
23	B	24	PHE	0	0.032	0.022	21.374	0.012	0.012	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.016	-0.004	19.960	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	26	LEU	0	-0.003	0.008	22.157	0.010	0.010	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.049	-0.035	23.140	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.011	0.011	24.544	0.009	0.009	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.755	-0.869	26.935	-0.062	-0.062	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.017	0.010	29.631	0.006	0.006	0.000	0.000	0.000	0.000
30	B	31	ILE	0	0.027	-0.001	32.749	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.010	0.020	32.949	0.000	0.000	0.000	0.000	0.000	0.000
32	B	33	GLN	0	-0.033	-0.037	29.019	0.002	0.002	0.000	0.000	0.000	0.000
33	B	34	THR	0	0.028	0.029	30.854	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	35	SER	0	0.038	-0.010	28.719	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.006	-0.003	29.414	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	37	LYS	1	0.907	0.955	29.802	0.061	0.061	0.000	0.000	0.000	0.000
37	B	38	LEU	0	0.048	0.027	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	39	ILE	0	0.008	-0.001	26.078	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	40	GLN	0	-0.010	-0.018	27.881	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	41	GLU	-1	-0.755	-0.832	24.175	-0.125	-0.125	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.013	0.013	21.037	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.033	0.005	24.873	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	44	HIS	0	0.016	0.017	25.371	0.004	0.004	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.018	-0.001	21.562	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.104	-0.078	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.949	0.970	24.575	0.097	0.097	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.022	0.008	24.788	0.004	0.004	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.867	0.933	17.533	0.241	0.241	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.010	0.005	23.566	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.090	-0.013	22.618	0.000	0.000	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.890	-0.959	26.442	-0.082	-0.082	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.076	-0.041	22.811	0.004	0.004	0.000	0.000	0.000	0.000
53	B	54	PRO	0	-0.022	-0.004	29.301	0.003	0.003	0.000	0.000	0.000	0.000
54	B	55	ILE	0	-0.002	-0.008	30.035	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	56	VAL	0	0.013	0.011	32.222	0.005	0.005	0.000	0.000	0.000	0.000
56	B	57	TYR	0	-0.019	-0.032	33.078	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.017	-0.020	33.805	0.004	0.004	0.000	0.000	0.000	0.000
58	B	59	SER	0	-0.039	-0.028	35.940	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	60	PHE	0	0.028	-0.009	36.162	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.798	-0.871	37.219	-0.041	-0.041	0.000	0.000	0.000	0.000
61	B	62	THR	0	-0.032	-0.016	37.784	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	63	VAL	0	0.037	0.008	40.256	0.000	0.000	0.000	0.000	0.000	0.000
63	B	64	ASN	0	-0.042	-0.019	41.566	0.002	0.002	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.946	0.978	40.308	0.043	0.043	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.034	0.028	35.795	0.000	0.000	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.025	0.006	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	TYR	0	-0.023	-0.012	32.792	0.000	0.000	0.000	0.000	0.000	0.000
68	B	69	CYS	0	-0.091	-0.030	34.272	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	70	THR	0	0.001	-0.006	35.056	0.001	0.001	0.000	0.000	0.000	0.000
70	B	71	GLN	0	0.012	0.005	36.780	0.005	0.005	0.000	0.000	0.000	0.000
71	B	72	PHE	0	-0.024	-0.018	37.391	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	73	ILE	0	0.004	0.003	37.772	0.002	0.002	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.821	-0.882	40.086	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.033	-0.030	39.735	0.001	0.001	0.000	0.000	0.000	0.000
75	B	76	THR	0	-0.055	-0.036	41.859	0.002	0.002	0.000	0.000	0.000	0.000
76	B	77	GLN	0	-0.041	-0.015	44.459	0.003	0.003	0.000	0.000	0.000	0.000
77	B	78	MET	0	-0.058	-0.016	42.043	0.002	0.002	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.772	-0.873	44.471	-0.028	-0.028	0.000	0.000	0.000	0.000
79	B	80	PHE	0	0.054	0.009	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	81	VAL	0	0.002	-0.005	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	82	HIS	0	-0.046	-0.049	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	83	LEU	0	0.060	0.041	38.095	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.025	0.008	36.579	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	LYS	1	0.855	0.934	38.192	0.027	0.027	0.000	0.000	0.000	0.000
85	B	86	GLN	0	-0.007	0.006	40.141	0.000	0.000	0.000	0.000	0.000	0.000
86	B	87	ILE	0	0.008	0.006	33.994	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	88	ILE	0	0.039	0.013	35.108	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	89	SER	0	-0.108	-0.046	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	90	TYR	0	-0.035	-0.023	36.753	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	LEU	0	-0.050	-0.027	31.323	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	92	PRO	0	-0.047	-0.022	31.436	0.004	0.004	0.000	0.000	0.000	0.000
92	B	93	ALA	0	0.045	0.018	33.912	0.000	0.000	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.005	0.017	35.338	0.000	0.000	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.047	-0.043	34.285	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	96	ALA	0	-0.013	0.010	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.018	-0.001	33.282	0.002	0.002	0.000	0.000	0.000	0.000
97	B	98	GLN	0	-0.024	0.005	27.793	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.051	0.033	30.856	0.002	0.002	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.957	0.980	29.135	0.068	0.068	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.900	0.952	20.987	0.167	0.167	0.000	0.000	0.000	0.000
101	B	102	HIS	0	0.009	-0.010	27.378	0.005	0.005	0.000	0.000	0.000	0.000
102	B	103	MET	0	-0.005	0.013	26.034	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.020	0.001	28.031	0.007	0.007	0.000	0.000	0.000	0.000
104	B	105	ILE	0	-0.013	-0.003	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.019	0.012	30.478	0.006	0.006	0.000	0.000	0.000	0.000
106	B	107	ASP	-1	-0.739	-0.843	31.588	-0.053	-0.053	0.000	0.000	0.000	0.000
107	B	108	SER	0	0.003	0.004	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.018	-0.016	28.961	0.002	0.002	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.019	-0.006	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	111	TYR	0	0.004	-0.002	35.849	0.004	0.004	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.042	-0.002	34.276	0.002	0.002	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.017	-0.017	36.645	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	THR	0	0.055	0.011	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.837	-0.896	35.158	-0.024	-0.024	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.047	-0.017	36.950	0.000	0.000	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.011	0.007	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	118	THR	0	0.020	-0.010	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	119	ARG	1	0.879	0.940	31.784	0.028	0.028	0.000	0.000	0.000	0.000
119	B	120	PHE	0	0.027	0.004	31.786	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	121	LEU	0	-0.007	-0.016	27.130	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	-0.096	-0.041	29.328	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.853	-0.923	30.906	-0.037	-0.037	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.015	-0.003	30.288	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	125	ALA	0	-0.017	0.012	27.214	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.045	0.003	27.056	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	PRO	0	-0.024	-0.004	24.761	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	128	HIS	0	-0.056	-0.046	24.805	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	129	CYS	0	-0.034	0.003	26.567	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	130	THR	0	-0.025	-0.004	22.004	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	131	MET	0	-0.013	-0.001	24.704	0.006	0.006	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.028	-0.019	24.061	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	133	ALA	0	0.008	0.006	26.184	0.008	0.008	0.000	0.000	0.000	0.000
133	B	134	THR	0	0.030	0.040	27.214	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	135	TYR	0	-0.036	-0.021	29.041	0.005	0.005	0.000	0.000	0.000	0.000
135	B	136	HIS	1	0.798	0.852	30.273	0.047	0.047	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.833	0.894	26.636	0.058	0.058	0.000	0.000	0.000	0.000
137	B	138	ASP	-1	-0.800	-0.898	31.909	-0.032	-0.032	0.000	0.000	0.000	0.000
138	B	139	ILE	0	-0.010	0.010	35.419	0.003	0.003	0.000	0.000	0.000	0.000
139	B	140	LYS	1	0.847	0.910	36.654	0.021	0.021	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.786	-0.892	36.039	-0.026	-0.026	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.813	-0.894	38.931	-0.025	-0.025	0.000	0.000	0.000	0.000
142	B	143	ASN	0	-0.010	-0.017	42.363	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	ARG	1	0.899	0.924	35.721	0.016	0.016	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.019	-0.010	41.748	0.001	0.001	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.032	-0.015	44.559	0.001	0.001	0.000	0.000	0.000	0.000
146	B	147	ILE	0	0.008	0.018	44.279	0.000	0.000	0.000	0.000	0.000	0.000
147	B	148	PRO	0	-0.050	-0.019	41.092	0.000	0.000	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.837	-0.919	43.376	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	150	TRP	0	-0.013	-0.019	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	151	ASN	0	-0.081	-0.033	42.891	0.002	0.002	0.000	0.000	0.000	0.000
151	B	152	ASN	0	0.006	0.012	39.693	0.000	0.000	0.000	0.000	0.000	0.000
152	B	153	ASN	0	-0.025	-0.026	36.595	0.001	0.001	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.033	-0.002	33.882	0.000	0.000	0.000	0.000	0.000	0.000
154	B	155	PRO	0	-0.001	0.005	30.737	0.001	0.001	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.802	-0.876	31.800	-0.021	-0.021	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.808	0.885	31.699	0.029	0.029	0.000	0.000	0.000	0.000
157	B	158	LEU	0	0.025	0.028	27.258	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.043	-0.059	27.437	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	160	LEU	0	-0.028	-0.006	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.003	-0.006	26.732	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	GLN	0	0.017	-0.010	23.148	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	163	PHE	0	-0.050	-0.007	22.178	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.041	-0.033	22.499	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	165	ALA	0	-0.022	0.017	21.695	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.053	-0.050	17.672	0.006	0.006	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.037	-0.007	16.011	-0.030	-0.030	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.012	0.022	18.076	0.018	0.018	0.000	0.000	0.000	0.000
168	B	169	VAL	0	-0.015	-0.017	18.949	-0.021	-0.021	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.778	-0.855	21.210	-0.051	-0.051	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.014	-0.005	22.918	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	172	ASP	-1	-0.849	-0.921	25.452	-0.043	-0.043	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.018	-0.005	27.159	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	174	VAL	0	-0.002	0.001	26.384	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.009	0.000	29.282	0.000	0.000	0.000	0.000	0.000	0.000
175	B	176	THR	0	-0.005	-0.014	32.048	0.001	0.001	0.000	0.000	0.000	0.000
176	B	177	GLY	0	-0.041	-0.012	34.236	0.002	0.002	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.004	-0.023	36.885	0.000	0.000	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.060	-0.001	38.278	0.002	0.002	0.000	0.000	0.000	0.000
179	B	180	ASP	-1	-0.850	-0.926	34.461	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	181	THR	0	-0.005	-0.041	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	182	GLU	-1	-0.868	-0.921	33.573	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.838	-0.913	36.010	-0.011	-0.011	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.054	-0.036	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	185	SER	0	-0.016	-0.013	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	GLU	-1	-0.955	-0.972	37.251	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.017	-0.011	40.845	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	LEU	0	-0.042	-0.029	36.428	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	189	ASN	0	-0.036	-0.016	38.791	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.855	-0.881	41.841	-0.010	-0.010	0.000	0.000	0.000	0.000
190	B	191	PHE	0	-0.066	-0.041	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	192	ARG	1	0.774	0.870	44.516	0.011	0.011	0.000	0.000	0.000	0.000
192	B	193	ILE	0	-0.024	-0.014	40.550	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.022	0.033	39.040	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.931	0.940	40.691	0.020	0.020	0.000	0.000	0.000	0.000
195	B	196	GLY	0	0.025	0.007	37.592	0.001	0.001	0.000	0.000	0.000	0.000
196	B	197	LEU	0	0.009	0.024	34.870	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	198	ASN	0	-0.039	-0.032	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	199	ASN	0	-0.020	0.006	31.862	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.843	-0.918	31.499	-0.067	-0.067	0.000	0.000	0.000	0.000
200	B	201	ILE	0	-0.017	0.007	26.894	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.024	-0.012	25.247	0.005	0.005	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.029	0.015	21.431	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	204	LEU	0	-0.055	-0.024	19.420	0.000	0.000	0.000	0.000	0.000	0.000
204	B	205	ARG	1	0.880	0.925	18.227	0.056	0.056	0.000	0.000	0.000	0.000
205	B	206	LEU	0	-0.052	-0.021	13.697	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	207	VAL	0	0.042	0.014	15.025	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	208	ASN	0	0.000	-0.010	10.581	0.048	0.048	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.910	0.964	12.508	0.081	0.081	0.000	0.000	0.000	0.000
209	B	210	ARG	1	0.876	0.927	3.801	1.946	2.509	0.000	-0.309	-0.255	0.001
210	B	211	LYS	1	1.011	0.989	11.230	0.290	0.290	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.044	-0.020	8.572	0.016	0.016	0.000	0.000	0.000	0.000
212	B	213	GLY	0	0.048	0.031	11.205	0.055	0.055	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.857	0.922	6.956	-0.066	-0.066	0.000	0.000	0.000	0.000
214	B	215	SER	0	0.037	0.018	11.950	-0.079	-0.079	0.000	0.000	0.000	0.000
215	B	216	LEU	0	-0.114	-0.054	7.415	0.026	0.026	0.000	0.000	0.000	0.000
216	B	217	GLU	-1	-0.821	-0.896	11.403	-0.084	-0.084	0.000	0.000	0.000	0.000
217	B	218	TYR	0	-0.037	-0.035	7.410	-0.158	-0.158	0.000	0.000	0.000	0.000
218	B	219	ASP	-1	-0.813	-0.889	13.687	-0.078	-0.078	0.000	0.000	0.000	0.000
219	B	220	PHE	0	-0.061	-0.060	13.289	-0.035	-0.035	0.000	0.000	0.000	0.000
220	B	221	ILE	0	0.065	0.049	18.540	0.016	0.016	0.000	0.000	0.000	0.000
221	B	222	VAL	0	-0.025	-0.024	21.401	-0.019	-0.019	0.000	0.000	0.000	0.000
222	B	223	ASN	0	0.033	0.009	23.440	0.016	0.016	0.000	0.000	0.000	0.000
223	B	224	SER	0	-0.025	-0.042	26.514	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.030	-0.009	28.189	0.002	0.002	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.072	-0.066	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	227	HIS	1	0.806	0.885	25.203	0.101	0.101	0.000	0.000	0.000	0.000
227	B	228	GLU	-1	-0.879	-0.886	22.839	-0.117	-0.117	0.000	0.000	0.000	0.000
228	B	229	TYR	0	-0.069	-0.085	18.767	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.907	-0.947	18.297	-0.126	-0.126	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.062	-0.041	12.361	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	232	LEU	0	0.015	0.023	16.625	0.020	0.020	0.000	0.000	0.000	0.000

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