FMO DATABASE

FMODB ID: 22YKR

Calculation Name: 4EQ6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ6

Chain ID: B

ChEMBL ID:

UniProt ID: P40465

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2633856.195007
FMO2-HF: Nuclear repulsion	2546543.876826
FMO2-HF: Total energy	-87312.31818
FMO2-MP2: Total energy	-87566.399812

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-7.685	-1.422	3.483	-2.842	-6.903	0.001

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	3	VAL	0	0.019	0.000	2.270	-2.718	0.402	2.386	-1.521	-3.984	0.003
4	B	4	LEU	0	0.016	0.003	2.149	-1.765	0.019	1.003	-0.829	-1.958	-0.004
5	B	5	LYS	1	0.858	0.914	3.076	-3.785	-2.426	0.094	-0.492	-0.961	0.002
6	B	6	ASN	0	-0.018	-0.004	5.959	0.465	0.465	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.010	0.027	7.052	0.113	0.113	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.843	0.918	8.900	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.016	0.009	12.147	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.004	-0.005	15.080	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.038	0.023	18.727	0.003	0.003	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.048	0.013	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.069	0.030	24.510	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.013	-0.008	21.793	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	15	PHE	0	-0.022	-0.009	20.877	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.041	-0.012	26.648	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.028	-0.006	28.742	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.013	-0.010	29.623	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.014	0.011	31.849	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.765	0.871	32.396	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.043	0.026	35.804	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.003	-0.011	32.997	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	23	ILE	0	-0.040	-0.015	39.582	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.000	0.002	42.298	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.014	0.011	44.169	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.032	0.029	46.431	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.036	-0.008	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.862	-0.925	50.700	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.065	-0.039	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.798	0.852	41.439	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.067	-0.041	45.915	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.008	0.019	45.762	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.040	-0.013	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	34	SER	0	0.015	0.005	36.804	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.761	-0.857	37.142	0.005	0.005	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.811	-0.909	31.555	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.012	-0.014	35.177	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.809	-0.894	36.910	0.003	0.003	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.022	0.004	35.207	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.796	0.882	30.951	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.005	0.011	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.015	-0.019	38.548	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	PHE	0	-0.052	-0.027	37.422	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.020	0.015	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.025	0.011	45.100	0.001	0.001	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.010	0.011	48.008	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.029	-0.009	51.251	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.692	-0.831	54.045	0.000	0.000	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.053	0.008	57.402	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.865	-0.894	60.913	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.046	0.021	61.066	0.000	0.000	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.958	0.971	61.654	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.005	0.013	57.662	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.011	-0.025	56.604	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	VAL	0	0.027	-0.002	57.427	0.000	0.000	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.039	0.030	53.040	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.017	0.008	52.287	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	GLN	0	-0.041	-0.040	53.438	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.844	0.911	52.865	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.024	0.009	47.668	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.003	0.005	49.478	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.052	-0.008	51.229	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	CYS	0	-0.083	-0.030	47.630	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	THR	0	-0.041	-0.005	48.063	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.013	-0.018	46.975	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.024	0.002	48.847	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.869	-0.935	46.511	0.014	0.014	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.813	-0.874	44.220	0.012	0.012	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.840	0.918	47.759	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.035	-0.005	47.990	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.009	0.013	49.174	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.005	-0.003	50.809	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.002	-0.014	50.705	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.726	-0.846	54.543	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.021	-0.012	55.192	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.015	-0.014	59.147	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.004	0.022	61.386	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.065	-0.028	61.364	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	TRP	0	-0.038	-0.045	55.644	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.033	-0.036	60.058	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.028	-0.026	61.544	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	GLN	0	0.067	0.017	64.542	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.883	0.952	66.040	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.062	-0.034	62.438	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.886	0.966	60.678	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	86	GLN	0	0.044	0.017	54.647	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.062	0.020	54.442	0.000	0.000	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.001	0.001	53.340	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.023	-0.006	52.321	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.016	0.026	51.002	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	TYR	0	0.029	-0.001	54.365	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	MET	0	-0.011	0.000	54.960	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.051	-0.042	56.795	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.086	0.046	59.584	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.054	0.022	61.197	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.068	-0.034	59.400	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.055	-0.035	55.683	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	ILE	0	0.062	0.044	58.029	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.015	0.019	58.586	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	ILE	0	0.029	0.001	51.477	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.020	0.000	53.749	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.030	0.020	54.432	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.013	0.007	51.681	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.048	-0.032	48.871	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	VAL	0	0.024	0.015	49.993	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	PHE	0	-0.026	-0.015	51.126	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.012	-0.004	47.244	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.827	-0.919	46.294	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	LEU	0	0.026	0.024	46.553	0.001	0.001	0.000	0.000	0.000	0.000
110	B	110	LEU	0	-0.051	-0.022	46.296	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	TYR	0	-0.017	-0.031	37.467	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.907	-0.956	42.948	0.012	0.012	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.059	-0.062	44.420	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.047	0.019	44.006	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	115	MET	0	0.006	-0.003	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.835	-0.883	49.628	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.055	-0.023	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	118	LEU	0	0.030	-0.010	48.252	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.946	0.974	52.470	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.892	0.950	54.835	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	121	CYS	0	-0.116	-0.044	54.449	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	122	GLN	0	-0.064	-0.031	56.894	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.034	0.054	52.361	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.885	-0.943	55.399	0.011	0.011	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.012	-0.024	52.930	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	PHE	0	0.036	0.003	48.439	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.072	-0.021	48.027	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.006	-0.013	47.801	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	GLN	0	0.023	0.048	40.989	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.041	-0.034	44.487	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.872	0.909	43.453	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	132	GLY	0	0.017	-0.012	43.427	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.030	-0.012	45.427	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	VAL	0	0.020	0.004	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.031	-0.011	49.198	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.757	-0.878	52.351	0.001	0.001	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.016	0.007	55.603	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.002	-0.022	50.023	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.019	-0.012	54.682	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.009	0.002	57.428	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.031	0.006	53.459	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.010	-0.012	53.998	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	153	ASN	0	0.044	-0.003	53.652	0.000	0.000	0.000	0.000	0.000	0.000
144	B	154	LEU	0	0.072	0.030	46.518	0.001	0.001	0.000	0.000	0.000	0.000
145	B	155	SER	0	0.021	0.027	47.931	0.000	0.000	0.000	0.000	0.000	0.000
146	B	156	LYS	1	0.926	0.968	48.048	0.001	0.001	0.000	0.000	0.000	0.000
147	B	157	PHE	0	0.065	0.017	48.545	0.001	0.001	0.000	0.000	0.000	0.000
148	B	158	GLU	-1	-0.855	-0.901	41.595	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	159	LYS	1	0.800	0.895	44.074	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	160	LEU	0	0.008	0.001	45.299	0.001	0.001	0.000	0.000	0.000	0.000
151	B	161	PHE	0	0.067	0.036	38.882	0.001	0.001	0.000	0.000	0.000	0.000
152	B	162	LYS	1	0.955	0.976	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	163	ILE	0	-0.016	-0.008	40.956	0.001	0.001	0.000	0.000	0.000	0.000
154	B	164	LEU	0	0.048	0.020	42.688	0.001	0.001	0.000	0.000	0.000	0.000
155	B	165	ARG	1	0.921	0.971	35.477	0.001	0.001	0.000	0.000	0.000	0.000
156	B	166	LYS	1	0.853	0.952	37.999	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	167	LEU	0	0.009	0.002	38.744	0.001	0.001	0.000	0.000	0.000	0.000
158	B	168	ARG	1	0.825	0.923	36.905	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	169	GLU	-1	-0.892	-0.933	32.190	0.009	0.009	0.000	0.000	0.000	0.000
160	B	170	PHE	0	-0.066	-0.023	35.130	0.001	0.001	0.000	0.000	0.000	0.000
161	B	171	LEU	0	0.018	0.001	37.431	0.001	0.001	0.000	0.000	0.000	0.000
162	B	172	GLY	0	0.031	0.036	37.416	0.001	0.001	0.000	0.000	0.000	0.000
163	B	173	CYS	0	-0.016	0.016	38.268	0.000	0.000	0.000	0.000	0.000	0.000
164	B	174	TRP	0	0.018	0.020	40.704	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	175	ILE	0	-0.028	-0.031	42.074	0.000	0.000	0.000	0.000	0.000	0.000
166	B	176	ILE	0	0.019	0.015	44.596	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	177	THR	0	-0.029	-0.020	47.549	0.000	0.000	0.000	0.000	0.000	0.000
168	B	178	LYS	1	0.822	0.910	50.062	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.066	-0.039	53.205	0.000	0.000	0.000	0.000	0.000	0.000
170	B	180	PHE	0	0.028	0.021	55.094	0.000	0.000	0.000	0.000	0.000	0.000
171	B	181	PRO	0	0.066	0.031	57.037	0.000	0.000	0.000	0.000	0.000	0.000
172	B	182	THR	0	-0.023	-0.036	57.849	0.000	0.000	0.000	0.000	0.000	0.000
173	B	183	ASP	-1	-0.903	-0.939	59.513	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	184	PHE	0	0.019	0.013	60.632	0.000	0.000	0.000	0.000	0.000	0.000
175	B	185	TYR	0	-0.055	-0.032	55.766	0.000	0.000	0.000	0.000	0.000	0.000
176	B	186	ASN	0	0.015	0.022	61.943	0.000	0.000	0.000	0.000	0.000	0.000
177	B	187	GLY	0	0.016	0.015	64.799	0.000	0.000	0.000	0.000	0.000	0.000
178	B	188	ILE	0	0.024	0.002	67.061	0.000	0.000	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.916	-0.955	70.737	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	190	ASN	0	-0.040	-0.021	68.450	0.000	0.000	0.000	0.000	0.000	0.000
181	B	191	THR	0	-0.013	-0.004	68.796	0.000	0.000	0.000	0.000	0.000	0.000
182	B	192	LEU	0	-0.061	-0.017	64.495	0.000	0.000	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.085	-0.031	64.028	0.000	0.000	0.000	0.000	0.000	0.000
184	B	208	PRO	0	0.028	0.025	51.918	0.000	0.000	0.000	0.000	0.000	0.000
185	B	209	THR	0	0.020	-0.029	52.165	0.001	0.001	0.000	0.000	0.000	0.000
186	B	210	LYS	1	0.925	0.979	53.696	0.003	0.003	0.000	0.000	0.000	0.000
187	B	211	LEU	0	0.006	0.010	50.217	0.000	0.000	0.000	0.000	0.000	0.000
188	B	212	PRO	0	-0.012	-0.018	48.219	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	213	ASP	-1	-0.778	-0.903	44.517	-0.009	-0.009	0.000	0.000	0.000	0.000
190	B	214	SER	0	-0.065	-0.033	43.173	0.000	0.000	0.000	0.000	0.000	0.000
191	B	215	TYR	0	0.029	-0.008	42.924	0.000	0.000	0.000	0.000	0.000	0.000
192	B	216	MET	0	-0.009	-0.002	44.068	0.001	0.001	0.000	0.000	0.000	0.000
193	B	217	LYS	1	0.805	0.905	39.123	0.010	0.010	0.000	0.000	0.000	0.000
194	B	218	GLY	0	-0.011	-0.001	39.670	0.000	0.000	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.083	-0.027	39.985	0.001	0.001	0.000	0.000	0.000	0.000
196	B	220	ASP	-1	-0.762	-0.849	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	221	LEU	0	-0.036	-0.029	40.077	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	222	ILE	0	-0.017	-0.005	43.261	0.001	0.001	0.000	0.000	0.000	0.000
199	B	223	ILE	0	-0.006	-0.014	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	224	TYR	0	-0.058	-0.040	49.600	0.000	0.000	0.000	0.000	0.000	0.000
201	B	225	ARG	1	0.833	0.908	52.962	0.000	0.000	0.000	0.000	0.000	0.000
202	B	226	GLU	-1	-0.812	-0.873	56.093	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	227	VAL	0	-0.016	-0.038	58.947	0.000	0.000	0.000	0.000	0.000	0.000
204	B	228	VAL	0	-0.017	0.008	60.523	0.000	0.000	0.000	0.000	0.000	0.000
205	B	229	ASP	-1	-0.771	-0.866	63.481	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	230	GLY	0	0.007	0.005	65.073	0.000	0.000	0.000	0.000	0.000	0.000
207	B	231	ARG	1	0.775	0.874	59.873	0.003	0.003	0.000	0.000	0.000	0.000
208	B	232	PRO	0	-0.016	-0.010	59.270	0.000	0.000	0.000	0.000	0.000	0.000
209	B	233	GLN	0	0.014	0.018	56.417	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	TYR	0	0.039	-0.004	52.341	0.000	0.000	0.000	0.000	0.000	0.000
211	B	235	ARG	1	0.863	0.921	51.199	0.006	0.006	0.000	0.000	0.000	0.000
212	B	236	ARG	1	0.938	0.966	40.985	0.006	0.006	0.000	0.000	0.000	0.000
213	B	237	ILE	0	-0.022	-0.008	44.800	0.000	0.000	0.000	0.000	0.000	0.000

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