FMO DATABASE

FMODB ID: JQ3G9

Calculation Name: 1YOX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YOX

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HXU4

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098788.708501
FMO2-HF: Nuclear repulsion	2022126.261763
FMO2-HF: Total energy	-76662.446738
FMO2-MP2: Total energy	-76884.415459

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.
-16.362	-10.963	4.502	-5.586	-4.315	-0.049

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 : -0.056 / q_NPA : -0.031

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	HIS	0	0.009	0.007	3.488	-1.667	-0.064	0.006	-0.794	-0.815	0.002
4	B	5	GLU	-1	-0.920	-0.963	5.259	-1.681	-1.681	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.058	-0.016	7.377	0.270	0.270	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.789	-0.866	10.944	-0.600	-0.600	0.000	0.000	0.000	0.000
7	B	8	TYR	0	-0.058	-0.068	14.072	0.066	0.066	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.844	0.906	17.141	0.223	0.223	0.000	0.000	0.000	0.000
9	B	10	ILE	0	-0.007	-0.004	20.198	0.005	0.005	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.043	-0.014	22.772	0.011	0.011	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.049	0.024	26.178	0.006	0.006	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.914	-0.967	28.797	-0.110	-0.110	0.000	0.000	0.000	0.000
13	B	14	SER	0	-0.042	-0.038	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.091	-0.041	30.242	0.005	0.005	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.012	0.003	25.660	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	17	THR	0	-0.013	-0.012	24.031	0.011	0.011	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.005	0.025	18.182	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.788	-0.849	20.943	-0.208	-0.208	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.003	-0.012	14.642	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.914	-0.980	15.949	-0.335	-0.335	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.052	-0.023	13.020	-0.059	-0.059	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.827	-0.917	12.678	-0.453	-0.453	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.105	-0.071	14.222	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.007	0.006	13.120	-0.056	-0.056	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.836	-0.897	9.886	-1.021	-1.021	0.000	0.000	0.000	0.000
26	B	27	THR	0	-0.026	-0.005	10.827	0.214	0.214	0.000	0.000	0.000	0.000
27	B	28	VAL	0	0.012	0.015	11.067	-0.135	-0.135	0.000	0.000	0.000	0.000
28	B	29	ILE	0	-0.068	-0.029	11.564	0.094	0.094	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.093	0.039	14.604	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.917	-0.962	18.038	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.019	-0.010	21.149	-0.017	-0.017	0.000	0.000	0.000	0.000
32	B	33	GLY	0	-0.062	-0.038	23.858	0.009	0.009	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.058	0.040	22.159	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	35	MET	0	-0.062	-0.011	22.802	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.063	-0.036	24.144	0.004	0.004	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.041	-0.066	24.810	0.016	0.016	0.000	0.000	0.000	0.000
37	B	38	MET	0	0.015	0.003	22.960	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.005	0.003	22.649	0.012	0.012	0.000	0.000	0.000	0.000
39	B	40	GLY	0	-0.024	-0.022	24.351	0.000	0.000	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.809	-0.901	21.673	-0.168	-0.168	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.029	0.015	18.850	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.817	0.901	20.126	0.177	0.177	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.027	0.009	19.514	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	45	THR	0	0.013	0.019	18.263	0.016	0.016	0.000	0.000	0.000	0.000
45	B	46	ALA	0	-0.029	-0.014	19.180	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.918	0.972	13.995	-0.134	-0.134	0.000	0.000	0.000	0.000
47	B	75	MET	0	-0.089	-0.046	14.981	0.000	0.000	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.017	-0.012	17.939	0.025	0.025	0.000	0.000	0.000	0.000
49	B	77	HIS	0	0.009	0.010	12.712	0.018	0.018	0.000	0.000	0.000	0.000
50	B	78	PHE	0	0.021	-0.012	16.092	0.034	0.034	0.000	0.000	0.000	0.000
51	B	79	THR	0	0.042	-0.022	14.163	-0.041	-0.041	0.000	0.000	0.000	0.000
52	B	80	ASN	0	-0.028	-0.005	15.718	0.102	0.102	0.000	0.000	0.000	0.000
53	B	81	GLU	-1	-0.919	-0.981	16.751	-0.244	-0.244	0.000	0.000	0.000	0.000
54	B	82	GLY	0	-0.055	-0.020	19.231	0.029	0.029	0.000	0.000	0.000	0.000
55	B	83	GLN	0	-0.049	-0.015	19.313	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	84	GLY	0	-0.042	-0.034	19.871	0.009	0.009	0.000	0.000	0.000	0.000
57	B	85	LYS	1	1.003	1.002	17.745	0.275	0.275	0.000	0.000	0.000	0.000
58	B	86	GLN	0	-0.021	0.016	18.206	0.058	0.058	0.000	0.000	0.000	0.000
59	B	87	HIS	0	0.023	0.004	18.445	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	88	VAL	0	0.009	0.009	18.153	0.033	0.033	0.000	0.000	0.000	0.000
61	B	89	ALA	0	-0.045	-0.007	20.218	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	90	PHE	0	0.014	0.004	17.928	0.022	0.022	0.000	0.000	0.000	0.000
63	B	91	ALA	0	0.018	0.006	22.531	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	92	ALA	0	0.050	0.034	24.678	0.008	0.008	0.000	0.000	0.000	0.000
65	B	93	PRO	0	-0.015	-0.008	25.885	0.000	0.000	0.000	0.000	0.000	0.000
66	B	94	TYR	0	-0.053	-0.050	26.002	0.008	0.008	0.000	0.000	0.000	0.000
67	B	95	PRO	0	0.024	0.012	29.484	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	96	GLY	0	0.004	-0.017	28.742	0.008	0.008	0.000	0.000	0.000	0.000
69	B	97	SER	0	0.010	0.027	26.395	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	98	VAL	0	0.052	0.025	20.467	0.007	0.007	0.000	0.000	0.000	0.000
71	B	99	VAL	0	-0.055	-0.034	19.342	0.001	0.001	0.000	0.000	0.000	0.000
72	B	100	ALA	0	0.027	0.019	15.979	0.005	0.005	0.000	0.000	0.000	0.000
73	B	101	VAL	0	-0.086	-0.057	14.113	0.033	0.033	0.000	0.000	0.000	0.000
74	B	102	ASP	-1	-0.802	-0.889	10.144	-0.678	-0.678	0.000	0.000	0.000	0.000
75	B	103	LEU	0	-0.037	-0.039	8.479	0.124	0.124	0.000	0.000	0.000	0.000
76	B	104	ASP	-1	-0.843	-0.914	7.827	-0.477	-0.477	0.000	0.000	0.000	0.000
77	B	105	ASP	-1	-0.981	-0.976	10.224	-0.199	-0.199	0.000	0.000	0.000	0.000
78	B	106	VAL	0	-0.157	-0.088	12.775	0.052	0.052	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.021	-0.006	12.737	0.054	0.054	0.000	0.000	0.000	0.000
80	B	108	GLY	0	0.032	0.025	9.298	0.105	0.105	0.000	0.000	0.000	0.000
81	B	109	ARG	1	0.752	0.847	10.027	-0.229	-0.229	0.000	0.000	0.000	0.000
82	B	110	LEU	0	-0.001	0.015	12.859	-0.057	-0.057	0.000	0.000	0.000	0.000
83	B	111	PHE	0	-0.055	-0.039	15.356	0.057	0.057	0.000	0.000	0.000	0.000
84	B	112	CYS	0	0.044	0.031	17.804	-0.038	-0.038	0.000	0.000	0.000	0.000
85	B	113	GLN	0	-0.071	-0.050	19.832	0.022	0.022	0.000	0.000	0.000	0.000
86	B	114	LYS	1	0.948	0.963	21.623	-0.070	-0.070	0.000	0.000	0.000	0.000
87	B	115	ASP	-1	-0.903	-0.958	22.348	0.002	0.002	0.000	0.000	0.000	0.000
88	B	116	SER	0	-0.053	-0.018	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	117	PHE	0	-0.025	0.001	14.369	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	118	LEU	0	0.002	0.022	18.479	0.006	0.006	0.000	0.000	0.000	0.000
91	B	119	CYS	0	-0.028	-0.016	16.041	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	120	ALA	0	-0.002	-0.002	11.137	0.011	0.011	0.000	0.000	0.000	0.000
93	B	121	ALA	0	0.080	0.058	7.898	0.074	0.074	0.000	0.000	0.000	0.000
94	B	122	TYR	0	0.006	0.022	7.257	0.388	0.388	0.000	0.000	0.000	0.000
95	B	123	GLY	0	0.025	0.020	5.256	-0.717	-0.748	-0.001	-0.012	0.045	0.000
96	B	124	THR	0	-0.067	-0.057	6.228	0.916	0.916	0.000	0.000	0.000	0.000
97	B	125	ARG	1	0.858	0.932	7.216	-1.735	-1.735	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.019	0.006	10.450	-0.105	-0.105	0.000	0.000	0.000	0.000
99	B	127	GLY	0	0.002	0.006	14.001	0.028	0.028	0.000	0.000	0.000	0.000
100	B	128	ILE	0	-0.049	-0.033	16.648	-0.048	-0.048	0.000	0.000	0.000	0.000
101	B	129	ALA	0	-0.035	-0.019	19.481	0.021	0.021	0.000	0.000	0.000	0.000
102	B	130	PHE	0	0.004	0.002	20.983	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	131	THR	0	-0.023	-0.025	24.602	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	132	LYS	1	0.902	0.971	27.434	-0.061	-0.061	0.000	0.000	0.000	0.000
105	B	133	ARG	1	0.968	0.985	31.035	-0.071	-0.071	0.000	0.000	0.000	0.000
106	B	134	LEU	0	0.008	-0.012	34.028	0.002	0.002	0.000	0.000	0.000	0.000
107	B	135	GLY	0	0.015	0.033	36.932	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	144	PHE	0	-0.004	-0.005	26.882	0.002	0.002	0.000	0.000	0.000	0.000
109	B	145	ILE	0	0.009	-0.016	23.024	0.009	0.009	0.000	0.000	0.000	0.000
110	B	146	LEU	0	0.008	0.023	21.813	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	147	GLN	0	0.031	0.001	17.658	0.005	0.005	0.000	0.000	0.000	0.000
112	B	148	LYS	1	0.908	0.968	14.609	-0.323	-0.323	0.000	0.000	0.000	0.000
113	B	149	LEU	0	0.012	0.000	12.274	0.045	0.045	0.000	0.000	0.000	0.000
114	B	150	GLU	-1	-0.856	-0.946	9.689	0.642	0.642	0.000	0.000	0.000	0.000
115	B	151	GLY	0	-0.050	-0.028	5.669	0.334	0.334	0.000	0.000	0.000	0.000
116	B	152	ASP	-1	-0.758	-0.882	2.270	-9.583	-5.788	4.498	-4.777	-3.517	-0.051
117	B	153	GLY	0	0.079	0.067	5.205	-0.393	-0.361	-0.001	-0.003	-0.028	0.000
118	B	154	LEU	0	-0.012	-0.001	6.790	0.405	0.405	0.000	0.000	0.000	0.000
119	B	155	VAL	0	-0.025	-0.021	10.538	0.037	0.037	0.000	0.000	0.000	0.000
120	B	156	PHE	0	0.017	0.011	12.953	0.021	0.021	0.000	0.000	0.000	0.000
121	B	157	VAL	0	0.003	0.000	16.656	0.035	0.035	0.000	0.000	0.000	0.000
122	B	158	HIS	0	0.005	0.002	19.494	-0.024	-0.024	0.000	0.000	0.000	0.000
123	B	159	ALA	0	-0.048	-0.034	23.173	0.017	0.017	0.000	0.000	0.000	0.000
124	B	160	GLY	0	0.031	0.008	26.114	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	161	GLY	0	-0.061	-0.037	29.561	0.005	0.005	0.000	0.000	0.000	0.000
126	B	162	THR	0	0.004	-0.016	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	163	LEU	0	0.030	0.022	24.128	0.007	0.007	0.000	0.000	0.000	0.000
128	B	164	ILE	0	-0.040	-0.027	28.038	0.001	0.001	0.000	0.000	0.000	0.000
129	B	165	ARG	1	0.969	0.997	20.247	0.117	0.117	0.000	0.000	0.000	0.000
130	B	166	ARG	1	0.914	0.954	26.438	0.019	0.019	0.000	0.000	0.000	0.000
131	B	167	GLN	0	0.059	0.035	23.428	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	168	LEU	0	-0.060	-0.014	26.744	0.001	0.001	0.000	0.000	0.000	0.000
133	B	169	ASN	0	-0.004	-0.017	27.539	0.003	0.003	0.000	0.000	0.000	0.000
134	B	170	GLY	0	0.022	0.021	29.650	0.000	0.000	0.000	0.000	0.000	0.000
135	B	171	GLU	-1	-0.870	-0.929	31.160	0.002	0.002	0.000	0.000	0.000	0.000
136	B	172	THR	0	-0.047	-0.041	31.654	0.005	0.005	0.000	0.000	0.000	0.000
137	B	173	LEU	0	-0.012	-0.002	30.075	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	174	ARG	1	0.911	0.952	32.807	-0.012	-0.012	0.000	0.000	0.000	0.000
139	B	175	VAL	0	0.016	0.010	30.010	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	176	ASP	-1	-0.856	-0.941	33.434	0.010	0.010	0.000	0.000	0.000	0.000
141	B	177	THR	0	0.050	0.020	30.326	0.000	0.000	0.000	0.000	0.000	0.000
142	B	178	GLY	0	0.022	0.028	29.748	0.002	0.002	0.000	0.000	0.000	0.000
143	B	179	CYS	0	-0.039	-0.015	29.503	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	180	LEU	0	-0.022	0.011	25.265	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	181	VAL	0	-0.002	0.017	21.986	0.007	0.007	0.000	0.000	0.000	0.000
146	B	182	ALA	0	0.045	0.012	19.374	0.007	0.007	0.000	0.000	0.000	0.000
147	B	183	PHE	0	-0.018	-0.016	20.287	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	184	THR	0	0.062	0.050	17.790	0.005	0.005	0.000	0.000	0.000	0.000
149	B	185	ASP	-1	-0.774	-0.880	16.538	0.217	0.217	0.000	0.000	0.000	0.000
150	B	186	GLY	0	-0.002	0.003	19.598	-0.021	-0.021	0.000	0.000	0.000	0.000
151	B	187	ILE	0	-0.079	-0.024	22.935	-0.012	-0.012	0.000	0.000	0.000	0.000
152	B	188	ASP	-1	-0.893	-0.940	24.500	0.097	0.097	0.000	0.000	0.000	0.000
153	B	189	TYR	0	-0.018	-0.038	23.353	-0.014	-0.014	0.000	0.000	0.000	0.000
154	B	190	ASP	-1	-0.892	-0.946	28.525	0.062	0.062	0.000	0.000	0.000	0.000
155	B	191	VAL	0	0.004	0.019	29.861	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	192	GLN	0	-0.025	-0.022	32.653	0.003	0.003	0.000	0.000	0.000	0.000
157	B	193	LEU	0	0.030	0.015	36.480	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	194	ALA	0	-0.035	0.002	39.386	0.000	0.000	0.000	0.000	0.000	0.000
159	B	195	GLY	0	-0.004	0.002	40.898	0.000	0.000	0.000	0.000	0.000	0.000
160	B	196	GLY	0	0.011	0.008	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	197	LEU	0	-0.064	-0.051	40.968	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	198	LYS	1	0.951	0.975	43.035	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	199	SER	0	0.013	-0.017	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	200	MET	0	-0.017	-0.008	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	201	LEU	0	-0.049	-0.034	45.811	0.002	0.002	0.000	0.000	0.000	0.000
166	B	202	PHE	0	-0.062	-0.037	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	203	GLY	0	0.089	0.064	44.886	0.001	0.001	0.000	0.000	0.000	0.000
168	B	204	GLY	0	-0.027	0.002	45.920	0.001	0.001	0.000	0.000	0.000	0.000
169	B	205	GLU	-1	-0.945	-0.997	43.220	0.020	0.020	0.000	0.000	0.000	0.000
170	B	206	GLY	0	0.034	0.047	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	207	LEU	0	-0.006	0.014	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	208	LEU	0	0.014	0.011	33.637	0.003	0.003	0.000	0.000	0.000	0.000
173	B	209	LEU	0	-0.031	-0.032	35.533	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	210	THR	0	0.001	-0.015	29.078	0.007	0.007	0.000	0.000	0.000	0.000
175	B	211	THR	0	-0.048	-0.018	32.519	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	212	LEU	0	0.024	0.010	26.665	0.007	0.007	0.000	0.000	0.000	0.000
177	B	213	LYS	1	0.947	0.953	29.150	-0.055	-0.055	0.000	0.000	0.000	0.000
178	B	214	GLY	0	0.042	0.059	27.578	0.009	0.009	0.000	0.000	0.000	0.000
179	B	215	SER	0	-0.039	-0.034	25.692	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	216	GLY	0	0.045	0.022	22.880	0.012	0.012	0.000	0.000	0.000	0.000
181	B	217	THR	0	-0.029	-0.012	20.985	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	218	VAL	0	-0.020	-0.019	22.440	0.011	0.011	0.000	0.000	0.000	0.000
183	B	219	TRP	0	0.023	-0.012	18.768	-0.021	-0.021	0.000	0.000	0.000	0.000
184	B	220	LEU	0	-0.011	-0.008	24.435	0.011	0.011	0.000	0.000	0.000	0.000
185	B	221	GLN	0	0.052	0.039	27.480	-0.017	-0.017	0.000	0.000	0.000	0.000
186	B	222	SER	0	-0.005	0.005	29.172	0.005	0.005	0.000	0.000	0.000	0.000
187	B	223	LEU	0	-0.101	-0.061	31.925	0.005	0.005	0.000	0.000	0.000	0.000
188	B	224	PRO	0	0.028	0.029	30.422	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	225	PHE	0	0.080	0.037	29.961	0.001	0.001	0.000	0.000	0.000	0.000
190	B	226	SER	0	0.034	0.016	31.626	0.000	0.000	0.000	0.000	0.000	0.000
191	B	227	ARG	1	0.939	0.982	33.395	0.009	0.009	0.000	0.000	0.000	0.000
192	B	228	LEU	0	0.002	-0.002	34.007	0.001	0.001	0.000	0.000	0.000	0.000
193	B	229	ALA	0	0.018	0.004	35.052	0.001	0.001	0.000	0.000	0.000	0.000
194	B	230	GLY	0	0.020	0.004	36.920	0.001	0.001	0.000	0.000	0.000	0.000
195	B	231	ARG	1	0.934	0.965	38.976	0.008	0.008	0.000	0.000	0.000	0.000
196	B	232	ILE	0	0.015	0.006	38.867	0.000	0.000	0.000	0.000	0.000	0.000
197	B	233	TYR	0	-0.035	-0.012	40.812	0.001	0.001	0.000	0.000	0.000	0.000
198	B	234	ASP	-1	-0.861	-0.949	42.611	0.002	0.002	0.000	0.000	0.000	0.000
199	B	235	ALA	0	-0.042	-0.016	44.958	0.000	0.000	0.000	0.000	0.000	0.000
200	B	236	THR	0	-0.101	-0.042	44.830	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	237	PHE	0	-0.021	-0.003	42.724	0.002	0.002	0.000	0.000	0.000	0.000

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