FMO DATABASE

FMODB ID: G6111

Calculation Name: 1YXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q91WP6

Base Structure: X-ray

Registration Date: 2023-09-20

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6275089.639704
FMO2-HF: Nuclear repulsion	6128611.372306
FMO2-HF: Total energy	-146478.267398
FMO2-MP2: Total energy	-146908.15006

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(A:47:LEU)

Summations of interaction energy for fragment #1(A:47:LEU)

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.
-12.117	-4.605	4.377	-3.337	-8.55	-0.002

Interaction energy analysis for fragmet #1(A:47:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / 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	A	49	SER	0	0.018	0.006	3.211	-4.373	-2.283	0.026	-0.935	-1.181	0.004
4	A	50	ILE	0	0.005	0.021	2.357	-2.357	-0.717	1.406	-0.880	-2.166	-0.001
5	A	51	ASN	0	0.014	-0.005	3.730	0.039	0.880	0.005	-0.291	-0.555	0.001
6	A	52	THR	0	-0.010	-0.019	5.477	0.253	0.253	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.850	-0.919	7.482	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	54	PHE	0	0.010	0.027	7.874	0.066	0.066	0.000	0.000	0.000	0.000
9	A	55	ALA	0	-0.002	-0.011	9.484	0.077	0.077	0.000	0.000	0.000	0.000
10	A	56	PHE	0	0.008	-0.012	11.412	0.029	0.029	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.020	-0.016	12.500	0.022	0.022	0.000	0.000	0.000	0.000
12	A	58	LEU	0	0.027	0.015	13.509	0.020	0.020	0.000	0.000	0.000	0.000
13	A	59	TYR	0	-0.059	-0.071	15.199	0.027	0.027	0.000	0.000	0.000	0.000
14	A	60	LYS	1	0.864	0.928	16.999	0.002	0.002	0.000	0.000	0.000	0.000
15	A	61	GLU	-1	-0.773	-0.890	18.353	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	62	LEU	0	-0.020	0.000	17.771	0.007	0.007	0.000	0.000	0.000	0.000
17	A	63	VAL	0	-0.016	-0.009	21.022	0.009	0.009	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.059	-0.025	22.653	0.007	0.007	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.826	0.915	23.491	0.105	0.105	0.000	0.000	0.000	0.000
20	A	66	ASN	0	-0.091	-0.042	23.988	0.004	0.004	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.044	0.022	26.652	0.006	0.006	0.000	0.000	0.000	0.000
22	A	68	ASP	-1	-0.975	-0.985	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	69	THR	0	-0.067	-0.028	27.066	0.001	0.001	0.000	0.000	0.000	0.000
24	A	70	ASN	0	-0.018	-0.027	25.008	0.008	0.008	0.000	0.000	0.000	0.000
25	A	71	ILE	0	0.005	0.014	19.325	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.014	0.006	18.556	0.019	0.019	0.000	0.000	0.000	0.000
27	A	73	PHE	0	0.016	0.029	13.025	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	74	SER	0	0.015	0.003	11.733	0.003	0.003	0.000	0.000	0.000	0.000
29	A	75	PRO	0	0.008	0.006	8.950	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	76	LEU	0	0.034	0.045	6.487	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	77	SER	0	0.016	-0.031	8.079	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	78	ILE	0	-0.014	0.000	10.764	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	79	SER	0	0.007	-0.017	6.260	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	80	ALA	0	0.007	0.012	7.695	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	81	ALA	0	-0.032	-0.004	8.424	0.050	0.050	0.000	0.000	0.000	0.000
36	A	82	LEU	0	-0.004	-0.015	10.541	0.043	0.043	0.000	0.000	0.000	0.000
37	A	83	ALA	0	0.044	0.029	7.529	0.043	0.043	0.000	0.000	0.000	0.000
38	A	84	LEU	0	-0.003	0.018	9.623	0.055	0.055	0.000	0.000	0.000	0.000
39	A	85	VAL	0	-0.020	-0.021	12.466	0.053	0.053	0.000	0.000	0.000	0.000
40	A	86	SER	0	-0.043	-0.041	11.218	0.012	0.012	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.035	0.022	12.325	0.022	0.022	0.000	0.000	0.000	0.000
42	A	88	GLY	0	-0.031	-0.023	14.469	0.037	0.037	0.000	0.000	0.000	0.000
43	A	89	ALA	0	-0.050	-0.013	16.051	0.037	0.037	0.000	0.000	0.000	0.000
44	A	90	LYS	1	0.901	0.941	17.701	0.212	0.212	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.023	0.002	19.486	0.008	0.008	0.000	0.000	0.000	0.000
46	A	92	ASN	0	0.017	-0.018	18.513	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	93	THR	0	-0.040	-0.040	18.061	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.057	-0.030	13.155	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.923	-0.965	14.007	-0.367	-0.367	0.000	0.000	0.000	0.000
50	A	96	GLU	-1	-0.717	-0.841	13.745	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	97	ILE	0	-0.075	-0.032	11.077	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.013	-0.013	8.335	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.858	-0.928	8.734	-0.540	-0.540	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.006	0.006	11.003	0.011	0.011	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.124	-0.068	6.781	0.025	0.025	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.780	0.878	6.625	0.145	0.145	0.000	0.000	0.000	0.000
57	A	103	PHE	0	-0.007	-0.004	2.541	-1.189	-0.639	1.690	-0.475	-1.765	-0.003
58	A	104	ASN	0	0.079	0.057	7.181	0.186	0.186	0.000	0.000	0.000	0.000
59	A	105	LEU	0	0.069	0.016	9.652	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	106	THR	0	-0.094	-0.054	11.412	0.049	0.049	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.960	-0.969	9.068	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	108	THR	0	-0.091	-0.041	5.133	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	109	SER	0	0.017	0.013	8.564	0.099	0.099	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.793	-0.909	8.054	-0.705	-0.705	0.000	0.000	0.000	0.000
65	A	111	ALA	0	-0.008	-0.012	9.125	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.930	-0.972	5.547	-1.672	-1.672	0.000	0.000	0.000	0.000
67	A	113	ILE	0	0.034	0.025	4.336	-0.528	-0.346	-0.001	-0.010	-0.171	0.000
68	A	114	HIS	0	-0.037	-0.023	5.168	-0.392	-0.320	-0.001	0.000	-0.070	0.000
69	A	115	GLN	0	-0.007	0.003	7.496	0.150	0.150	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.010	0.024	3.282	-0.139	0.174	0.051	-0.117	-0.247	0.000
71	A	117	PHE	0	-0.021	-0.035	3.730	-1.213	-0.073	0.072	-0.305	-0.907	-0.003
72	A	118	GLY	0	0.072	0.049	4.735	0.344	0.362	-0.001	-0.003	-0.013	0.000
73	A	119	HIS	0	-0.027	-0.020	6.604	0.215	0.215	0.000	0.000	0.000	0.000
74	A	120	LEU	0	-0.023	-0.001	3.686	-0.077	0.153	0.003	-0.033	-0.201	0.000
75	A	121	LEU	0	0.010	-0.013	6.365	0.162	0.162	0.000	0.000	0.000	0.000
76	A	122	GLN	0	-0.046	-0.023	9.064	0.132	0.132	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.749	0.862	8.390	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.032	-0.021	8.800	0.055	0.055	0.000	0.000	0.000	0.000
79	A	125	ASN	0	0.012	0.004	11.861	0.044	0.044	0.000	0.000	0.000	0.000
80	A	126	GLN	0	0.005	0.016	14.694	0.021	0.021	0.000	0.000	0.000	0.000
81	A	127	PRO	0	-0.029	-0.008	16.330	0.021	0.021	0.000	0.000	0.000	0.000
82	A	128	LYS	1	0.923	0.975	13.621	-0.228	-0.228	0.000	0.000	0.000	0.000
83	A	129	ASP	-1	-0.864	-0.940	18.099	0.171	0.171	0.000	0.000	0.000	0.000
84	A	130	GLN	0	-0.030	-0.022	20.489	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	131	VAL	0	0.001	0.011	15.574	0.002	0.002	0.000	0.000	0.000	0.000
86	A	132	GLN	0	-0.032	-0.022	17.014	0.004	0.004	0.000	0.000	0.000	0.000
87	A	133	ILE	0	0.000	-0.004	12.573	0.002	0.002	0.000	0.000	0.000	0.000
88	A	134	SER	0	0.014	0.013	14.471	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	135	THR	0	-0.043	-0.047	11.384	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	136	GLY	0	0.028	0.018	14.826	0.003	0.003	0.000	0.000	0.000	0.000
91	A	137	SER	0	0.010	-0.003	13.518	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	138	ALA	0	-0.017	0.001	16.232	0.010	0.010	0.000	0.000	0.000	0.000
93	A	139	LEU	0	0.013	0.021	17.242	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	140	PHE	0	0.014	0.006	20.755	0.016	0.016	0.000	0.000	0.000	0.000
95	A	141	ILE	0	0.048	0.017	22.341	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	142	GLU	-1	-0.798	-0.904	26.173	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.869	0.902	29.798	0.084	0.084	0.000	0.000	0.000	0.000
98	A	144	ARG	1	0.860	0.951	32.427	0.102	0.102	0.000	0.000	0.000	0.000
99	A	145	GLN	0	-0.056	-0.030	28.303	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	146	GLN	0	-0.008	0.002	29.682	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	147	ILE	0	-0.002	-0.010	23.602	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.006	-0.001	23.982	0.010	0.010	0.000	0.000	0.000	0.000
103	A	149	THR	0	0.019	-0.007	23.744	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	150	GLU	-1	-0.786	-0.878	21.483	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.009	-0.001	16.652	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	152	GLN	0	-0.021	-0.023	18.952	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.892	-0.943	20.197	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	154	LYS	1	0.887	0.948	16.036	0.291	0.291	0.000	0.000	0.000	0.000
109	A	155	ALA	0	0.004	0.012	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	156	LYS	1	0.842	0.914	15.476	0.174	0.174	0.000	0.000	0.000	0.000
111	A	157	THR	0	-0.051	-0.045	15.120	0.002	0.002	0.000	0.000	0.000	0.000
112	A	158	LEU	0	-0.041	-0.022	11.081	0.002	0.002	0.000	0.000	0.000	0.000
113	A	159	TYR	0	-0.009	-0.034	8.137	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	160	GLN	0	-0.066	-0.017	12.394	0.028	0.028	0.000	0.000	0.000	0.000
115	A	161	ALA	0	-0.027	-0.002	15.274	0.028	0.028	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.838	-0.925	17.011	-0.154	-0.154	0.000	0.000	0.000	0.000
117	A	163	ALA	0	-0.021	-0.004	20.436	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	164	PHE	0	0.007	-0.002	22.233	0.013	0.013	0.000	0.000	0.000	0.000
119	A	165	THR	0	0.043	0.028	25.715	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	166	ALA	0	-0.010	-0.012	28.525	0.006	0.006	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.813	-0.903	30.179	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	168	PHE	0	0.074	0.018	26.610	0.007	0.007	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.027	0.013	32.690	0.008	0.008	0.000	0.000	0.000	0.000
124	A	170	GLN	0	-0.032	-0.001	35.819	0.009	0.009	0.000	0.000	0.000	0.000
125	A	171	PRO	0	0.082	0.038	34.124	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	172	ARG	1	0.902	0.953	33.914	0.062	0.062	0.000	0.000	0.000	0.000
127	A	173	GLN	0	0.000	0.002	35.084	0.003	0.003	0.000	0.000	0.000	0.000
128	A	174	ALA	0	0.013	0.010	30.698	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	175	LYS	1	0.828	0.914	30.310	0.069	0.069	0.000	0.000	0.000	0.000
130	A	176	LYS	1	0.783	0.880	30.425	0.067	0.067	0.000	0.000	0.000	0.000
131	A	177	LEU	0	0.014	0.010	28.961	0.001	0.001	0.000	0.000	0.000	0.000
132	A	178	ILE	0	0.013	0.014	24.755	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	179	ASN	0	-0.005	-0.010	26.379	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.798	-0.889	28.165	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	181	TYR	0	-0.028	0.001	21.316	0.001	0.001	0.000	0.000	0.000	0.000
136	A	182	VAL	0	0.035	0.009	22.408	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	183	ARG	1	0.949	0.999	24.414	0.062	0.062	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.882	0.940	24.905	0.112	0.112	0.000	0.000	0.000	0.000
139	A	185	GLN	0	0.024	0.017	20.383	0.017	0.017	0.000	0.000	0.000	0.000
140	A	186	THR	0	-0.020	-0.003	21.052	0.005	0.005	0.000	0.000	0.000	0.000
141	A	187	GLN	0	-0.025	-0.014	23.134	0.014	0.014	0.000	0.000	0.000	0.000
142	A	188	GLY	0	-0.031	-0.012	26.434	0.009	0.009	0.000	0.000	0.000	0.000
143	A	189	MET	0	-0.043	-0.023	23.318	0.006	0.006	0.000	0.000	0.000	0.000
144	A	190	ILE	0	0.002	-0.003	21.386	0.003	0.003	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.904	0.947	25.514	0.037	0.037	0.000	0.000	0.000	0.000
146	A	192	GLU	-1	-0.887	-0.964	28.338	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	193	LEU	0	0.005	0.024	21.320	0.003	0.003	0.000	0.000	0.000	0.000
148	A	194	VAL	0	0.027	0.027	25.104	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	195	SER	0	0.054	0.011	27.398	0.009	0.009	0.000	0.000	0.000	0.000
150	A	196	ASP	-1	-0.900	-0.959	30.557	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.034	0.032	26.975	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	ASP	-1	-0.789	-0.879	30.578	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	199	LYS	1	0.883	0.927	31.961	0.069	0.069	0.000	0.000	0.000	0.000
154	A	200	ARG	1	0.788	0.874	33.054	0.090	0.090	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.042	-0.016	27.022	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	202	LEU	0	-0.012	-0.001	27.064	0.004	0.004	0.000	0.000	0.000	0.000
157	A	203	MET	0	0.022	0.008	19.626	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.013	0.009	22.329	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	205	LEU	0	0.001	0.009	14.796	0.000	0.000	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.019	-0.009	19.142	0.012	0.012	0.000	0.000	0.000	0.000
161	A	207	ASN	0	0.055	0.031	13.185	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	208	TYR	0	0.039	0.026	16.658	0.024	0.024	0.000	0.000	0.000	0.000
163	A	209	ILE	0	-0.006	0.002	12.839	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	210	TYR	0	0.007	0.000	16.632	0.013	0.013	0.000	0.000	0.000	0.000
165	A	211	PHE	0	0.005	-0.006	16.987	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.866	0.945	18.865	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.039	0.028	19.340	0.009	0.009	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.928	0.963	21.429	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	215	TRP	0	-0.006	-0.006	21.634	0.022	0.022	0.000	0.000	0.000	0.000
170	A	216	LYS	1	0.918	0.950	23.591	-0.193	-0.193	0.000	0.000	0.000	0.000
171	A	217	VAL	0	-0.010	-0.011	25.387	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	218	PRO	0	0.000	0.006	28.573	0.000	0.000	0.000	0.000	0.000	0.000
173	A	219	PHE	0	0.011	0.004	27.676	0.001	0.001	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.759	-0.871	32.292	0.045	0.045	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.044	-0.026	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	222	LEU	0	-0.062	-0.037	36.600	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	223	ASP	-1	-0.792	-0.872	36.955	0.053	0.053	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.108	-0.062	35.049	0.002	0.002	0.000	0.000	0.000	0.000
179	A	225	PHE	0	0.007	0.011	37.241	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.894	0.947	37.896	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	227	SER	0	0.068	0.034	37.022	0.000	0.000	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.889	-0.941	37.870	0.021	0.021	0.000	0.000	0.000	0.000
183	A	229	PHE	0	-0.010	-0.009	29.458	0.003	0.003	0.000	0.000	0.000	0.000
184	A	230	TYR	0	-0.025	-0.033	35.130	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.076	-0.033	32.473	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	232	GLY	0	0.064	0.035	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	233	LYS	1	0.853	0.922	33.372	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	234	ARG	1	1.015	1.006	38.717	0.005	0.005	0.000	0.000	0.000	0.000
189	A	235	ARG	1	0.896	0.939	41.792	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	236	PRO	0	0.078	0.048	40.735	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	237	VAL	0	-0.020	-0.003	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	238	ILE	0	0.015	0.024	38.080	0.003	0.003	0.000	0.000	0.000	0.000
193	A	239	VAL	0	-0.006	-0.012	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	240	PRO	0	-0.031	-0.010	33.525	0.002	0.002	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.023	-0.003	33.361	0.002	0.002	0.000	0.000	0.000	0.000
196	A	242	MET	0	0.004	0.034	28.176	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	243	SER	0	-0.015	-0.019	33.434	0.003	0.003	0.000	0.000	0.000	0.000
198	A	244	MET	0	-0.008	0.007	30.025	0.002	0.002	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.897	-0.957	34.755	0.064	0.064	0.000	0.000	0.000	0.000
200	A	246	ASP	-1	-0.940	-0.968	35.467	0.087	0.087	0.000	0.000	0.000	0.000
201	A	247	LEU	0	-0.007	0.004	27.876	0.005	0.005	0.000	0.000	0.000	0.000
202	A	248	THR	0	-0.040	-0.025	29.014	0.004	0.004	0.000	0.000	0.000	0.000
203	A	249	THR	0	-0.031	-0.042	24.722	0.006	0.006	0.000	0.000	0.000	0.000
204	A	250	PRO	0	-0.062	-0.024	21.734	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	251	TYR	0	0.030	0.004	24.241	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	252	PHE	0	0.005	-0.011	22.048	0.015	0.015	0.000	0.000	0.000	0.000
207	A	253	ARG	1	0.760	0.846	24.943	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	254	ASP	-1	-0.738	-0.867	22.234	0.197	0.197	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.802	-0.909	25.493	0.096	0.096	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.924	-0.940	23.536	0.165	0.165	0.000	0.000	0.000	0.000
211	A	257	LEU	0	-0.055	-0.037	20.736	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	258	SER	0	-0.066	-0.012	25.309	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	259	CYS	0	-0.014	0.009	23.935	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	260	THR	0	0.023	0.011	26.359	0.011	0.011	0.000	0.000	0.000	0.000
215	A	261	VAL	0	0.011	0.015	20.301	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	262	VAL	0	0.012	0.001	23.383	0.004	0.004	0.000	0.000	0.000	0.000
217	A	263	GLU	-1	-0.755	-0.851	18.090	0.369	0.369	0.000	0.000	0.000	0.000
218	A	264	LEU	0	0.004	0.025	21.333	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	265	LYS	1	0.850	0.905	19.033	-0.326	-0.326	0.000	0.000	0.000	0.000
220	A	266	TYR	0	0.046	0.023	18.152	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	267	THR	0	-0.034	-0.031	20.610	0.016	0.016	0.000	0.000	0.000	0.000
222	A	268	GLY	0	0.011	0.018	18.472	0.003	0.003	0.000	0.000	0.000	0.000
223	A	269	ASN	0	-0.058	-0.029	13.630	0.044	0.044	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.034	0.009	13.635	0.018	0.018	0.000	0.000	0.000	0.000
225	A	271	SER	0	-0.100	-0.064	15.300	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	272	ALA	0	0.029	0.028	16.069	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.008	-0.002	16.426	0.010	0.010	0.000	0.000	0.000	0.000
228	A	274	PHE	0	0.015	0.004	18.752	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	275	ILE	0	0.025	0.002	18.495	0.010	0.010	0.000	0.000	0.000	0.000
230	A	276	LEU	0	-0.006	-0.009	22.816	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	277	PRO	0	0.006	-0.002	25.321	0.004	0.004	0.000	0.000	0.000	0.000
232	A	278	ASP	-1	-0.785	-0.855	27.656	0.085	0.085	0.000	0.000	0.000	0.000
233	A	279	GLN	0	0.015	-0.010	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	280	GLY	0	-0.016	-0.011	33.194	0.000	0.000	0.000	0.000	0.000	0.000
235	A	281	ARG	1	0.913	0.955	28.727	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	282	MET	0	0.008	0.026	25.296	0.007	0.007	0.000	0.000	0.000	0.000
237	A	283	GLN	0	0.051	0.021	25.685	0.007	0.007	0.000	0.000	0.000	0.000
238	A	284	GLN	0	0.042	0.022	25.305	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	285	VAL	0	0.032	0.030	22.176	0.006	0.006	0.000	0.000	0.000	0.000
240	A	286	GLU	-1	-0.758	-0.843	21.379	0.022	0.022	0.000	0.000	0.000	0.000
241	A	287	ALA	0	-0.035	-0.019	20.555	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	288	SER	0	-0.042	-0.024	20.202	0.004	0.004	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.031	0.013	16.460	0.031	0.031	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.077	0.031	13.720	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	291	PRO	0	0.045	0.009	8.754	0.043	0.043	0.000	0.000	0.000	0.000
246	A	292	GLU	-1	-0.896	-0.938	10.935	0.588	0.588	0.000	0.000	0.000	0.000
247	A	293	THR	0	-0.023	-0.016	13.305	0.023	0.023	0.000	0.000	0.000	0.000
248	A	294	LEU	0	-0.014	0.004	10.937	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	295	ARG	1	0.839	0.884	8.882	-1.201	-1.201	0.000	0.000	0.000	0.000
250	A	296	LYS	1	0.862	0.919	13.246	-0.228	-0.228	0.000	0.000	0.000	0.000
251	A	297	TRP	0	-0.060	-0.048	16.951	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	298	LYS	1	0.862	0.944	12.111	-0.736	-0.736	0.000	0.000	0.000	0.000
253	A	299	ASN	0	-0.019	-0.002	14.955	0.055	0.055	0.000	0.000	0.000	0.000
254	A	300	SER	0	-0.052	-0.026	17.703	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	301	LEU	0	-0.053	-0.004	18.614	-0.044	-0.044	0.000	0.000	0.000	0.000
256	A	302	LYS	1	0.900	0.941	21.884	-0.238	-0.238	0.000	0.000	0.000	0.000
257	A	303	PRO	0	-0.018	-0.003	24.689	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	304	ARG	1	0.929	0.978	26.981	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	305	MET	0	0.023	0.030	29.931	0.003	0.003	0.000	0.000	0.000	0.000
260	A	306	ILE	0	-0.044	-0.042	28.480	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	307	ASP	-1	-0.719	-0.829	32.988	0.087	0.087	0.000	0.000	0.000	0.000
262	A	308	GLU	-1	-0.767	-0.837	35.509	0.058	0.058	0.000	0.000	0.000	0.000
263	A	309	LEU	0	-0.043	-0.013	28.297	0.005	0.005	0.000	0.000	0.000	0.000
264	A	310	HIS	0	-0.026	-0.042	32.389	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	311	LEU	0	-0.009	-0.010	25.670	0.004	0.004	0.000	0.000	0.000	0.000
266	A	312	PRO	0	0.005	-0.002	28.734	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	313	LYS	1	0.837	0.914	28.657	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	314	PHE	0	-0.036	-0.044	23.503	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	315	SER	0	-0.019	-0.025	26.142	0.001	0.001	0.000	0.000	0.000	0.000
270	A	316	ILE	0	-0.014	-0.004	23.979	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	317	SER	0	-0.015	-0.004	23.261	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	318	THR	0	-0.039	-0.031	20.492	0.005	0.005	0.000	0.000	0.000	0.000
273	A	319	ASP	-1	-0.845	-0.913	22.469	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	320	TYR	0	0.013	-0.003	19.105	0.009	0.009	0.000	0.000	0.000	0.000
275	A	321	SER	0	-0.003	-0.025	21.279	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	322	LEU	0	-0.012	-0.021	15.920	0.009	0.009	0.000	0.000	0.000	0.000
277	A	323	GLU	-1	-0.742	-0.846	19.291	-0.181	-0.181	0.000	0.000	0.000	0.000
278	A	324	ASP	-1	-0.826	-0.896	20.919	-0.127	-0.127	0.000	0.000	0.000	0.000
279	A	325	VAL	0	-0.029	-0.024	18.103	0.001	0.001	0.000	0.000	0.000	0.000
280	A	326	LEU	0	0.027	0.011	14.288	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	327	SER	0	0.013	0.007	17.253	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	328	LYS	1	0.719	0.855	19.912	0.104	0.104	0.000	0.000	0.000	0.000
283	A	329	LEU	0	-0.054	-0.014	13.373	0.012	0.012	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.050	-0.022	15.366	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	331	ILE	0	0.007	0.025	12.395	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	332	ARG	1	0.944	0.947	16.835	0.211	0.211	0.000	0.000	0.000	0.000
287	A	333	GLU	-1	-0.779	-0.843	20.278	-0.212	-0.212	0.000	0.000	0.000	0.000
288	A	334	VAL	0	0.041	0.026	17.296	0.018	0.018	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.008	-0.003	18.266	0.007	0.007	0.000	0.000	0.000	0.000
290	A	336	SER	0	-0.053	-0.032	22.732	0.023	0.023	0.000	0.000	0.000	0.000
291	A	337	THR	0	-0.034	-0.048	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	338	GLN	0	-0.022	-0.021	25.959	0.003	0.003	0.000	0.000	0.000	0.000
293	A	339	ALA	0	-0.017	0.032	22.606	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	340	ASP	-1	-0.784	-0.855	21.872	-0.197	-0.197	0.000	0.000	0.000	0.000
295	A	341	LEU	0	0.047	0.008	18.822	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.006	-0.024	21.779	0.005	0.005	0.000	0.000	0.000	0.000
297	A	343	ALA	0	-0.062	-0.016	19.800	0.013	0.013	0.000	0.000	0.000	0.000
298	A	344	ILE	0	-0.020	0.006	18.962	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	345	THR	0	0.001	-0.008	22.250	0.007	0.007	0.000	0.000	0.000	0.000
300	A	346	GLY	0	-0.028	0.006	25.510	0.012	0.012	0.000	0.000	0.000	0.000
301	A	347	THR	0	-0.062	-0.054	27.301	0.006	0.006	0.000	0.000	0.000	0.000
302	A	348	LYS	1	0.867	0.908	25.388	0.169	0.169	0.000	0.000	0.000	0.000
303	A	349	ASP	-1	-0.862	-0.909	27.939	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	350	LEU	0	-0.036	-0.007	23.154	0.006	0.006	0.000	0.000	0.000	0.000
305	A	351	ARG	1	0.869	0.931	23.146	0.150	0.150	0.000	0.000	0.000	0.000
306	A	352	VAL	0	0.005	-0.001	18.605	0.009	0.009	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.054	-0.025	22.059	0.012	0.012	0.000	0.000	0.000	0.000
308	A	354	GLN	0	-0.028	-0.025	22.972	0.013	0.013	0.000	0.000	0.000	0.000
309	A	355	VAL	0	0.011	0.009	16.377	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	356	VAL	0	-0.010	-0.005	19.631	0.013	0.013	0.000	0.000	0.000	0.000
311	A	357	HIS	0	-0.005	-0.018	15.056	0.005	0.005	0.000	0.000	0.000	0.000
312	A	358	LYS	1	0.830	0.906	18.652	0.101	0.101	0.000	0.000	0.000	0.000
313	A	359	ALA	0	0.002	0.016	17.391	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	360	VAL	0	-0.026	-0.029	19.176	0.012	0.012	0.000	0.000	0.000	0.000
315	A	361	LEU	0	-0.006	0.000	19.097	0.003	0.003	0.000	0.000	0.000	0.000
316	A	362	ASP	-1	-0.836	-0.897	21.303	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	363	VAL	0	-0.022	-0.017	23.199	0.012	0.012	0.000	0.000	0.000	0.000
318	A	364	ALA	0	0.027	-0.002	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	365	GLU	-1	-0.698	-0.838	27.904	0.045	0.045	0.000	0.000	0.000	0.000
320	A	366	THR	0	0.011	0.001	28.575	0.008	0.008	0.000	0.000	0.000	0.000
321	A	367	GLY	0	0.024	0.001	24.823	0.009	0.009	0.000	0.000	0.000	0.000
322	A	368	THR	0	-0.002	0.026	21.499	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	369	GLU	-1	-0.959	-0.976	24.642	0.015	0.015	0.000	0.000	0.000	0.000
324	A	370	ALA	0	-0.019	-0.023	28.137	0.007	0.007	0.000	0.000	0.000	0.000
325	A	371	ALA	0	-0.012	0.020	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	372	ALA	0	-0.019	-0.018	33.953	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	373	ALA	0	0.041	0.023	37.603	0.003	0.003	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.043	-0.035	40.229	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	375	GLY	0	0.010	0.013	43.874	0.002	0.002	0.000	0.000	0.000	0.000
330	A	376	VAL	0	-0.009	-0.019	45.651	0.000	0.000	0.000	0.000	0.000	0.000
331	A	377	LYS	1	0.817	0.894	39.615	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	378	PHE	0	-0.024	-0.013	45.380	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	379	DVA	0	0.055	0.026	42.249	0.001	0.001	0.000	0.000	0.000	0.000
334	A	380	PRO	0	-0.068	-0.018	45.262	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	381	MET	0	0.036	0.017	44.842	0.002	0.002	0.000	0.000	0.000	0.000
336	A	382	SER	0	0.034	0.015	42.701	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	383	ALA	0	0.008	-0.012	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	384	LYS	1	0.780	0.868	38.749	-0.086	-0.086	0.000	0.000	0.000	0.000
339	A	385	LEU	0	0.031	0.022	44.701	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	386	TYR	0	-0.030	-0.021	41.456	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.027	0.000	39.556	0.006	0.006	0.000	0.000	0.000	0.000
342	A	388	LEU	0	-0.048	-0.020	31.910	0.000	0.000	0.000	0.000	0.000	0.000
343	A	389	THR	0	-0.007	0.000	35.136	0.003	0.003	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.033	-0.020	28.830	0.004	0.004	0.000	0.000	0.000	0.000
345	A	391	TYR	0	-0.014	-0.043	32.058	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	392	PHE	0	0.001	-0.004	25.372	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	393	ASN	0	0.008	-0.013	30.279	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	394	ARG	1	0.914	0.953	30.788	-0.075	-0.075	0.000	0.000	0.000	0.000
349	A	395	PRO	0	-0.029	-0.010	28.059	0.005	0.005	0.000	0.000	0.000	0.000
350	A	396	PHE	0	0.008	0.003	24.024	0.006	0.006	0.000	0.000	0.000	0.000
351	A	397	LEU	0	0.003	0.005	20.050	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	398	ILE	0	-0.027	-0.013	18.652	0.016	0.016	0.000	0.000	0.000	0.000
353	A	399	MET	0	-0.025	0.000	12.574	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	400	ILE	0	-0.008	0.007	14.491	0.033	0.033	0.000	0.000	0.000	0.000
355	A	401	PHE	0	0.048	-0.002	10.336	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	402	ASP	-1	-0.696	-0.808	8.283	0.446	0.446	0.000	0.000	0.000	0.000
357	A	403	THR	0	-0.015	-0.025	9.754	0.150	0.150	0.000	0.000	0.000	0.000
358	A	404	GLU	-1	-0.920	-0.949	9.106	0.447	0.447	0.000	0.000	0.000	0.000
359	A	405	THR	0	-0.007	-0.032	4.691	0.002	0.116	-0.001	-0.006	-0.107	0.000
360	A	406	GLU	-1	-0.841	-0.896	6.224	1.972	1.972	0.000	0.000	0.000	0.000
361	A	407	ILE	0	0.024	0.026	2.269	-0.688	-0.366	1.128	-0.282	-1.167	0.000
362	A	408	ALA	0	-0.008	-0.006	6.480	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	409	PRO	0	0.010	-0.001	9.556	-0.136	-0.136	0.000	0.000	0.000	0.000
364	A	410	PHE	0	0.009	0.015	11.086	-0.061	-0.061	0.000	0.000	0.000	0.000
365	A	411	ILE	0	0.025	0.017	12.007	0.056	0.056	0.000	0.000	0.000	0.000
366	A	412	ALA	0	-0.006	-0.015	15.386	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	413	LYS	1	0.860	0.923	19.194	0.018	0.018	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.033	-0.008	22.360	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	415	ALA	0	0.063	0.018	25.420	0.007	0.007	0.000	0.000	0.000	0.000
370	A	416	ASN	0	0.026	-0.025	28.301	0.005	0.005	0.000	0.000	0.000	0.000
371	A	417	PRO	0	0.022	0.045	28.781	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.860	0.943	30.063	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:LEU)