FMO DATABASE

FMODB ID: 3JQRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2098972.355075
FMO2-HF: Nuclear repulsion	2022308.680233
FMO2-HF: Total energy	-76663.674843
FMO2-MP2: Total energy	-76885.530642

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.
-14.025	-8.597	4.548	-5.487	-4.489	-0.038

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 : -0.020 / q_NPA : -0.009

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	-0.019	-0.009	3.583	-1.514	0.695	-0.004	-1.181	-1.024	0.006
4	B	5	GLU	-1	-0.931	-0.962	5.168	-1.389	-1.389	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.039	-0.009	7.458	0.294	0.294	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.814	-0.888	11.029	-0.544	-0.544	0.000	0.000	0.000	0.000
7	B	8	TYR	0	-0.072	-0.066	14.149	0.024	0.024	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.838	0.897	17.218	0.337	0.337	0.000	0.000	0.000	0.000
9	B	10	ILE	0	-0.007	-0.007	20.153	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.042	-0.011	22.841	0.028	0.028	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.057	0.027	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.916	-0.975	28.861	-0.175	-0.175	0.000	0.000	0.000	0.000
13	B	14	SER	0	-0.035	-0.028	29.974	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.096	-0.046	30.266	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.019	-0.004	25.670	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	17	THR	0	-0.019	-0.009	24.410	0.005	0.005	0.000	0.000	0.000	0.000
17	B	18	VAL	0	0.007	0.025	18.226	0.012	0.012	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.784	-0.838	20.981	-0.326	-0.326	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.004	-0.009	14.758	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.805	-0.888	16.041	-0.355	-0.355	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.044	-0.019	13.203	-0.084	-0.084	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.816	-0.912	13.078	-0.383	-0.383	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.086	-0.052	14.259	-0.049	-0.049	0.000	0.000	0.000	0.000
24	B	25	GLY	0	-0.001	0.001	13.155	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.832	-0.903	9.284	-1.427	-1.427	0.000	0.000	0.000	0.000
26	B	27	THR	0	-0.046	-0.041	10.863	0.240	0.240	0.000	0.000	0.000	0.000
27	B	28	VAL	0	0.014	0.016	11.067	-0.242	-0.242	0.000	0.000	0.000	0.000
28	B	29	ILE	0	-0.058	-0.028	11.653	0.147	0.147	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.086	0.041	14.554	0.003	0.003	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.919	-0.966	18.031	-0.372	-0.372	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.025	-0.010	20.917	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	33	GLY	0	-0.062	-0.037	23.604	0.013	0.013	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.047	0.039	22.155	0.015	0.015	0.000	0.000	0.000	0.000
34	B	35	MET	0	-0.053	-0.012	22.775	0.003	0.003	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.057	-0.036	24.109	0.015	0.015	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.041	-0.061	24.885	0.028	0.028	0.000	0.000	0.000	0.000
37	B	38	MET	0	0.011	0.001	23.003	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.017	-0.015	22.814	0.022	0.022	0.000	0.000	0.000	0.000
39	B	40	GLY	0	-0.001	-0.013	24.451	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.791	-0.885	21.783	-0.252	-0.252	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.014	0.023	18.936	-0.026	-0.026	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.801	0.892	20.162	0.341	0.341	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.024	0.005	19.568	-0.042	-0.042	0.000	0.000	0.000	0.000
44	B	45	THR	0	0.007	0.019	18.242	0.046	0.046	0.000	0.000	0.000	0.000
45	B	46	ALA	0	-0.016	-0.010	19.167	-0.038	-0.038	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.893	0.948	13.198	0.504	0.504	0.000	0.000	0.000	0.000
47	B	75	MET	0	-0.070	-0.042	14.275	0.021	0.021	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.017	-0.006	17.528	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	77	HIS	0	0.029	0.030	12.889	-0.045	-0.045	0.000	0.000	0.000	0.000
50	B	78	PHE	0	0.013	-0.016	16.091	0.096	0.096	0.000	0.000	0.000	0.000
51	B	79	THR	0	0.054	0.014	14.358	-0.080	-0.080	0.000	0.000	0.000	0.000
52	B	80	ASN	0	-0.033	-0.019	15.759	0.136	0.136	0.000	0.000	0.000	0.000
53	B	81	GLU	-1	-0.927	-0.982	16.787	-0.467	-0.467	0.000	0.000	0.000	0.000
54	B	82	GLY	0	-0.045	-0.014	19.267	0.047	0.047	0.000	0.000	0.000	0.000
55	B	83	GLN	0	-0.110	-0.050	19.349	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	84	GLY	0	-0.007	-0.009	19.952	0.004	0.004	0.000	0.000	0.000	0.000
57	B	85	LYS	1	0.884	0.924	17.937	0.347	0.347	0.000	0.000	0.000	0.000
58	B	86	GLN	0	-0.016	0.026	18.303	0.053	0.053	0.000	0.000	0.000	0.000
59	B	87	HIS	0	0.022	-0.012	18.541	-0.037	-0.037	0.000	0.000	0.000	0.000
60	B	88	VAL	0	-0.011	-0.004	18.402	0.039	0.039	0.000	0.000	0.000	0.000
61	B	89	ALA	0	-0.033	0.000	20.310	-0.028	-0.028	0.000	0.000	0.000	0.000
62	B	90	PHE	0	0.015	0.005	18.101	0.011	0.011	0.000	0.000	0.000	0.000
63	B	91	ALA	0	0.007	0.003	22.554	0.004	0.004	0.000	0.000	0.000	0.000
64	B	92	ALA	0	0.054	0.035	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	93	PRO	0	-0.021	-0.010	25.902	0.014	0.014	0.000	0.000	0.000	0.000
66	B	94	TYR	0	-0.056	-0.049	25.763	0.024	0.024	0.000	0.000	0.000	0.000
67	B	95	PRO	0	0.024	0.012	29.502	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	96	GLY	0	0.009	-0.013	28.763	0.010	0.010	0.000	0.000	0.000	0.000
69	B	97	SER	0	0.025	0.034	26.182	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	98	VAL	0	0.029	0.016	20.302	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	99	VAL	0	-0.060	-0.032	19.210	0.022	0.022	0.000	0.000	0.000	0.000
72	B	100	ALA	0	0.021	0.015	16.087	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	101	VAL	0	-0.072	-0.051	14.197	0.069	0.069	0.000	0.000	0.000	0.000
74	B	102	ASP	-1	-0.819	-0.906	10.148	-0.948	-0.948	0.000	0.000	0.000	0.000
75	B	103	LEU	0	-0.014	-0.023	8.375	0.167	0.167	0.000	0.000	0.000	0.000
76	B	104	ASP	-1	-0.847	-0.919	7.810	-0.046	-0.046	0.000	0.000	0.000	0.000
77	B	105	ASP	-1	-0.989	-0.974	10.235	-0.157	-0.157	0.000	0.000	0.000	0.000
78	B	106	VAL	0	-0.157	-0.091	12.779	0.062	0.062	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.023	-0.004	12.731	0.016	0.016	0.000	0.000	0.000	0.000
80	B	108	GLY	0	0.035	0.028	9.295	0.106	0.106	0.000	0.000	0.000	0.000
81	B	109	ARG	1	0.690	0.806	10.022	-0.108	-0.108	0.000	0.000	0.000	0.000
82	B	110	LEU	0	-0.006	0.010	12.852	0.030	0.030	0.000	0.000	0.000	0.000
83	B	111	PHE	0	-0.056	-0.031	15.355	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	112	CYS	0	0.032	0.016	17.848	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	113	GLN	0	-0.072	-0.042	19.834	0.017	0.017	0.000	0.000	0.000	0.000
86	B	114	LYS	1	0.964	0.969	21.625	0.196	0.196	0.000	0.000	0.000	0.000
87	B	115	ASP	-1	-0.902	-0.961	22.353	-0.212	-0.212	0.000	0.000	0.000	0.000
88	B	116	SER	0	-0.036	-0.009	22.279	0.005	0.005	0.000	0.000	0.000	0.000
89	B	117	PHE	0	-0.032	-0.001	14.437	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	118	LEU	0	0.000	0.016	18.491	0.023	0.023	0.000	0.000	0.000	0.000
91	B	119	CYS	0	-0.030	-0.012	16.122	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	120	ALA	0	0.002	-0.001	11.263	0.024	0.024	0.000	0.000	0.000	0.000
93	B	121	ALA	0	0.077	0.056	7.985	0.102	0.102	0.000	0.000	0.000	0.000
94	B	122	TYR	0	0.015	0.015	7.025	0.161	0.161	0.000	0.000	0.000	0.000
95	B	123	GLY	0	0.030	0.021	4.908	-0.899	-0.899	0.000	0.000	0.000	0.000
96	B	124	THR	0	-0.063	-0.036	5.642	0.425	0.425	0.000	0.000	0.000	0.000
97	B	125	ARG	1	0.803	0.889	6.484	0.404	0.404	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.023	0.009	9.655	0.086	0.086	0.000	0.000	0.000	0.000
99	B	127	GLY	0	-0.006	0.001	13.391	0.056	0.056	0.000	0.000	0.000	0.000
100	B	128	ILE	0	-0.046	-0.034	15.867	-0.019	-0.019	0.000	0.000	0.000	0.000
101	B	129	ALA	0	-0.030	-0.013	19.272	0.026	0.026	0.000	0.000	0.000	0.000
102	B	130	PHE	0	0.018	0.007	20.586	0.025	0.025	0.000	0.000	0.000	0.000
103	B	131	THR	0	-0.020	-0.024	24.227	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	132	LYS	1	0.868	0.947	26.964	0.059	0.059	0.000	0.000	0.000	0.000
105	B	133	ARG	1	0.961	0.981	30.338	0.079	0.079	0.000	0.000	0.000	0.000
106	B	134	LEU	0	0.020	-0.005	33.586	0.006	0.006	0.000	0.000	0.000	0.000
107	B	135	GLY	0	0.019	0.032	36.579	0.003	0.003	0.000	0.000	0.000	0.000
108	B	144	PHE	0	-0.011	-0.012	27.314	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	145	ILE	0	0.007	-0.012	22.680	0.010	0.010	0.000	0.000	0.000	0.000
110	B	146	LEU	0	0.015	0.022	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	147	GLN	0	0.027	0.007	17.374	0.021	0.021	0.000	0.000	0.000	0.000
112	B	148	LYS	1	0.905	0.961	14.599	0.060	0.060	0.000	0.000	0.000	0.000
113	B	149	LEU	0	0.013	0.001	12.321	-0.017	-0.017	0.000	0.000	0.000	0.000
114	B	150	GLU	-1	-0.750	-0.870	9.659	0.132	0.132	0.000	0.000	0.000	0.000
115	B	151	GLY	0	-0.032	-0.013	5.658	-0.199	-0.199	0.000	0.000	0.000	0.000
116	B	152	ASP	-1	-0.751	-0.850	2.301	-9.230	-6.048	4.553	-4.303	-3.432	-0.044
117	B	153	GLY	0	0.068	0.059	5.216	-0.132	-0.095	-0.001	-0.003	-0.033	0.000
118	B	154	LEU	0	-0.007	0.001	6.816	0.471	0.471	0.000	0.000	0.000	0.000
119	B	155	VAL	0	-0.035	-0.025	10.564	-0.084	-0.084	0.000	0.000	0.000	0.000
120	B	156	PHE	0	0.015	0.009	12.972	0.108	0.108	0.000	0.000	0.000	0.000
121	B	157	VAL	0	0.002	-0.002	16.677	0.017	0.017	0.000	0.000	0.000	0.000
122	B	158	HIS	0	0.006	0.003	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	159	ALA	0	-0.031	-0.024	23.190	0.016	0.016	0.000	0.000	0.000	0.000
124	B	160	GLY	0	0.031	0.008	26.130	0.004	0.004	0.000	0.000	0.000	0.000
125	B	161	GLY	0	-0.061	-0.031	29.577	0.011	0.011	0.000	0.000	0.000	0.000
126	B	162	THR	0	-0.016	-0.022	30.839	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	163	LEU	0	0.045	0.033	24.246	0.005	0.005	0.000	0.000	0.000	0.000
128	B	164	ILE	0	-0.032	-0.026	28.055	0.013	0.013	0.000	0.000	0.000	0.000
129	B	165	ARG	1	0.980	1.000	21.081	0.199	0.199	0.000	0.000	0.000	0.000
130	B	166	ARG	1	0.925	0.958	26.451	0.089	0.089	0.000	0.000	0.000	0.000
131	B	167	GLN	0	0.061	0.049	23.431	-0.023	-0.023	0.000	0.000	0.000	0.000
132	B	168	LEU	0	-0.057	-0.014	26.747	0.004	0.004	0.000	0.000	0.000	0.000
133	B	169	ASN	0	-0.035	-0.047	27.541	0.006	0.006	0.000	0.000	0.000	0.000
134	B	170	GLY	0	0.021	0.017	29.645	0.003	0.003	0.000	0.000	0.000	0.000
135	B	171	GLU	-1	-0.877	-0.918	31.156	-0.040	-0.040	0.000	0.000	0.000	0.000
136	B	172	THR	0	-0.039	-0.034	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	173	LEU	0	-0.004	0.000	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	174	ARG	1	0.925	0.960	32.806	0.041	0.041	0.000	0.000	0.000	0.000
139	B	175	VAL	0	0.021	0.010	29.931	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	176	ASP	-1	-0.781	-0.876	33.437	-0.093	-0.093	0.000	0.000	0.000	0.000
141	B	177	THR	0	0.029	0.000	30.490	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	178	GLY	0	0.027	0.031	29.750	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	179	CYS	0	-0.088	-0.051	29.509	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	180	LEU	0	-0.019	0.013	25.328	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	181	VAL	0	-0.002	0.013	21.997	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	182	ALA	0	0.050	0.011	19.409	-0.020	-0.020	0.000	0.000	0.000	0.000
147	B	183	PHE	0	-0.023	-0.015	20.298	0.018	0.018	0.000	0.000	0.000	0.000
148	B	184	THR	0	0.065	0.049	17.786	-0.025	-0.025	0.000	0.000	0.000	0.000
149	B	185	ASP	-1	-0.778	-0.889	16.641	0.015	0.015	0.000	0.000	0.000	0.000
150	B	186	GLY	0	-0.005	0.005	19.590	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	187	ILE	0	-0.070	-0.025	22.853	0.002	0.002	0.000	0.000	0.000	0.000
152	B	188	ASP	-1	-0.886	-0.940	24.491	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	189	TYR	0	-0.020	-0.038	23.249	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	190	ASP	-1	-0.887	-0.933	28.517	-0.032	-0.032	0.000	0.000	0.000	0.000
155	B	191	VAL	0	0.009	0.020	29.881	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	192	GLN	0	-0.014	-0.021	32.646	0.004	0.004	0.000	0.000	0.000	0.000
157	B	193	LEU	0	0.015	0.010	36.473	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	194	ALA	0	-0.034	-0.001	39.381	0.004	0.004	0.000	0.000	0.000	0.000
159	B	195	GLY	0	0.002	0.005	40.895	0.004	0.004	0.000	0.000	0.000	0.000
160	B	196	GLY	0	0.010	0.007	44.407	0.000	0.000	0.000	0.000	0.000	0.000
161	B	197	LEU	0	-0.058	-0.046	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	198	LYS	1	0.925	0.960	43.040	0.045	0.045	0.000	0.000	0.000	0.000
163	B	199	SER	0	0.023	-0.005	43.106	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	200	MET	0	-0.020	-0.009	41.702	0.002	0.002	0.000	0.000	0.000	0.000
165	B	201	LEU	0	-0.049	-0.033	45.692	0.001	0.001	0.000	0.000	0.000	0.000
166	B	202	PHE	0	-0.039	-0.025	45.922	0.001	0.001	0.000	0.000	0.000	0.000
167	B	203	GLY	0	0.092	0.058	44.888	0.001	0.001	0.000	0.000	0.000	0.000
168	B	204	GLY	0	-0.028	0.003	45.923	0.002	0.002	0.000	0.000	0.000	0.000
169	B	205	GLU	-1	-0.938	-0.991	43.288	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	206	GLY	0	0.043	0.054	41.260	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	207	LEU	0	-0.021	0.004	38.157	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	208	LEU	0	0.024	0.016	33.935	0.004	0.004	0.000	0.000	0.000	0.000
173	B	209	LEU	0	-0.054	-0.035	35.457	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	210	THR	0	0.026	-0.007	29.045	0.001	0.001	0.000	0.000	0.000	0.000
175	B	211	THR	0	-0.028	-0.008	32.516	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	212	LEU	0	0.007	0.004	27.058	0.001	0.001	0.000	0.000	0.000	0.000
177	B	213	LYS	1	0.942	0.952	29.141	0.015	0.015	0.000	0.000	0.000	0.000
178	B	214	GLY	0	0.044	0.062	27.572	0.002	0.002	0.000	0.000	0.000	0.000
179	B	215	SER	0	-0.035	-0.038	25.948	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	216	GLY	0	0.053	0.036	22.889	0.007	0.007	0.000	0.000	0.000	0.000
181	B	217	THR	0	-0.039	-0.024	21.010	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	218	VAL	0	-0.024	-0.019	22.443	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	219	TRP	0	0.010	-0.015	18.759	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	220	LEU	0	0.006	-0.004	24.445	0.002	0.002	0.000	0.000	0.000	0.000
185	B	221	GLN	0	0.061	0.047	27.160	-0.018	-0.018	0.000	0.000	0.000	0.000
186	B	222	SER	0	0.008	0.003	29.185	0.008	0.008	0.000	0.000	0.000	0.000
187	B	223	LEU	0	-0.079	-0.053	31.951	0.012	0.012	0.000	0.000	0.000	0.000
188	B	224	PRO	0	0.037	0.037	30.419	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	225	PHE	0	0.066	0.036	30.025	0.011	0.011	0.000	0.000	0.000	0.000
190	B	226	SER	0	0.044	0.024	31.649	0.008	0.008	0.000	0.000	0.000	0.000
191	B	227	ARG	1	0.850	0.913	33.401	0.108	0.108	0.000	0.000	0.000	0.000
192	B	228	LEU	0	0.006	0.001	34.453	0.007	0.007	0.000	0.000	0.000	0.000
193	B	229	ALA	0	0.017	0.003	35.025	0.006	0.006	0.000	0.000	0.000	0.000
194	B	230	GLY	0	0.021	0.004	36.929	0.006	0.006	0.000	0.000	0.000	0.000
195	B	231	ARG	1	0.827	0.904	38.982	0.079	0.079	0.000	0.000	0.000	0.000
196	B	232	ILE	0	0.030	0.011	39.079	0.005	0.005	0.000	0.000	0.000	0.000
197	B	233	TYR	0	-0.034	-0.007	40.774	0.004	0.004	0.000	0.000	0.000	0.000
198	B	234	ASP	-1	-0.798	-0.907	42.618	-0.064	-0.064	0.000	0.000	0.000	0.000
199	B	235	ALA	0	-0.049	-0.016	44.963	0.004	0.004	0.000	0.000	0.000	0.000
200	B	236	THR	0	-0.095	-0.051	44.891	0.001	0.001	0.000	0.000	0.000	0.000
201	B	237	PHE	0	-0.014	0.008	42.792	0.003	0.003	0.000	0.000	0.000	0.000

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