FMO DATABASE

FMODB ID: 85LLY

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	OptAll
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	-6280835.026675
FMO2-HF: Nuclear repulsion	6134356.122701
FMO2-HF: Total energy	-146478.903974
FMO2-MP2: Total energy	-146908.791242

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.
-10.333	-2.775	3.787	-2.733	-8.614	-0.011

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 : 0.079 / q_NPA : 0.038

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	0.020	0.002	3.759	-2.991	-1.350	-0.007	-0.725	-0.909	0.002
4	A	50	ILE	0	0.011	0.028	2.922	-1.478	-0.071	0.217	-0.407	-1.218	-0.001
5	A	51	ASN	0	0.006	-0.014	3.577	0.083	0.879	0.009	-0.235	-0.571	0.001
6	A	52	THR	0	-0.004	-0.018	5.203	0.195	0.308	-0.001	-0.006	-0.106	0.000
7	A	53	ASP	-1	-0.823	-0.901	7.881	-0.303	-0.303	0.000	0.000	0.000	0.000
8	A	54	PHE	0	0.010	0.025	7.631	0.099	0.099	0.000	0.000	0.000	0.000
9	A	55	ALA	0	0.004	-0.005	9.226	0.089	0.089	0.000	0.000	0.000	0.000
10	A	56	PHE	0	0.006	-0.020	11.114	0.048	0.048	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.024	-0.018	12.620	0.032	0.032	0.000	0.000	0.000	0.000
12	A	58	LEU	0	0.011	0.003	13.229	0.029	0.029	0.000	0.000	0.000	0.000
13	A	59	TYR	0	-0.059	-0.064	15.005	0.031	0.031	0.000	0.000	0.000	0.000
14	A	60	LYS	1	0.851	0.933	17.020	0.064	0.064	0.000	0.000	0.000	0.000
15	A	61	GLU	-1	-0.744	-0.869	18.493	-0.113	-0.113	0.000	0.000	0.000	0.000
16	A	62	LEU	0	-0.012	0.006	17.337	0.010	0.010	0.000	0.000	0.000	0.000
17	A	63	VAL	0	-0.008	-0.004	20.737	0.013	0.013	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.068	-0.031	22.497	0.008	0.008	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.787	0.887	23.183	0.120	0.120	0.000	0.000	0.000	0.000
20	A	66	ASN	0	-0.094	-0.041	23.520	0.006	0.006	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.059	0.023	26.496	0.007	0.007	0.000	0.000	0.000	0.000
22	A	68	ASP	-1	-0.985	-0.982	28.622	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	69	THR	0	-0.054	-0.024	26.949	0.004	0.004	0.000	0.000	0.000	0.000
24	A	70	ASN	0	-0.035	-0.037	24.968	0.007	0.007	0.000	0.000	0.000	0.000
25	A	71	ILE	0	0.017	0.015	19.179	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.010	0.002	18.212	0.018	0.018	0.000	0.000	0.000	0.000
27	A	73	PHE	0	0.010	0.024	12.683	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	74	SER	0	0.012	-0.005	11.352	0.007	0.007	0.000	0.000	0.000	0.000
29	A	75	PRO	0	0.024	0.021	8.525	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	76	LEU	0	0.029	0.043	5.861	-0.159	-0.159	0.000	0.000	0.000	0.000
31	A	77	SER	0	-0.001	-0.030	7.616	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	78	ILE	0	-0.002	0.003	10.351	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	79	SER	0	0.014	-0.007	5.823	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	80	ALA	0	0.020	0.012	7.111	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	81	ALA	0	-0.040	-0.013	7.911	0.067	0.067	0.000	0.000	0.000	0.000
36	A	82	LEU	0	-0.002	-0.007	10.377	0.052	0.052	0.000	0.000	0.000	0.000
37	A	83	ALA	0	0.049	0.030	7.409	0.043	0.043	0.000	0.000	0.000	0.000
38	A	84	LEU	0	-0.021	0.009	9.478	0.061	0.061	0.000	0.000	0.000	0.000
39	A	85	VAL	0	-0.021	-0.023	12.237	0.055	0.055	0.000	0.000	0.000	0.000
40	A	86	SER	0	-0.044	-0.041	11.141	0.014	0.014	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.038	0.018	12.310	0.028	0.028	0.000	0.000	0.000	0.000
42	A	88	GLY	0	-0.012	-0.011	14.474	0.038	0.038	0.000	0.000	0.000	0.000
43	A	89	ALA	0	-0.052	-0.020	16.036	0.035	0.035	0.000	0.000	0.000	0.000
44	A	90	LYS	1	0.862	0.922	17.990	0.204	0.204	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.031	0.008	19.532	0.002	0.002	0.000	0.000	0.000	0.000
46	A	92	ASN	0	0.025	-0.008	18.457	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	93	THR	0	-0.062	-0.056	17.992	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.044	-0.022	13.260	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.904	-0.957	13.845	-0.375	-0.375	0.000	0.000	0.000	0.000
50	A	96	GLU	-1	-0.740	-0.854	13.703	-0.314	-0.314	0.000	0.000	0.000	0.000
51	A	97	ILE	0	-0.068	-0.034	11.112	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.004	-0.002	8.407	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.811	-0.908	8.807	-0.626	-0.626	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.015	0.003	11.125	0.016	0.016	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.132	-0.068	6.870	0.028	0.028	0.000	0.000	0.000	0.000
56	A	102	LYS	1	0.792	0.877	6.547	0.192	0.192	0.000	0.000	0.000	0.000
57	A	103	PHE	0	-0.009	-0.005	2.545	-1.224	-0.678	1.680	-0.501	-1.725	-0.004
58	A	104	ASN	0	0.073	0.060	7.292	0.199	0.199	0.000	0.000	0.000	0.000
59	A	105	LEU	0	0.018	-0.003	9.984	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	106	THR	0	-0.109	-0.070	11.840	0.055	0.055	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.945	-0.963	8.940	-0.271	-0.271	0.000	0.000	0.000	0.000
62	A	108	THR	0	-0.096	-0.051	5.099	-0.247	-0.247	0.000	0.000	0.000	0.000
63	A	109	SER	0	0.007	0.015	8.557	0.093	0.093	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.803	-0.909	8.155	-0.652	-0.652	0.000	0.000	0.000	0.000
65	A	111	ALA	0	0.012	-0.004	8.880	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.922	-0.962	6.241	-1.331	-1.331	0.000	0.000	0.000	0.000
67	A	113	ILE	0	0.029	0.025	4.128	-0.515	-0.310	-0.001	-0.015	-0.189	0.000
68	A	114	HIS	0	-0.035	-0.017	5.142	-0.359	-0.275	-0.001	-0.001	-0.082	0.000
69	A	115	GLN	0	-0.017	0.007	6.932	0.176	0.176	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.009	0.010	2.633	-0.240	0.104	0.559	-0.373	-0.530	0.000
71	A	117	PHE	0	-0.015	-0.032	3.215	-1.564	-0.133	0.432	-0.150	-1.713	-0.009
72	A	118	GLY	0	0.091	0.050	4.407	0.330	0.359	-0.001	-0.006	-0.022	0.000
73	A	119	HIS	0	-0.045	-0.032	6.463	0.186	0.186	0.000	0.000	0.000	0.000
74	A	120	LEU	0	-0.016	0.006	3.037	-0.309	0.131	0.061	-0.086	-0.416	0.000
75	A	121	LEU	0	-0.003	-0.012	6.050	0.129	0.129	0.000	0.000	0.000	0.000
76	A	122	GLN	0	-0.033	-0.019	8.791	0.115	0.115	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.759	0.861	8.650	-0.363	-0.363	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.021	-0.026	7.939	0.038	0.038	0.000	0.000	0.000	0.000
79	A	125	ASN	0	-0.008	-0.006	11.335	0.030	0.030	0.000	0.000	0.000	0.000
80	A	126	GLN	0	0.006	0.023	14.278	0.007	0.007	0.000	0.000	0.000	0.000
81	A	127	PRO	0	-0.054	-0.027	16.038	0.023	0.023	0.000	0.000	0.000	0.000
82	A	128	LYS	1	0.870	0.933	13.485	-0.313	-0.313	0.000	0.000	0.000	0.000
83	A	129	ASP	-1	-0.835	-0.907	17.865	0.217	0.217	0.000	0.000	0.000	0.000
84	A	130	GLN	0	-0.030	-0.019	20.081	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	131	VAL	0	0.000	0.005	15.837	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	132	GLN	0	-0.007	-0.004	16.428	0.007	0.007	0.000	0.000	0.000	0.000
87	A	133	ILE	0	-0.023	-0.020	12.059	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	134	SER	0	0.040	0.030	13.613	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	135	THR	0	-0.018	-0.040	11.116	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	136	GLY	0	0.030	0.013	14.151	0.012	0.012	0.000	0.000	0.000	0.000
91	A	137	SER	0	-0.002	-0.007	12.988	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	138	ALA	0	-0.027	-0.002	15.922	0.008	0.008	0.000	0.000	0.000	0.000
93	A	139	LEU	0	0.014	0.018	16.869	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	140	PHE	0	0.010	0.003	20.458	0.017	0.017	0.000	0.000	0.000	0.000
95	A	141	ILE	0	0.046	0.020	22.237	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	142	GLU	-1	-0.780	-0.872	26.071	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	143	LYS	1	0.886	0.909	29.647	0.078	0.078	0.000	0.000	0.000	0.000
98	A	144	ARG	1	0.830	0.913	32.513	0.101	0.101	0.000	0.000	0.000	0.000
99	A	145	GLN	0	-0.073	-0.041	28.162	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	146	GLN	0	0.003	0.002	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	147	ILE	0	-0.009	-0.014	23.425	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.015	-0.001	23.796	0.010	0.010	0.000	0.000	0.000	0.000
103	A	149	THR	0	0.000	-0.015	23.554	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	150	GLU	-1	-0.793	-0.891	21.443	-0.230	-0.230	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.020	0.003	16.367	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	152	GLN	0	-0.028	-0.028	18.721	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.859	-0.925	19.672	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	154	LYS	1	0.872	0.948	15.881	0.259	0.259	0.000	0.000	0.000	0.000
109	A	155	ALA	0	0.013	0.008	15.158	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	156	LYS	1	0.775	0.869	15.101	0.153	0.153	0.000	0.000	0.000	0.000
111	A	157	THR	0	-0.033	-0.035	14.787	0.016	0.016	0.000	0.000	0.000	0.000
112	A	158	LEU	0	-0.033	-0.017	10.744	0.009	0.009	0.000	0.000	0.000	0.000
113	A	159	TYR	0	-0.002	-0.032	7.858	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	160	GLN	0	-0.052	-0.010	11.585	0.030	0.030	0.000	0.000	0.000	0.000
115	A	161	ALA	0	0.013	0.030	14.925	0.036	0.036	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.819	-0.903	16.615	-0.125	-0.125	0.000	0.000	0.000	0.000
117	A	163	ALA	0	-0.002	0.001	19.764	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	164	PHE	0	-0.005	0.008	21.889	0.011	0.011	0.000	0.000	0.000	0.000
119	A	165	THR	0	0.052	0.026	25.534	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	166	ALA	0	-0.007	-0.006	28.031	0.006	0.006	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.800	-0.893	29.871	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	168	PHE	0	0.060	0.017	26.279	0.008	0.008	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.028	0.027	32.351	0.008	0.008	0.000	0.000	0.000	0.000
124	A	170	GLN	0	-0.034	-0.014	35.386	0.008	0.008	0.000	0.000	0.000	0.000
125	A	171	PRO	0	0.055	0.027	33.596	0.000	0.000	0.000	0.000	0.000	0.000
126	A	172	ARG	1	0.853	0.909	33.277	0.058	0.058	0.000	0.000	0.000	0.000
127	A	173	GLN	0	0.000	0.001	34.531	0.003	0.003	0.000	0.000	0.000	0.000
128	A	174	ALA	0	-0.002	0.005	30.206	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	175	LYS	1	0.851	0.938	29.759	0.065	0.065	0.000	0.000	0.000	0.000
130	A	176	LYS	1	0.796	0.886	30.011	0.059	0.059	0.000	0.000	0.000	0.000
131	A	177	LEU	0	-0.008	-0.004	28.613	0.000	0.000	0.000	0.000	0.000	0.000
132	A	178	ILE	0	0.008	0.009	24.377	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	179	ASN	0	-0.016	-0.013	25.871	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.791	-0.889	27.321	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	181	TYR	0	-0.040	-0.021	20.949	0.003	0.003	0.000	0.000	0.000	0.000
136	A	182	VAL	0	0.046	0.018	21.879	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	183	ARG	1	0.927	0.990	23.766	0.054	0.054	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.897	0.941	24.122	0.095	0.095	0.000	0.000	0.000	0.000
139	A	185	GLN	0	0.020	0.013	19.668	0.016	0.016	0.000	0.000	0.000	0.000
140	A	186	THR	0	-0.027	-0.017	20.507	0.006	0.006	0.000	0.000	0.000	0.000
141	A	187	GLN	0	-0.025	-0.010	22.599	0.014	0.014	0.000	0.000	0.000	0.000
142	A	188	GLY	0	-0.012	0.003	25.846	0.008	0.008	0.000	0.000	0.000	0.000
143	A	189	MET	0	-0.042	-0.022	22.905	0.005	0.005	0.000	0.000	0.000	0.000
144	A	190	ILE	0	-0.013	-0.009	20.994	0.002	0.002	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.902	0.947	25.206	0.029	0.029	0.000	0.000	0.000	0.000
146	A	192	GLU	-1	-0.826	-0.917	28.301	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	193	LEU	0	0.010	0.030	21.098	0.003	0.003	0.000	0.000	0.000	0.000
148	A	194	VAL	0	-0.011	0.010	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	195	SER	0	0.097	0.031	26.796	0.009	0.009	0.000	0.000	0.000	0.000
150	A	196	ASP	-1	-0.905	-0.966	29.916	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.036	0.027	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	ASP	-1	-0.786	-0.874	30.373	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	199	LYS	1	0.859	0.916	31.759	0.066	0.066	0.000	0.000	0.000	0.000
154	A	200	ARG	1	0.803	0.880	33.054	0.090	0.090	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.032	-0.018	26.843	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	202	LEU	0	-0.015	-0.009	27.110	0.005	0.005	0.000	0.000	0.000	0.000
157	A	203	MET	0	0.009	0.009	19.421	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.026	-0.005	22.112	0.000	0.000	0.000	0.000	0.000	0.000
159	A	205	LEU	0	0.010	0.017	14.587	0.002	0.002	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.023	-0.015	18.903	0.014	0.014	0.000	0.000	0.000	0.000
161	A	207	ASN	0	0.060	0.032	13.015	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	208	TYR	0	0.001	0.005	16.185	0.022	0.022	0.000	0.000	0.000	0.000
163	A	209	ILE	0	-0.005	0.012	12.312	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	210	TYR	0	0.006	0.001	16.210	0.007	0.007	0.000	0.000	0.000	0.000
165	A	211	PHE	0	-0.007	-0.005	16.469	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.808	0.909	18.366	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.034	0.018	19.016	0.012	0.012	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.932	0.967	21.083	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	215	TRP	0	-0.003	-0.009	21.318	0.022	0.022	0.000	0.000	0.000	0.000
170	A	216	LYS	1	0.912	0.951	23.439	-0.200	-0.200	0.000	0.000	0.000	0.000
171	A	217	VAL	0	-0.004	-0.008	25.236	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	218	PRO	0	-0.012	0.002	28.261	0.000	0.000	0.000	0.000	0.000	0.000
173	A	219	PHE	0	0.005	-0.003	27.463	0.000	0.000	0.000	0.000	0.000	0.000
174	A	220	ASP	-1	-0.743	-0.859	32.150	0.048	0.048	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.053	-0.033	35.150	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	222	LEU	0	-0.074	-0.045	36.615	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	223	ASP	-1	-0.793	-0.863	36.679	0.053	0.053	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.101	-0.060	34.747	0.002	0.002	0.000	0.000	0.000	0.000
179	A	225	PHE	0	0.025	0.019	36.885	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	226	LYS	1	0.878	0.934	37.856	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	227	SER	0	0.060	0.035	36.861	0.000	0.000	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.865	-0.925	38.010	0.014	0.014	0.000	0.000	0.000	0.000
183	A	229	PHE	0	0.013	0.011	29.222	0.003	0.003	0.000	0.000	0.000	0.000
184	A	230	TYR	0	-0.013	-0.024	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	231	CYS	0	-0.086	-0.054	32.218	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	232	GLY	0	0.056	0.045	34.145	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	233	LYS	1	0.865	0.911	33.346	0.003	0.003	0.000	0.000	0.000	0.000
188	A	234	ARG	1	1.001	1.001	38.643	0.010	0.010	0.000	0.000	0.000	0.000
189	A	235	ARG	1	0.887	0.931	41.316	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	236	PRO	0	0.081	0.064	40.586	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	237	VAL	0	-0.022	-0.013	35.341	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	238	ILE	0	0.016	0.014	37.306	0.003	0.003	0.000	0.000	0.000	0.000
193	A	239	VAL	0	-0.023	-0.013	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	240	PRO	0	-0.020	-0.003	33.528	0.002	0.002	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.021	-0.002	33.304	0.002	0.002	0.000	0.000	0.000	0.000
196	A	242	MET	0	0.004	0.033	27.935	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	243	SER	0	-0.035	-0.032	33.227	0.002	0.002	0.000	0.000	0.000	0.000
198	A	244	MET	0	0.013	0.007	30.068	0.003	0.003	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.900	-0.956	34.889	0.060	0.060	0.000	0.000	0.000	0.000
200	A	246	ASP	-1	-0.920	-0.971	35.308	0.085	0.085	0.000	0.000	0.000	0.000
201	A	247	LEU	0	0.008	0.007	27.824	0.006	0.006	0.000	0.000	0.000	0.000
202	A	248	THR	0	-0.023	-0.031	29.255	0.004	0.004	0.000	0.000	0.000	0.000
203	A	249	THR	0	-0.043	-0.031	24.653	0.010	0.010	0.000	0.000	0.000	0.000
204	A	250	PRO	0	-0.057	-0.030	21.724	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	251	TYR	0	0.042	0.014	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	252	PHE	0	0.011	-0.007	22.401	0.016	0.016	0.000	0.000	0.000	0.000
207	A	253	ARG	1	0.748	0.826	25.164	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	254	ASP	-1	-0.726	-0.858	22.687	0.144	0.144	0.000	0.000	0.000	0.000
209	A	255	GLU	-1	-0.787	-0.896	25.954	0.073	0.073	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.912	-0.937	24.371	0.120	0.120	0.000	0.000	0.000	0.000
211	A	257	LEU	0	-0.055	-0.032	21.335	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	258	SER	0	-0.078	-0.023	25.953	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	259	CYS	0	-0.019	0.006	24.688	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	260	THR	0	0.035	0.019	27.015	0.008	0.008	0.000	0.000	0.000	0.000
215	A	261	VAL	0	0.005	0.013	20.730	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	262	VAL	0	0.009	-0.002	22.955	0.004	0.004	0.000	0.000	0.000	0.000
217	A	263	GLU	-1	-0.757	-0.842	18.068	0.354	0.354	0.000	0.000	0.000	0.000
218	A	264	LEU	0	0.012	0.028	21.097	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	265	LYS	1	0.845	0.895	18.464	-0.333	-0.333	0.000	0.000	0.000	0.000
220	A	266	TYR	0	0.041	0.014	17.789	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	267	THR	0	-0.047	-0.037	20.738	0.013	0.013	0.000	0.000	0.000	0.000
222	A	268	GLY	0	0.035	0.022	18.401	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	269	ASN	0	-0.062	-0.024	13.197	0.042	0.042	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.024	0.009	13.206	0.042	0.042	0.000	0.000	0.000	0.000
225	A	271	SER	0	-0.082	-0.054	15.144	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	272	ALA	0	0.024	0.023	16.005	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.007	0.004	16.360	0.003	0.003	0.000	0.000	0.000	0.000
228	A	274	PHE	0	0.018	0.000	18.472	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	275	ILE	0	0.016	-0.004	18.545	0.012	0.012	0.000	0.000	0.000	0.000
230	A	276	LEU	0	-0.004	0.002	22.814	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	277	PRO	0	0.031	0.009	25.295	0.005	0.005	0.000	0.000	0.000	0.000
232	A	278	ASP	-1	-0.782	-0.847	27.811	0.066	0.066	0.000	0.000	0.000	0.000
233	A	279	GLN	0	0.013	-0.007	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	280	GLY	0	-0.014	-0.006	33.140	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	281	ARG	1	0.906	0.946	29.200	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	282	MET	0	-0.004	0.021	25.405	0.002	0.002	0.000	0.000	0.000	0.000
237	A	283	GLN	0	0.051	0.018	25.999	0.003	0.003	0.000	0.000	0.000	0.000
238	A	284	GLN	0	0.030	0.026	26.188	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	285	VAL	0	0.036	0.028	22.427	0.002	0.002	0.000	0.000	0.000	0.000
240	A	286	GLU	-1	-0.748	-0.842	21.641	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	287	ALA	0	-0.024	-0.015	21.117	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	288	SER	0	-0.047	-0.040	20.780	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.018	0.019	17.007	0.020	0.020	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.063	0.027	14.494	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	291	PRO	0	0.030	0.008	9.320	0.055	0.055	0.000	0.000	0.000	0.000
246	A	292	GLU	-1	-0.869	-0.933	11.480	0.464	0.464	0.000	0.000	0.000	0.000
247	A	293	THR	0	-0.041	-0.025	13.731	0.024	0.024	0.000	0.000	0.000	0.000
248	A	294	LEU	0	-0.015	-0.001	11.359	0.009	0.009	0.000	0.000	0.000	0.000
249	A	295	ARG	1	0.816	0.884	9.423	-0.897	-0.897	0.000	0.000	0.000	0.000
250	A	296	LYS	1	0.847	0.900	13.863	-0.145	-0.145	0.000	0.000	0.000	0.000
251	A	297	TRP	0	-0.052	-0.034	17.440	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	298	LYS	1	0.858	0.947	12.016	-0.673	-0.673	0.000	0.000	0.000	0.000
253	A	299	ASN	0	-0.004	-0.001	15.211	0.056	0.056	0.000	0.000	0.000	0.000
254	A	300	SER	0	-0.055	-0.035	17.944	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	301	LEU	0	-0.065	-0.013	18.480	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	302	LYS	1	0.892	0.942	22.048	-0.210	-0.210	0.000	0.000	0.000	0.000
257	A	303	PRO	0	-0.020	-0.010	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	304	ARG	1	0.919	0.973	26.950	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	305	MET	0	0.007	0.040	29.909	0.004	0.004	0.000	0.000	0.000	0.000
260	A	306	ILE	0	-0.042	-0.029	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	307	ASP	-1	-0.731	-0.836	32.957	0.079	0.079	0.000	0.000	0.000	0.000
262	A	308	GLU	-1	-0.768	-0.847	35.210	0.053	0.053	0.000	0.000	0.000	0.000
263	A	309	LEU	0	-0.028	-0.005	28.139	0.004	0.004	0.000	0.000	0.000	0.000
264	A	310	HIS	0	-0.042	-0.051	32.367	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	311	LEU	0	-0.002	-0.010	25.594	0.003	0.003	0.000	0.000	0.000	0.000
266	A	312	PRO	0	-0.003	-0.010	28.749	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	313	LYS	1	0.818	0.907	28.719	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	314	PHE	0	-0.034	-0.035	23.591	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	315	SER	0	-0.017	-0.027	25.901	0.002	0.002	0.000	0.000	0.000	0.000
270	A	316	ILE	0	-0.019	-0.004	23.923	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	317	SER	0	-0.026	-0.012	22.734	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	318	THR	0	-0.024	-0.021	20.039	0.004	0.004	0.000	0.000	0.000	0.000
273	A	319	ASP	-1	-0.835	-0.908	22.230	-0.088	-0.088	0.000	0.000	0.000	0.000
274	A	320	TYR	0	0.006	-0.006	18.691	0.007	0.007	0.000	0.000	0.000	0.000
275	A	321	SER	0	-0.009	-0.033	20.429	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	322	LEU	0	0.002	-0.008	15.261	0.007	0.007	0.000	0.000	0.000	0.000
277	A	323	GLU	-1	-0.750	-0.843	18.954	-0.185	-0.185	0.000	0.000	0.000	0.000
278	A	324	ASP	-1	-0.816	-0.875	20.644	-0.137	-0.137	0.000	0.000	0.000	0.000
279	A	325	VAL	0	0.029	0.003	17.717	0.001	0.001	0.000	0.000	0.000	0.000
280	A	326	LEU	0	-0.005	0.001	14.003	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	327	SER	0	0.016	0.003	17.167	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	328	LYS	1	0.705	0.831	20.057	0.126	0.126	0.000	0.000	0.000	0.000
283	A	329	LEU	0	-0.046	-0.028	13.598	0.006	0.006	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.019	-0.002	15.661	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	331	ILE	0	-0.031	0.014	12.413	0.006	0.006	0.000	0.000	0.000	0.000
286	A	332	ARG	1	0.927	0.948	16.848	0.238	0.238	0.000	0.000	0.000	0.000
287	A	333	GLU	-1	-0.788	-0.859	20.483	-0.211	-0.211	0.000	0.000	0.000	0.000
288	A	334	VAL	0	0.040	0.029	17.384	0.018	0.018	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.004	-0.002	18.139	0.009	0.009	0.000	0.000	0.000	0.000
290	A	336	SER	0	-0.052	-0.025	22.774	0.022	0.022	0.000	0.000	0.000	0.000
291	A	337	THR	0	0.004	-0.025	25.593	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	338	GLN	0	-0.005	-0.007	26.217	0.004	0.004	0.000	0.000	0.000	0.000
293	A	339	ALA	0	0.021	0.045	22.752	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	340	ASP	-1	-0.788	-0.861	21.521	-0.191	-0.191	0.000	0.000	0.000	0.000
295	A	341	LEU	0	0.074	0.035	18.602	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.028	-0.024	21.464	0.009	0.009	0.000	0.000	0.000	0.000
297	A	343	ALA	0	-0.040	-0.024	20.006	0.012	0.012	0.000	0.000	0.000	0.000
298	A	344	ILE	0	-0.014	0.010	18.712	0.003	0.003	0.000	0.000	0.000	0.000
299	A	345	THR	0	0.005	0.000	22.019	0.008	0.008	0.000	0.000	0.000	0.000
300	A	346	GLY	0	0.001	0.020	25.239	0.011	0.011	0.000	0.000	0.000	0.000
301	A	347	THR	0	-0.087	-0.070	26.913	0.004	0.004	0.000	0.000	0.000	0.000
302	A	348	LYS	1	0.855	0.896	25.056	0.171	0.171	0.000	0.000	0.000	0.000
303	A	349	ASP	-1	-0.862	-0.898	27.982	-0.123	-0.123	0.000	0.000	0.000	0.000
304	A	350	LEU	0	-0.019	0.002	22.796	0.005	0.005	0.000	0.000	0.000	0.000
305	A	351	ARG	1	0.800	0.884	22.991	0.148	0.148	0.000	0.000	0.000	0.000
306	A	352	VAL	0	0.013	0.002	18.392	0.012	0.012	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.047	-0.023	21.849	0.012	0.012	0.000	0.000	0.000	0.000
308	A	354	GLN	0	-0.042	-0.032	22.580	0.014	0.014	0.000	0.000	0.000	0.000
309	A	355	VAL	0	0.007	-0.002	15.937	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	356	VAL	0	0.003	0.014	19.150	0.006	0.006	0.000	0.000	0.000	0.000
311	A	357	HIS	0	0.004	-0.016	14.649	0.004	0.004	0.000	0.000	0.000	0.000
312	A	358	LYS	1	0.813	0.893	18.067	0.095	0.095	0.000	0.000	0.000	0.000
313	A	359	ALA	0	0.015	0.020	16.971	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	360	VAL	0	-0.024	-0.035	18.739	0.007	0.007	0.000	0.000	0.000	0.000
315	A	361	LEU	0	0.002	0.002	18.871	0.005	0.005	0.000	0.000	0.000	0.000
316	A	362	ASP	-1	-0.826	-0.883	21.081	0.005	0.005	0.000	0.000	0.000	0.000
317	A	363	VAL	0	-0.007	-0.011	22.862	0.013	0.013	0.000	0.000	0.000	0.000
318	A	364	ALA	0	0.015	-0.008	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	365	GLU	-1	-0.670	-0.815	27.689	0.048	0.048	0.000	0.000	0.000	0.000
320	A	366	THR	0	-0.016	-0.021	28.062	0.007	0.007	0.000	0.000	0.000	0.000
321	A	367	GLY	0	0.021	0.000	24.574	0.011	0.011	0.000	0.000	0.000	0.000
322	A	368	THR	0	-0.036	-0.009	20.952	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	369	GLU	-1	-0.833	-0.908	24.376	0.033	0.033	0.000	0.000	0.000	0.000
324	A	370	ALA	0	-0.036	-0.017	27.963	0.006	0.006	0.000	0.000	0.000	0.000
325	A	371	ALA	0	0.003	0.022	31.457	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	372	ALA	0	-0.017	-0.017	33.757	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	373	ALA	0	0.042	0.032	37.452	0.003	0.003	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.041	-0.046	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	375	GLY	0	0.002	0.017	43.737	0.002	0.002	0.000	0.000	0.000	0.000
330	A	376	VAL	0	-0.018	-0.022	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	377	LYS	1	0.820	0.896	39.540	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	378	PHE	0	-0.030	-0.020	45.266	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	379	DVA	0	0.060	0.032	42.070	0.001	0.001	0.000	0.000	0.000	0.000
334	A	380	PRO	0	-0.064	-0.023	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	381	MET	0	0.025	0.009	44.276	0.002	0.002	0.000	0.000	0.000	0.000
336	A	382	SER	0	0.062	0.037	42.257	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	383	ALA	0	-0.013	-0.019	45.341	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	384	LYS	1	0.775	0.875	38.815	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	385	LEU	0	0.014	-0.001	44.513	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	386	TYR	0	-0.014	-0.013	41.824	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.002	0.012	39.286	0.005	0.005	0.000	0.000	0.000	0.000
342	A	388	LEU	0	-0.066	-0.027	31.960	0.000	0.000	0.000	0.000	0.000	0.000
343	A	389	THR	0	-0.015	-0.006	34.879	0.004	0.004	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.025	-0.018	28.686	0.003	0.003	0.000	0.000	0.000	0.000
345	A	391	TYR	0	-0.006	-0.030	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	392	PHE	0	0.010	0.007	25.231	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	393	ASN	0	-0.024	-0.036	29.902	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	394	ARG	1	0.902	0.948	30.791	-0.058	-0.058	0.000	0.000	0.000	0.000
349	A	395	PRO	0	-0.028	-0.016	28.396	0.005	0.005	0.000	0.000	0.000	0.000
350	A	396	PHE	0	-0.011	-0.002	24.048	0.004	0.004	0.000	0.000	0.000	0.000
351	A	397	LEU	0	0.008	0.004	20.200	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	398	ILE	0	-0.008	-0.008	18.417	0.016	0.016	0.000	0.000	0.000	0.000
353	A	399	MET	0	-0.014	0.006	12.267	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	400	ILE	0	-0.009	0.010	14.393	0.038	0.038	0.000	0.000	0.000	0.000
355	A	401	PHE	0	0.037	-0.013	10.268	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	402	ASP	-1	-0.718	-0.824	8.521	0.552	0.552	0.000	0.000	0.000	0.000
357	A	403	THR	0	-0.027	-0.043	9.878	0.151	0.151	0.000	0.000	0.000	0.000
358	A	404	GLU	-1	-0.871	-0.907	9.542	0.511	0.511	0.000	0.000	0.000	0.000
359	A	405	THR	0	-0.013	-0.036	4.758	0.003	0.103	-0.001	-0.003	-0.095	0.000
360	A	406	GLU	-1	-0.833	-0.887	5.883	1.833	1.833	0.000	0.000	0.000	0.000
361	A	407	ILE	0	0.046	0.029	2.319	-0.812	-0.390	0.841	-0.225	-1.038	0.000
362	A	408	ALA	0	0.018	0.013	6.450	-0.071	-0.071	0.000	0.000	0.000	0.000
363	A	409	PRO	0	-0.011	-0.003	9.366	-0.135	-0.135	0.000	0.000	0.000	0.000
364	A	410	PHE	0	0.008	0.012	10.636	-0.073	-0.073	0.000	0.000	0.000	0.000
365	A	411	ILE	0	-0.004	0.008	11.748	0.051	0.051	0.000	0.000	0.000	0.000
366	A	412	ALA	0	-0.007	-0.012	15.181	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	413	LYS	1	0.843	0.919	18.986	0.037	0.037	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.018	0.002	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	415	ALA	0	0.082	0.030	25.460	0.006	0.006	0.000	0.000	0.000	0.000
370	A	416	ASN	0	0.017	-0.019	28.200	0.005	0.005	0.000	0.000	0.000	0.000
371	A	417	PRO	0	0.035	0.053	28.836	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.841	0.930	29.887	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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