FMO DATABASE

FMODB ID: 9M842

Calculation Name: 1RC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RC6

Chain ID: A

ChEMBL ID:

UniProt ID: P75713

Base Structure: X-ray

Registration Date: 2023-09-27

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3124412.160649
FMO2-HF: Nuclear repulsion	3029975.323074
FMO2-HF: Total energy	-94436.837575
FMO2-MP2: Total energy	-94713.707741

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:1009:GLY)

Summations of interaction energy for fragment #1(A:1009:GLY)

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.
-1.048	1.464	0.067	-1.319	-1.259	-0.001

Interaction energy analysis for fragmet #1(A:1009:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.020

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	1011	ARG	1	0.854	0.892	3.843	1.654	2.881	-0.005	-0.647	-0.574	0.003
4	A	1012	GLU	-1	-0.919	-0.954	6.536	-0.517	-0.517	0.000	0.000	0.000	0.000
5	A	1013	ASP	-1	-0.809	-0.908	3.448	-3.004	-1.896	0.068	-0.632	-0.543	-0.004
6	A	1014	LEU	0	-0.071	-0.042	3.837	0.453	0.630	0.004	-0.040	-0.142	0.000
7	A	1015	LEU	0	-0.053	-0.020	6.888	0.279	0.279	0.000	0.000	0.000	0.000
8	A	1016	ALA	0	0.064	0.048	9.275	0.113	0.113	0.000	0.000	0.000	0.000
9	A	1017	ASN	0	-0.054	-0.044	11.109	0.028	0.028	0.000	0.000	0.000	0.000
10	A	1018	ARG	1	0.772	0.851	13.066	0.471	0.471	0.000	0.000	0.000	0.000
11	A	1019	ALA	0	-0.025	0.011	15.665	0.009	0.009	0.000	0.000	0.000	0.000
12	A	1020	ILE	0	-0.004	0.003	19.091	0.033	0.033	0.000	0.000	0.000	0.000
13	A	1021	VAL	0	-0.007	-0.012	21.623	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	1022	LYS	1	0.904	0.963	25.443	0.034	0.034	0.000	0.000	0.000	0.000
15	A	1023	HIS	0	0.048	0.008	28.469	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	1024	GLY	0	0.004	0.021	31.519	0.006	0.006	0.000	0.000	0.000	0.000
17	A	1025	ASN	0	-0.039	-0.019	30.330	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	1026	PHE	0	0.007	-0.014	23.248	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	1027	ALA	0	-0.019	-0.012	25.454	0.012	0.012	0.000	0.000	0.000	0.000
20	A	1028	LEU	0	-0.047	0.014	18.465	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	1029	LEU	0	0.019	-0.007	21.749	0.013	0.013	0.000	0.000	0.000	0.000
22	A	1030	THR	0	0.010	-0.011	16.465	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	1031	PRO	0	0.012	-0.005	19.864	0.007	0.007	0.000	0.000	0.000	0.000
24	A	1032	ASP	-1	-0.856	-0.916	17.851	-0.350	-0.350	0.000	0.000	0.000	0.000
25	A	1033	GLY	0	-0.036	-0.013	18.561	0.008	0.008	0.000	0.000	0.000	0.000
26	A	1034	LEU	0	-0.039	-0.011	19.414	0.030	0.030	0.000	0.000	0.000	0.000
27	A	1035	VAL	0	-0.035	-0.020	23.152	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	1036	LYS	1	0.904	0.948	24.118	0.166	0.166	0.000	0.000	0.000	0.000
29	A	1037	ASN	0	-0.023	-0.018	28.208	0.005	0.005	0.000	0.000	0.000	0.000
30	A	1038	ILE	0	0.048	0.026	31.795	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	1039	ILE	0	-0.001	0.000	34.355	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1040	PRO	0	0.008	0.002	37.617	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1041	GLY	0	0.067	0.028	41.252	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1042	PHE	0	-0.095	-0.045	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	1043	GLU	-1	-0.861	-0.937	37.922	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	1044	ASN	0	-0.035	-0.016	35.517	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	1045	CYS	0	-0.047	-0.037	32.302	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	1046	ASP	-1	-0.821	-0.865	26.979	-0.133	-0.133	0.000	0.000	0.000	0.000
39	A	1047	ALA	0	0.011	0.005	29.289	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	1048	THR	0	-0.031	-0.018	25.878	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1049	ILE	0	-0.004	-0.013	29.188	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	1050	LEU	0	-0.044	-0.011	26.053	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1051	SER	0	0.004	-0.009	29.200	0.010	0.010	0.000	0.000	0.000	0.000
44	A	1052	THR	0	-0.008	-0.024	31.711	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1053	PRO	0	0.068	0.037	34.784	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1054	LYS	1	0.882	0.947	33.709	0.029	0.029	0.000	0.000	0.000	0.000
47	A	1055	LEU	0	-0.020	-0.007	28.580	0.005	0.005	0.000	0.000	0.000	0.000
48	A	1056	GLY	0	-0.008	-0.011	32.960	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1057	ALA	0	-0.018	0.016	34.278	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1058	SER	0	-0.070	-0.078	36.323	0.003	0.003	0.000	0.000	0.000	0.000
51	A	1059	PHE	0	-0.065	-0.043	33.226	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1060	VAL	0	-0.021	-0.020	35.030	0.003	0.003	0.000	0.000	0.000	0.000
53	A	1061	ASP	-1	-0.773	-0.857	31.652	-0.118	-0.118	0.000	0.000	0.000	0.000
54	A	1062	TYR	0	-0.008	-0.013	30.944	0.006	0.006	0.000	0.000	0.000	0.000
55	A	1063	LEU	0	0.007	0.024	24.986	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	1064	VAL	0	0.007	-0.017	29.182	0.010	0.010	0.000	0.000	0.000	0.000
57	A	1065	THR	0	-0.016	0.015	25.989	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	1066	LEU	0	-0.032	-0.017	29.364	0.011	0.011	0.000	0.000	0.000	0.000
59	A	1067	HIS	1	0.860	0.894	28.238	0.139	0.139	0.000	0.000	0.000	0.000
60	A	1068	GLN	0	-0.002	0.000	32.917	0.011	0.011	0.000	0.000	0.000	0.000
61	A	1069	ASN	0	-0.025	-0.022	35.991	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1070	GLY	0	0.032	0.045	35.620	0.006	0.006	0.000	0.000	0.000	0.000
63	A	1071	GLY	0	-0.001	-0.025	36.707	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1072	ASN	0	-0.013	0.011	38.264	0.006	0.006	0.000	0.000	0.000	0.000
65	A	1073	GLN	0	0.049	0.010	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1074	GLN	0	-0.052	-0.011	43.633	0.005	0.005	0.000	0.000	0.000	0.000
67	A	1075	GLY	0	0.023	0.005	44.364	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1076	PHE	0	-0.028	-0.019	37.621	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1077	GLY	0	0.002	-0.012	42.444	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1078	GLY	0	0.016	-0.005	44.747	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1079	GLU	-1	-0.862	-0.933	47.598	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	1080	GLY	0	-0.006	0.000	49.411	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1081	ILE	0	-0.072	-0.040	43.607	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1082	GLH	0	-0.028	-0.018	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	1083	THR	0	-0.055	-0.044	41.142	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1084	PHE	0	0.029	0.010	35.178	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1085	LEU	0	-0.006	0.010	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1086	TYR	0	0.031	0.009	30.568	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1087	VAL	0	-0.005	0.002	32.840	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	1088	ILE	0	-0.046	-0.024	26.480	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1089	SER	0	0.022	0.007	27.462	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	1090	GLY	0	0.017	0.020	29.895	0.008	0.008	0.000	0.000	0.000	0.000
83	A	1091	ASN	0	-0.038	-0.045	32.304	0.008	0.008	0.000	0.000	0.000	0.000
84	A	1092	ILE	0	0.011	0.016	35.688	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1093	THR	0	-0.039	-0.022	38.335	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1094	ALA	0	0.016	0.012	41.118	0.001	0.001	0.000	0.000	0.000	0.000
87	A	1095	LYS	1	0.888	0.923	43.025	0.073	0.073	0.000	0.000	0.000	0.000
88	A	1096	ALA	0	0.083	0.038	46.133	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1097	GLU	-1	-0.760	-0.857	48.367	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	1098	GLY	0	-0.019	-0.006	52.029	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1099	LYS	1	0.851	0.934	49.928	0.062	0.062	0.000	0.000	0.000	0.000
92	A	1100	THR	0	-0.028	-0.023	46.881	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1101	PHE	0	0.037	0.015	43.838	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1102	ALA	0	0.008	0.017	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1103	LEU	0	-0.046	-0.017	38.543	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1104	SER	0	0.075	0.036	36.269	0.000	0.000	0.000	0.000	0.000	0.000
97	A	1105	GLU	-1	-0.896	-0.953	29.751	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	1106	GLY	0	0.016	0.020	33.067	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1107	GLY	0	-0.017	-0.001	34.500	0.008	0.008	0.000	0.000	0.000	0.000
100	A	1108	TYR	0	-0.026	-0.033	36.447	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1109	LEU	0	0.004	0.007	38.747	0.005	0.005	0.000	0.000	0.000	0.000
102	A	1110	TYR	0	0.002	-0.016	40.812	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1111	CYS	0	-0.033	-0.020	42.975	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1112	PRO	0	0.064	0.043	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1113	PRO	0	-0.017	-0.020	48.132	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1114	GLY	0	0.046	0.044	49.244	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1115	SER	0	-0.080	-0.063	48.954	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1116	LEU	0	-0.064	-0.041	46.738	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	1117	MET	0	-0.008	0.011	40.612	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1118	THR	0	-0.025	-0.001	43.176	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1119	PHE	0	0.008	-0.017	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1120	VAL	0	-0.013	-0.002	39.291	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1121	ASN	0	0.007	-0.010	34.108	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1122	ALA	0	-0.048	-0.020	37.385	0.007	0.007	0.000	0.000	0.000	0.000
115	A	1123	GLN	0	-0.032	0.012	31.979	0.005	0.005	0.000	0.000	0.000	0.000
116	A	1124	ALA	0	-0.010	0.000	35.517	0.004	0.004	0.000	0.000	0.000	0.000
117	A	1125	GLU	-1	-0.868	-0.943	30.216	-0.158	-0.158	0.000	0.000	0.000	0.000
118	A	1126	ASP	-1	-0.809	-0.886	28.455	-0.161	-0.161	0.000	0.000	0.000	0.000
119	A	1127	SER	0	0.009	-0.004	30.596	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	1128	GLN	0	-0.015	0.001	24.176	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1129	ILE	0	0.006	-0.002	29.596	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1130	PHE	0	0.021	0.011	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1131	LEU	0	-0.027	-0.016	31.776	0.008	0.008	0.000	0.000	0.000	0.000
124	A	1132	TYR	0	0.054	0.012	34.042	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1133	LYS	1	0.872	0.944	36.435	0.072	0.072	0.000	0.000	0.000	0.000
126	A	1134	ARG	1	0.943	0.970	39.135	0.067	0.067	0.000	0.000	0.000	0.000
127	A	1135	ARG	1	0.920	0.959	41.734	0.043	0.043	0.000	0.000	0.000	0.000
128	A	1136	TYR	0	-0.065	-0.037	45.345	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1137	VAL	0	0.015	0.012	46.776	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1138	PRO	0	0.010	0.004	49.342	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1139	VAL	0	0.013	-0.001	52.774	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1140	GLU	-1	-0.891	-0.954	55.026	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	1141	GLY	0	-0.036	-0.012	58.305	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1142	TYR	0	-0.054	-0.022	54.133	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1143	ALA	0	0.024	0.010	53.502	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1144	PRO	0	-0.042	0.010	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1145	TRP	0	-0.012	-0.021	49.487	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1146	LEU	0	-0.025	-0.018	46.720	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1147	VAL	0	-0.023	-0.007	44.370	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1148	SER	0	-0.078	-0.059	42.667	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1149	GLY	0	0.090	0.058	42.152	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1150	ASN	0	-0.016	-0.017	36.868	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	1151	ALA	0	0.063	0.023	35.016	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1152	SER	0	-0.083	-0.054	36.982	0.001	0.001	0.000	0.000	0.000	0.000
145	A	1153	GLU	-1	-0.901	-0.945	38.103	-0.103	-0.103	0.000	0.000	0.000	0.000
146	A	1154	LEU	0	-0.037	0.009	37.854	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1155	GLU	-1	-0.849	-0.918	41.291	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	1156	ARG	1	0.802	0.873	36.047	0.131	0.131	0.000	0.000	0.000	0.000
149	A	1157	ILE	0	-0.009	0.008	37.495	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	1165	VAL	0	-0.024	-0.018	30.933	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1166	ILE	0	-0.055	-0.032	32.210	0.007	0.007	0.000	0.000	0.000	0.000
152	A	1167	LEU	0	0.004	0.010	33.173	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	1168	LEU	0	-0.061	-0.026	34.476	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1169	ASP	-1	-0.774	-0.886	36.798	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	1170	PHE	0	0.020	-0.004	34.994	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1171	LEU	0	-0.039	-0.002	40.251	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1172	PRO	0	-0.005	0.008	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1173	LYS	1	0.889	0.950	42.998	0.089	0.089	0.000	0.000	0.000	0.000
159	A	1174	GLU	-1	-0.854	-0.920	47.187	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	1175	LEU	0	-0.005	-0.002	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1176	GLY	0	0.054	0.037	51.410	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1177	PHE	0	0.008	0.003	45.856	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1178	ASP	-1	-0.729	-0.830	45.519	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	1179	MET	0	-0.024	-0.013	40.777	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1180	ASN	0	-0.024	-0.015	40.316	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	1181	MET	0	-0.029	0.010	33.936	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1182	HIS	0	-0.007	-0.013	34.717	0.006	0.006	0.000	0.000	0.000	0.000
168	A	1183	ILE	0	-0.006	0.000	30.600	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	1184	LEU	0	-0.004	0.019	30.117	0.008	0.008	0.000	0.000	0.000	0.000
170	A	1185	SER	0	-0.017	-0.014	28.455	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	1186	PHE	0	0.038	0.017	25.943	0.014	0.014	0.000	0.000	0.000	0.000
172	A	1187	ALA	0	0.029	0.012	25.807	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	1188	PRO	0	0.030	0.001	22.273	0.008	0.008	0.000	0.000	0.000	0.000
174	A	1189	GLY	0	-0.032	-0.013	23.828	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	1190	ALA	0	-0.011	0.013	26.398	0.019	0.019	0.000	0.000	0.000	0.000
176	A	1191	SER	0	-0.040	-0.029	26.800	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	1192	HIS	0	0.015	0.012	28.503	0.014	0.014	0.000	0.000	0.000	0.000
178	A	1193	GLY	0	0.004	-0.008	27.685	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	1194	TYR	0	-0.055	-0.041	28.017	0.011	0.011	0.000	0.000	0.000	0.000
180	A	1195	ILE	0	0.004	-0.017	29.127	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1196	GLU	-1	-0.786	-0.853	31.740	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	1197	THR	0	-0.013	-0.028	33.321	0.002	0.002	0.000	0.000	0.000	0.000
183	A	1198	HIS	0	-0.047	-0.015	33.398	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1199	VAL	0	0.027	0.022	37.624	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1200	GLN	0	0.032	0.033	37.282	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1201	GLU	-1	-0.790	-0.852	35.318	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	1202	HIS	1	0.829	0.887	31.758	0.104	0.104	0.000	0.000	0.000	0.000
188	A	1203	GLY	0	0.010	0.026	30.542	0.004	0.004	0.000	0.000	0.000	0.000
189	A	1204	ALA	0	-0.015	-0.011	27.688	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1205	TYR	0	0.001	-0.004	23.715	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	1206	ILE	0	-0.037	-0.013	21.281	0.006	0.006	0.000	0.000	0.000	0.000
192	A	1207	LEU	0	0.024	0.022	23.469	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	1208	SER	0	-0.028	-0.022	22.911	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	1209	GLY	0	0.026	0.010	20.115	0.009	0.009	0.000	0.000	0.000	0.000
195	A	1210	GLN	0	0.007	0.007	12.838	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	1211	GLY	0	0.054	0.020	18.577	0.024	0.024	0.000	0.000	0.000	0.000
197	A	1212	VAL	0	-0.082	-0.030	17.254	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	1213	TYR	0	0.061	0.020	19.728	0.025	0.025	0.000	0.000	0.000	0.000
199	A	1214	ASN	0	-0.011	-0.010	21.619	0.005	0.005	0.000	0.000	0.000	0.000
200	A	1215	LEU	0	0.014	0.015	22.500	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1216	ASP	-1	-0.779	-0.879	25.990	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	1217	ASN	0	-0.106	-0.058	26.476	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1218	ASN	0	-0.037	-0.021	21.618	0.018	0.018	0.000	0.000	0.000	0.000
204	A	1219	TRP	0	0.008	0.002	19.507	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	1220	ILE	0	0.008	0.004	17.176	0.007	0.007	0.000	0.000	0.000	0.000
206	A	1221	PRO	0	-0.017	0.004	13.300	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	1222	VAL	0	0.009	0.001	16.180	0.007	0.007	0.000	0.000	0.000	0.000
208	A	1223	LYS	1	0.772	0.863	14.595	0.414	0.414	0.000	0.000	0.000	0.000
209	A	1224	LYS	1	0.871	0.918	17.813	0.431	0.431	0.000	0.000	0.000	0.000
210	A	1225	GLY	0	0.062	0.038	18.769	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	1226	ASP	-1	-0.761	-0.845	17.874	-0.382	-0.382	0.000	0.000	0.000	0.000
212	A	1227	TYR	0	-0.024	-0.050	20.771	0.012	0.012	0.000	0.000	0.000	0.000
213	A	1228	ILE	0	-0.022	-0.013	23.101	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1229	PHE	0	0.018	0.026	25.717	0.004	0.004	0.000	0.000	0.000	0.000
215	A	1230	MET	0	-0.050	-0.011	27.320	0.003	0.003	0.000	0.000	0.000	0.000
216	A	1231	GLY	0	0.073	0.036	30.751	0.002	0.002	0.000	0.000	0.000	0.000
217	A	1232	ALA	0	0.013	0.017	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1233	TYR	0	-0.050	-0.040	36.395	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1234	SER	0	-0.018	0.005	31.511	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1235	LEU	0	-0.036	-0.023	30.645	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1236	GLN	0	0.018	-0.001	28.348	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	1237	ALA	0	0.016	-0.001	27.441	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1238	GLY	0	0.016	0.015	24.438	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	1239	TYR	0	-0.025	0.001	19.805	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1240	GLY	0	0.045	0.024	22.083	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	1241	VAL	0	-0.022	-0.014	16.476	0.002	0.002	0.000	0.000	0.000	0.000
227	A	1242	GLY	0	0.015	0.024	16.016	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	1243	ARG	1	0.818	0.864	17.003	0.452	0.452	0.000	0.000	0.000	0.000
229	A	1244	GLY	0	0.027	0.020	18.622	0.036	0.036	0.000	0.000	0.000	0.000
230	A	1245	GLU	-1	-0.740	-0.848	20.266	-0.407	-0.407	0.000	0.000	0.000	0.000
231	A	1246	ALA	0	0.002	0.004	21.977	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	1247	PHE	0	-0.029	0.022	21.431	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	1248	SER	0	-0.007	-0.023	23.781	0.035	0.035	0.000	0.000	0.000	0.000
234	A	1249	TYR	0	0.039	0.013	25.358	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	1250	ILE	0	0.046	0.033	27.385	0.013	0.013	0.000	0.000	0.000	0.000
236	A	1251	TYR	0	-0.038	-0.038	29.646	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	1252	SER	0	0.080	0.032	32.038	0.007	0.007	0.000	0.000	0.000	0.000
238	A	1253	LYS	1	0.842	0.910	34.983	0.085	0.085	0.000	0.000	0.000	0.000
239	A	1254	ASP	-1	-0.833	-0.905	37.811	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	1255	CYS	0	-0.061	-0.049	41.027	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1256	ASN	0	-0.041	-0.024	44.023	0.002	0.002	0.000	0.000	0.000	0.000
242	A	1257	ARG	1	0.777	0.875	47.392	0.055	0.055	0.000	0.000	0.000	0.000
243	A	1258	ASP	-1	-0.841	-0.903	48.160	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	1259	VAL	0	-0.092	-0.055	46.467	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1260	GLU	-1	-0.923	-0.955	49.022	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	1261	ILE	0	-0.073	-0.032	50.062	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1009:GLY)