FMO DATABASE

FMODB ID: 72LZK

Calculation Name: 1YWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YWK

Chain ID: A

ChEMBL ID:

UniProt ID: Q838L9

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3598158.241819
FMO2-HF: Nuclear repulsion	3493429.644414
FMO2-HF: Total energy	-104728.597405
FMO2-MP2: Total energy	-105027.626377

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:998:LEU)

Summations of interaction energy for fragment #1(A:998: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.
-6.33	-0.515	1.154	-2.967	-4.002	-0.011

Interaction energy analysis for fragmet #1(A:998:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.013

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	1000	ASN	0	-0.060	-0.051	2.601	-3.175	0.964	0.950	-2.387	-2.702	-0.009
4	A	1001	MET	0	0.023	0.026	4.881	0.076	0.136	-0.001	-0.010	-0.048	0.000
5	A	1002	GLU	-1	-0.829	-0.877	8.661	-0.284	-0.284	0.000	0.000	0.000	0.000
6	A	1003	THR	0	-0.043	-0.032	11.097	0.014	0.014	0.000	0.000	0.000	0.000
7	A	1004	ARG	1	0.817	0.894	14.497	0.365	0.365	0.000	0.000	0.000	0.000
8	A	1005	TYR	0	-0.019	-0.018	17.706	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	1006	THR	0	0.033	0.030	21.165	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	1007	HIS	0	-0.025	-0.030	22.615	0.027	0.027	0.000	0.000	0.000	0.000
11	A	1008	SER	0	-0.031	-0.053	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	1009	PRO	0	0.003	-0.019	30.925	0.002	0.002	0.000	0.000	0.000	0.000
13	A	1010	ALA	0	-0.050	-0.030	32.907	0.004	0.004	0.000	0.000	0.000	0.000
14	A	1011	ASP	-1	-0.828	-0.871	29.424	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	1012	ILE	0	0.019	0.016	28.151	0.003	0.003	0.000	0.000	0.000	0.000
16	A	1013	ARG	1	0.825	0.892	30.423	0.082	0.082	0.000	0.000	0.000	0.000
17	A	1014	HIS	0	-0.046	-0.038	33.163	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1015	TYR	0	-0.008	0.009	25.439	0.009	0.009	0.000	0.000	0.000	0.000
19	A	1016	SER	0	0.003	0.008	27.290	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	1017	THR	0	0.023	-0.020	26.388	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	1018	GLU	-1	-0.963	-0.962	22.678	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	1019	GLN	0	0.108	0.058	23.100	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1020	LEU	0	-0.047	-0.021	23.384	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	1021	ARG	1	0.798	0.879	20.405	0.171	0.171	0.000	0.000	0.000	0.000
25	A	1022	ASP	-1	-0.861	-0.942	19.062	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	1023	GLU	-1	-0.899	-0.931	18.948	-0.214	-0.214	0.000	0.000	0.000	0.000
27	A	1024	PHE	0	-0.062	-0.048	20.388	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	1025	LEU	0	-0.018	0.001	19.387	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	1026	VAL	0	0.000	0.011	13.866	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	1027	GLU	-1	-0.835	-0.923	15.182	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	1028	LYS	1	0.962	0.974	11.030	0.342	0.342	0.000	0.000	0.000	0.000
32	A	1029	VAL	0	0.024	0.024	12.198	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	1030	PHE	0	0.054	0.007	10.931	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	1031	ILE	0	-0.002	0.010	6.349	0.271	0.271	0.000	0.000	0.000	0.000
35	A	1032	PRO	0	-0.002	-0.025	6.865	-0.518	-0.518	0.000	0.000	0.000	0.000
36	A	1033	GLY	0	-0.028	-0.004	5.432	0.276	0.276	0.000	0.000	0.000	0.000
37	A	1034	ALA	0	-0.017	0.004	2.555	-2.978	-1.822	0.205	-0.489	-0.872	-0.002
38	A	1035	ILE	0	-0.027	-0.002	3.954	1.448	1.805	0.001	-0.070	-0.289	0.000
39	A	1036	SER	0	-0.069	-0.026	6.054	-0.443	-0.443	0.000	0.000	0.000	0.000
40	A	1037	LEU	0	0.005	-0.017	8.261	0.313	0.313	0.000	0.000	0.000	0.000
41	A	1038	THR	0	0.004	0.012	10.081	0.056	0.056	0.000	0.000	0.000	0.000
42	A	1039	TYR	0	-0.022	-0.021	12.811	0.033	0.033	0.000	0.000	0.000	0.000
43	A	1040	THR	0	0.061	0.039	15.094	0.054	0.054	0.000	0.000	0.000	0.000
44	A	1041	HIS	0	0.001	-0.021	18.590	0.012	0.012	0.000	0.000	0.000	0.000
45	A	1042	ASN	0	-0.077	-0.046	21.256	0.030	0.030	0.000	0.000	0.000	0.000
46	A	1043	ASP	-1	-0.838	-0.935	22.835	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	1044	ARG	1	0.906	0.959	20.177	0.208	0.208	0.000	0.000	0.000	0.000
48	A	1045	MET	0	0.054	0.074	18.856	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	1046	ILE	0	-0.047	-0.021	13.282	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1047	PHE	0	0.002	0.000	15.215	0.003	0.003	0.000	0.000	0.000	0.000
51	A	1048	GLY	0	0.059	0.020	12.521	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	1049	GLY	0	0.019	0.006	11.768	0.126	0.126	0.000	0.000	0.000	0.000
53	A	1050	VAL	0	-0.010	0.012	8.641	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	1051	THR	0	0.001	0.006	8.463	0.396	0.396	0.000	0.000	0.000	0.000
55	A	1052	PRO	0	0.016	0.028	7.892	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	1053	THR	0	0.032	0.015	8.247	0.172	0.172	0.000	0.000	0.000	0.000
57	A	1054	THR	0	0.001	-0.013	8.483	0.079	0.079	0.000	0.000	0.000	0.000
58	A	1055	GLU	-1	-0.974	-0.977	6.245	0.678	0.678	0.000	0.000	0.000	0.000
59	A	1056	GLU	-1	-0.912	-0.936	7.713	-0.729	-0.729	0.000	0.000	0.000	0.000
60	A	1057	LEU	0	0.001	0.000	4.294	-0.270	-0.167	-0.001	-0.011	-0.091	0.000
61	A	1058	GLU	-1	-0.783	-0.894	7.633	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	1059	ILE	0	-0.035	-0.010	8.352	-0.237	-0.237	0.000	0.000	0.000	0.000
63	A	1060	ILE	0	-0.015	0.003	6.370	0.273	0.273	0.000	0.000	0.000	0.000
64	A	1061	LEU	0	0.006	-0.014	8.807	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	1062	ASP	-1	-0.831	-0.896	11.481	-0.196	-0.196	0.000	0.000	0.000	0.000
66	A	1063	LYS	1	0.901	0.919	10.048	0.116	0.116	0.000	0.000	0.000	0.000
67	A	1064	GLU	-1	-0.881	-0.931	10.244	-0.268	-0.268	0.000	0.000	0.000	0.000
68	A	1065	LEU	0	-0.069	-0.040	13.655	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	1066	GLY	0	-0.047	-0.011	16.665	0.015	0.015	0.000	0.000	0.000	0.000
70	A	1067	VAL	0	-0.105	-0.054	16.965	0.011	0.011	0.000	0.000	0.000	0.000
71	A	1068	ASP	-1	-0.865	-0.932	17.262	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	1069	TYR	0	-0.015	-0.003	15.410	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1070	PHE	0	0.047	0.020	13.332	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1071	LEU	0	0.023	0.006	15.323	0.007	0.007	0.000	0.000	0.000	0.000
75	A	1072	GLU	-1	-0.851	-0.917	18.798	-0.150	-0.150	0.000	0.000	0.000	0.000
76	A	1073	ARG	1	0.929	0.943	20.707	0.202	0.202	0.000	0.000	0.000	0.000
77	A	1074	ARG	1	0.839	0.919	17.913	0.398	0.398	0.000	0.000	0.000	0.000
78	A	1075	GLU	-1	-0.672	-0.779	21.613	-0.239	-0.239	0.000	0.000	0.000	0.000
79	A	1076	LEU	0	-0.017	-0.032	15.886	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	1077	GLY	0	0.048	0.036	20.525	0.029	0.029	0.000	0.000	0.000	0.000
81	A	1078	VAL	0	-0.032	-0.028	16.725	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	1079	ILE	0	0.017	0.007	18.745	0.054	0.054	0.000	0.000	0.000	0.000
83	A	1080	ASN	0	-0.051	-0.032	17.566	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	1081	ILE	0	0.017	0.004	17.665	0.056	0.056	0.000	0.000	0.000	0.000
85	A	1082	GLY	0	-0.035	-0.013	17.066	0.035	0.035	0.000	0.000	0.000	0.000
86	A	1083	GLY	0	0.025	0.014	17.269	0.045	0.045	0.000	0.000	0.000	0.000
87	A	1084	PRO	0	-0.012	0.001	18.083	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	1085	GLY	0	0.037	0.000	16.511	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	1086	PHE	0	-0.065	-0.023	16.034	0.062	0.062	0.000	0.000	0.000	0.000
90	A	1087	ILE	0	0.004	0.005	15.641	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	1088	GLU	-1	-0.932	-0.980	16.175	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	1089	ILE	0	0.023	0.017	17.100	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	1090	ASP	-1	-0.835	-0.929	19.019	-0.223	-0.223	0.000	0.000	0.000	0.000
94	A	1091	GLY	0	-0.004	0.003	19.612	0.033	0.033	0.000	0.000	0.000	0.000
95	A	1092	ALA	0	-0.034	-0.017	21.258	0.008	0.008	0.000	0.000	0.000	0.000
96	A	1093	LYS	1	0.883	0.958	15.432	0.302	0.302	0.000	0.000	0.000	0.000
97	A	1094	GLU	-1	-0.859	-0.906	20.608	-0.214	-0.214	0.000	0.000	0.000	0.000
98	A	1095	THR	0	-0.008	-0.017	20.416	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	1096	MET	0	-0.051	-0.013	18.435	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	1097	LYN	0	0.027	0.029	19.929	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	1098	LYS	1	0.882	0.906	21.394	0.289	0.289	0.000	0.000	0.000	0.000
102	A	1099	GLN	0	-0.055	-0.041	22.276	0.030	0.030	0.000	0.000	0.000	0.000
103	A	1100	ASP	-1	-0.738	-0.805	22.348	-0.238	-0.238	0.000	0.000	0.000	0.000
104	A	1101	GLY	0	-0.016	-0.046	21.850	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	1102	TYR	0	-0.079	-0.085	20.971	0.015	0.015	0.000	0.000	0.000	0.000
106	A	1103	TYR	0	-0.013	-0.018	22.183	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	1104	ILE	0	-0.021	-0.012	18.720	0.020	0.020	0.000	0.000	0.000	0.000
108	A	1105	GLY	0	0.058	0.030	22.602	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	1106	LYS	1	0.805	0.898	23.125	0.172	0.172	0.000	0.000	0.000	0.000
110	A	1107	GLU	-1	-0.897	-0.959	22.620	-0.147	-0.147	0.000	0.000	0.000	0.000
111	A	1108	THR	0	-0.071	-0.017	20.060	0.018	0.018	0.000	0.000	0.000	0.000
112	A	1109	LYS	1	0.827	0.905	19.272	0.171	0.171	0.000	0.000	0.000	0.000
113	A	1110	HIS	0	-0.019	-0.007	14.838	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1111	VAL	0	0.008	0.006	14.958	0.043	0.043	0.000	0.000	0.000	0.000
115	A	1112	ARG	1	0.805	0.897	12.239	0.262	0.262	0.000	0.000	0.000	0.000
116	A	1113	PHE	0	-0.002	-0.001	10.880	0.099	0.099	0.000	0.000	0.000	0.000
117	A	1114	SER	0	0.020	-0.011	10.893	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	1115	SER	0	0.033	0.002	12.274	0.031	0.031	0.000	0.000	0.000	0.000
119	A	1116	GLU	-1	-0.939	-0.966	14.441	-0.189	-0.189	0.000	0.000	0.000	0.000
120	A	1117	ASN	0	0.005	-0.019	16.223	0.062	0.062	0.000	0.000	0.000	0.000
121	A	1118	PRO	0	-0.034	-0.021	12.568	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	1119	ASP	-1	-0.967	-0.967	13.605	-0.167	-0.167	0.000	0.000	0.000	0.000
123	A	1120	ASN	0	-0.048	-0.022	16.356	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	1121	PRO	0	-0.007	0.002	12.190	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1122	ALA	0	0.008	0.028	13.979	0.032	0.032	0.000	0.000	0.000	0.000
126	A	1123	LYS	1	0.839	0.891	13.045	0.360	0.360	0.000	0.000	0.000	0.000
127	A	1124	PHE	0	0.032	0.015	12.723	0.109	0.109	0.000	0.000	0.000	0.000
128	A	1125	TYR	0	0.019	0.020	13.636	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	1126	ILE	0	-0.031	-0.016	13.516	0.075	0.075	0.000	0.000	0.000	0.000
130	A	1127	SER	0	0.002	-0.024	16.565	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	1128	CYS	0	-0.041	-0.003	16.688	0.045	0.045	0.000	0.000	0.000	0.000
132	A	1129	VAL	0	0.041	0.006	18.683	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1130	PRO	0	-0.011	-0.002	21.325	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1131	ALA	0	0.019	0.011	23.213	0.011	0.011	0.000	0.000	0.000	0.000
135	A	1132	HIS	0	0.011	-0.011	25.830	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1133	HIS	0	-0.052	-0.029	28.582	0.019	0.019	0.000	0.000	0.000	0.000
137	A	1134	LYS	1	0.873	0.932	25.644	0.194	0.194	0.000	0.000	0.000	0.000
138	A	1135	TYR	0	0.016	0.020	28.547	0.012	0.012	0.000	0.000	0.000	0.000
139	A	1136	PRO	0	-0.019	-0.020	28.080	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	1137	ASN	0	0.034	0.008	23.964	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	1138	VAL	0	-0.006	-0.003	26.001	0.017	0.017	0.000	0.000	0.000	0.000
142	A	1139	LYS	1	0.857	0.938	24.187	0.228	0.228	0.000	0.000	0.000	0.000
143	A	1140	ILE	0	-0.018	-0.001	25.397	0.013	0.013	0.000	0.000	0.000	0.000
144	A	1141	SER	0	-0.011	-0.020	25.908	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	1142	ILE	0	-0.006	-0.021	27.385	0.012	0.012	0.000	0.000	0.000	0.000
146	A	1143	ASP	-1	-0.912	-0.954	29.631	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	1144	GLU	-1	-0.922	-0.948	30.214	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	1145	ILE	0	-0.062	-0.016	28.849	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1146	THR	0	-0.034	-0.025	33.542	0.006	0.006	0.000	0.000	0.000	0.000
150	A	1147	PRO	0	-0.036	-0.018	33.826	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1148	MET	0	-0.018	0.002	35.403	0.011	0.011	0.000	0.000	0.000	0.000
152	A	1149	GLU	-1	-0.937	-0.978	37.231	-0.122	-0.122	0.000	0.000	0.000	0.000
153	A	1150	THR	0	-0.048	-0.027	38.180	0.006	0.006	0.000	0.000	0.000	0.000
154	A	1151	GLY	0	-0.051	-0.028	39.364	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	1152	ASP	-1	-0.780	-0.904	40.788	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	1153	PRO	0	0.024	0.024	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1154	LEU	0	-0.061	-0.019	42.310	0.002	0.002	0.000	0.000	0.000	0.000
158	A	1155	THR	0	-0.092	-0.074	42.321	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1156	LEU	0	-0.037	-0.001	38.722	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	1157	ASN	0	0.073	0.034	37.103	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1158	GLN	0	0.073	0.057	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1159	ARG	1	0.898	0.951	33.626	0.133	0.133	0.000	0.000	0.000	0.000
163	A	1160	LYS	1	0.954	0.980	33.527	0.152	0.152	0.000	0.000	0.000	0.000
164	A	1161	ILE	0	-0.034	-0.012	31.882	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	1162	TYR	0	0.036	0.005	29.376	0.014	0.014	0.000	0.000	0.000	0.000
166	A	1163	GLN	0	0.028	0.003	29.496	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	1164	TYR	0	-0.002	-0.029	25.361	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1165	ILE	0	-0.009	-0.007	24.188	0.003	0.003	0.000	0.000	0.000	0.000
169	A	1166	HIS	0	0.062	0.022	27.890	0.003	0.003	0.000	0.000	0.000	0.000
170	A	1167	PRO	0	0.056	0.020	31.606	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1168	ASN	0	-0.080	-0.048	34.613	0.008	0.008	0.000	0.000	0.000	0.000
172	A	1169	VAL	0	-0.019	0.007	30.068	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1170	CYS	0	-0.045	-0.010	29.225	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	1171	GLU	-1	-0.936	-0.966	31.603	-0.144	-0.144	0.000	0.000	0.000	0.000
175	A	1172	SER	0	-0.033	-0.021	27.955	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	1173	CYS	0	-0.120	-0.039	27.800	0.018	0.018	0.000	0.000	0.000	0.000
177	A	1174	GLN	0	-0.052	-0.053	26.087	0.016	0.016	0.000	0.000	0.000	0.000
178	A	1175	LEU	0	-0.045	-0.005	22.739	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1176	GLN	0	0.015	0.009	26.214	0.019	0.019	0.000	0.000	0.000	0.000
180	A	1177	MET	0	-0.039	-0.002	20.638	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	1178	GLY	0	0.049	0.021	26.068	0.021	0.021	0.000	0.000	0.000	0.000
182	A	1179	TYR	0	0.039	0.019	23.867	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	1180	THR	0	-0.024	-0.012	26.972	0.022	0.022	0.000	0.000	0.000	0.000
184	A	1181	ILE	0	0.016	0.008	27.909	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	1182	LEU	0	-0.064	-0.032	30.133	0.014	0.014	0.000	0.000	0.000	0.000
186	A	1183	GLU	-1	-0.938	-0.971	32.487	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	1184	PRO	0	-0.020	-0.036	34.043	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1185	GLY	0	-0.003	0.023	35.890	0.006	0.006	0.000	0.000	0.000	0.000
189	A	1186	SER	0	-0.027	-0.012	36.265	0.007	0.007	0.000	0.000	0.000	0.000
190	A	1187	ALA	0	-0.012	-0.001	33.425	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	1188	TRP	0	0.011	0.022	33.524	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	1189	ASN	0	0.033	0.022	29.483	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1190	THR	0	-0.046	-0.015	33.868	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1199	ARG	1	0.875	0.922	29.838	0.178	0.178	0.000	0.000	0.000	0.000
195	A	1200	MET	0	-0.062	-0.011	22.350	0.005	0.005	0.000	0.000	0.000	0.000
196	A	1201	GLU	-1	-0.810	-0.924	25.458	-0.203	-0.203	0.000	0.000	0.000	0.000
197	A	1202	ALA	0	0.017	0.016	20.389	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1203	TYR	0	-0.060	-0.045	22.546	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1204	VAL	0	0.040	0.033	17.843	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	1205	TYR	0	-0.028	-0.033	21.020	0.025	0.025	0.000	0.000	0.000	0.000
201	A	1206	PHE	0	-0.023	-0.013	19.975	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	1207	ASP	-1	-0.824	-0.890	21.715	-0.265	-0.265	0.000	0.000	0.000	0.000
203	A	1208	MET	0	-0.057	-0.014	23.607	0.014	0.014	0.000	0.000	0.000	0.000
204	A	1209	GLU	-1	-0.912	-0.957	24.454	-0.151	-0.151	0.000	0.000	0.000	0.000
205	A	1210	GLU	-1	-0.950	-0.972	22.662	-0.148	-0.148	0.000	0.000	0.000	0.000
206	A	1211	ASP	-1	-0.895	-0.944	25.035	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	1212	THR	0	-0.171	-0.079	27.242	0.006	0.006	0.000	0.000	0.000	0.000
208	A	1213	ARG	1	0.985	0.984	26.599	0.107	0.107	0.000	0.000	0.000	0.000
209	A	1214	ILE	0	-0.005	0.002	25.898	0.014	0.014	0.000	0.000	0.000	0.000
210	A	1215	PHE	0	-0.038	-0.021	27.636	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	1216	HIS	0	0.076	0.044	26.649	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1217	MET	0	-0.029	-0.011	28.630	0.007	0.007	0.000	0.000	0.000	0.000
213	A	1218	MET	0	-0.033	-0.009	26.764	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	1219	GLY	0	0.047	0.018	30.401	0.012	0.012	0.000	0.000	0.000	0.000
215	A	1220	LYS	1	0.857	0.903	31.956	0.089	0.089	0.000	0.000	0.000	0.000
216	A	1221	PRO	0	0.038	0.006	35.159	0.002	0.002	0.000	0.000	0.000	0.000
217	A	1222	ASP	-1	-0.875	-0.921	37.584	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	1223	GLU	-1	-0.890	-0.914	36.157	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	1224	THR	0	-0.016	0.010	34.146	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1225	LYS	1	0.837	0.918	30.987	0.105	0.105	0.000	0.000	0.000	0.000
221	A	1226	HIS	0	0.002	-0.009	29.798	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	1227	LEU	0	0.033	0.032	23.360	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1228	VAL	0	-0.035	-0.016	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1229	MET	0	-0.051	-0.001	21.472	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	1230	SER	0	0.026	-0.005	20.655	0.029	0.029	0.000	0.000	0.000	0.000
226	A	1231	ASN	0	0.042	-0.008	19.456	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	1232	GLU	-1	-0.825	-0.912	15.968	-0.498	-0.498	0.000	0.000	0.000	0.000
228	A	1233	GLN	0	-0.001	0.033	16.791	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	1234	ALA	0	0.021	-0.018	17.362	0.014	0.014	0.000	0.000	0.000	0.000
230	A	1235	ALA	0	-0.017	-0.002	19.344	0.013	0.013	0.000	0.000	0.000	0.000
231	A	1236	ILE	0	-0.004	0.006	17.791	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	1237	SER	0	-0.018	-0.010	21.975	0.030	0.030	0.000	0.000	0.000	0.000
233	A	1238	PRO	0	0.059	0.031	25.433	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1239	SER	0	0.046	0.003	27.006	0.006	0.006	0.000	0.000	0.000	0.000
235	A	1240	TRP	0	-0.059	-0.025	28.282	0.008	0.008	0.000	0.000	0.000	0.000
236	A	1241	SER	0	-0.045	-0.013	29.192	0.011	0.011	0.000	0.000	0.000	0.000
237	A	1242	ILE	0	-0.011	0.007	31.341	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1243	HIS	1	0.876	0.917	29.221	0.175	0.175	0.000	0.000	0.000	0.000
239	A	1244	SER	0	0.031	0.029	30.013	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	1245	GLY	0	0.076	0.023	30.318	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1246	VAL	0	-0.022	0.011	31.375	0.002	0.002	0.000	0.000	0.000	0.000
242	A	1247	GLY	0	0.039	0.012	30.720	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	1248	THR	0	-0.103	-0.058	30.997	0.012	0.012	0.000	0.000	0.000	0.000
244	A	1249	SER	0	0.010	-0.009	31.191	0.010	0.010	0.000	0.000	0.000	0.000
245	A	1250	ASN	0	0.048	0.024	30.932	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1251	TYR	0	-0.033	-0.009	26.625	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	1252	SER	0	0.022	0.020	25.084	0.018	0.018	0.000	0.000	0.000	0.000
248	A	1253	PHE	0	-0.010	-0.031	23.930	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	1254	ILE	0	-0.005	0.018	21.342	0.015	0.015	0.000	0.000	0.000	0.000
250	A	1255	TRP	0	-0.041	0.000	23.267	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	1256	ALA	0	0.000	-0.002	21.988	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1257	MET	0	-0.051	-0.028	24.087	0.009	0.009	0.000	0.000	0.000	0.000
253	A	1258	CYS	0	0.020	0.012	24.691	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	1259	GLY	0	0.022	-0.004	27.099	0.003	0.003	0.000	0.000	0.000	0.000
255	A	1260	GLU	-1	-1.003	-0.973	29.617	-0.125	-0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:998:LEU)