FMO DATABASE

FMODB ID: Z6M9N

Calculation Name: 5B2G-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B2G

Chain ID: C

ChEMBL ID:

UniProt ID: O14493

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4424780.314697
FMO2-HF: Nuclear repulsion	4289169.353135
FMO2-HF: Total energy	-135610.961561
FMO2-MP2: Total energy	-135996.283461

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(C:998:GLY)

Summations of interaction energy for fragment #1(C:998: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.
-8.768	-1.235	4.434	-4.899	-7.065	-0.016

Interaction energy analysis for fragmet #1(C:998:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.005

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	C	1000	SER	0	-0.041	-0.033	3.858	1.091	2.292	-0.006	-0.625	-0.569	0.001
4	C	1001	GLY	0	0.035	0.033	4.077	-0.722	-0.432	0.000	-0.095	-0.195	0.001
5	C	1002	ASN	0	-0.019	-0.027	4.900	-1.283	-1.212	-0.001	-0.008	-0.061	0.000
6	C	1003	ILE	0	0.065	0.019	4.978	0.956	1.057	-0.001	-0.001	-0.099	0.000
7	C	1004	PHE	0	0.033	0.024	6.487	-0.289	-0.289	0.000	0.000	0.000	0.000
8	C	1005	GLU	-1	-0.803	-0.890	3.040	1.217	2.081	0.569	-0.589	-0.845	0.003
9	C	1006	MET	0	-0.019	0.018	2.512	-5.732	-3.832	1.311	-1.495	-1.716	-0.017
10	C	1007	LEU	0	0.031	0.010	3.446	-0.343	-0.354	0.004	0.101	-0.094	0.000
11	C	1008	ARG	1	0.785	0.853	5.006	-1.201	-1.201	0.000	0.000	0.000	0.000
12	C	1009	ILE	0	-0.056	-0.023	2.518	-1.237	-0.232	1.303	-0.960	-1.348	0.000
13	C	1010	ASP	-1	-0.770	-0.863	5.125	-0.693	-0.738	-0.001	-0.004	0.051	0.000
14	C	1011	GLU	-1	-0.842	-0.890	7.548	0.026	0.026	0.000	0.000	0.000	0.000
15	C	1012	GLY	0	-0.033	0.002	8.476	0.002	0.002	0.000	0.000	0.000	0.000
16	C	1013	LEU	0	0.008	-0.011	9.899	0.040	0.040	0.000	0.000	0.000	0.000
17	C	1014	ARG	1	0.802	0.896	12.383	0.015	0.015	0.000	0.000	0.000	0.000
18	C	1015	LEU	0	0.026	0.010	16.186	0.007	0.007	0.000	0.000	0.000	0.000
19	C	1016	LYS	1	0.856	0.927	18.994	-0.034	-0.034	0.000	0.000	0.000	0.000
20	C	1017	ILE	0	-0.008	-0.007	20.158	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	1018	TYR	0	0.005	0.005	14.715	0.000	0.000	0.000	0.000	0.000	0.000
22	C	1019	LYS	1	0.818	0.900	20.890	0.013	0.013	0.000	0.000	0.000	0.000
23	C	1020	ASP	-1	-0.751	-0.874	18.232	-0.026	-0.026	0.000	0.000	0.000	0.000
24	C	1021	THR	0	0.008	-0.020	17.645	0.004	0.004	0.000	0.000	0.000	0.000
25	C	1022	GLU	-1	-0.821	-0.858	20.240	-0.034	-0.034	0.000	0.000	0.000	0.000
26	C	1023	GLY	0	0.016	0.026	22.540	0.002	0.002	0.000	0.000	0.000	0.000
27	C	1024	TYR	0	-0.072	-0.035	22.137	0.008	0.008	0.000	0.000	0.000	0.000
28	C	1025	TYR	0	-0.052	-0.038	23.371	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	1026	THR	0	0.022	0.007	17.332	0.009	0.009	0.000	0.000	0.000	0.000
30	C	1027	ILE	0	-0.012	-0.007	18.754	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	1028	GLY	0	0.034	0.010	15.931	0.010	0.010	0.000	0.000	0.000	0.000
32	C	1029	ILE	0	-0.013	-0.009	9.865	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	1030	GLY	0	0.038	0.016	12.732	0.013	0.013	0.000	0.000	0.000	0.000
34	C	1031	HIS	0	-0.016	-0.012	14.532	-0.013	-0.013	0.000	0.000	0.000	0.000
35	C	1032	LEU	0	-0.012	-0.016	17.596	-0.012	-0.012	0.000	0.000	0.000	0.000
36	C	1033	LEU	0	-0.006	0.015	20.409	0.003	0.003	0.000	0.000	0.000	0.000
37	C	1034	THR	0	0.014	-0.005	23.515	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	1035	LYS	1	0.985	0.989	25.124	-0.026	-0.026	0.000	0.000	0.000	0.000
39	C	1036	SER	0	-0.007	0.000	27.377	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	1037	PRO	0	0.079	0.029	29.156	0.000	0.000	0.000	0.000	0.000	0.000
41	C	1038	SER	0	0.011	0.016	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	1039	LEU	0	0.080	0.030	29.568	0.003	0.003	0.000	0.000	0.000	0.000
43	C	1040	ASN	0	0.008	-0.003	30.622	0.003	0.003	0.000	0.000	0.000	0.000
44	C	1041	ALA	0	0.048	0.031	31.114	0.003	0.003	0.000	0.000	0.000	0.000
45	C	1042	ALA	0	0.004	0.003	26.490	0.004	0.004	0.000	0.000	0.000	0.000
46	C	1043	LYS	1	0.883	0.943	27.143	-0.016	-0.016	0.000	0.000	0.000	0.000
47	C	1044	SER	0	0.037	0.024	29.371	0.003	0.003	0.000	0.000	0.000	0.000
48	C	1045	GLU	-1	-0.814	-0.899	26.730	0.049	0.049	0.000	0.000	0.000	0.000
49	C	1046	LEU	0	-0.010	0.002	23.289	0.006	0.006	0.000	0.000	0.000	0.000
50	C	1047	ASP	-1	-0.839	-0.927	26.189	0.051	0.051	0.000	0.000	0.000	0.000
51	C	1048	LYS	1	0.786	0.878	29.025	-0.045	-0.045	0.000	0.000	0.000	0.000
52	C	1049	ALA	0	-0.021	-0.004	23.655	0.003	0.003	0.000	0.000	0.000	0.000
53	C	1050	ILE	0	-0.062	-0.029	22.772	0.010	0.010	0.000	0.000	0.000	0.000
54	C	1051	GLY	0	0.020	0.017	26.242	0.002	0.002	0.000	0.000	0.000	0.000
55	C	1052	ARG	1	0.791	0.867	24.557	-0.083	-0.083	0.000	0.000	0.000	0.000
56	C	1053	ASN	0	-0.025	-0.015	30.778	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1054	THR	0	0.017	0.024	25.136	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	1055	ASN	0	-0.031	-0.037	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	1056	GLY	0	-0.021	0.001	28.454	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	1057	VAL	0	0.001	0.000	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	1058	ILE	0	0.018	0.022	18.357	0.002	0.002	0.000	0.000	0.000	0.000
62	C	1059	THR	0	0.017	-0.024	20.367	0.005	0.005	0.000	0.000	0.000	0.000
63	C	1060	LYS	1	0.980	0.967	13.507	-0.155	-0.155	0.000	0.000	0.000	0.000
64	C	1061	ASP	-1	-0.815	-0.895	15.898	0.253	0.253	0.000	0.000	0.000	0.000
65	C	1062	GLU	-1	-0.710	-0.806	17.888	0.121	0.121	0.000	0.000	0.000	0.000
66	C	1063	ALA	0	-0.009	0.004	15.233	0.002	0.002	0.000	0.000	0.000	0.000
67	C	1064	GLU	-1	-0.795	-0.884	10.966	0.545	0.545	0.000	0.000	0.000	0.000
68	C	1065	LYS	1	0.785	0.891	14.664	-0.233	-0.233	0.000	0.000	0.000	0.000
69	C	1066	LEU	0	0.026	0.022	17.753	0.005	0.005	0.000	0.000	0.000	0.000
70	C	1067	PHE	0	0.017	0.018	8.226	0.008	0.008	0.000	0.000	0.000	0.000
71	C	1068	ASN	0	-0.040	-0.041	13.100	0.036	0.036	0.000	0.000	0.000	0.000
72	C	1069	GLN	0	0.034	0.028	15.061	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	1070	ASP	-1	-0.840	-0.895	15.369	0.124	0.124	0.000	0.000	0.000	0.000
74	C	1071	VAL	0	-0.037	-0.016	11.416	-0.017	-0.017	0.000	0.000	0.000	0.000
75	C	1072	ASP	-1	-0.835	-0.900	14.682	0.173	0.173	0.000	0.000	0.000	0.000
76	C	1073	ALA	0	-0.005	-0.012	17.867	-0.021	-0.021	0.000	0.000	0.000	0.000
77	C	1074	ALA	0	-0.004	0.000	15.734	-0.018	-0.018	0.000	0.000	0.000	0.000
78	C	1075	VAL	0	-0.008	-0.010	15.614	-0.017	-0.017	0.000	0.000	0.000	0.000
79	C	1076	ARG	1	0.835	0.899	18.214	-0.163	-0.163	0.000	0.000	0.000	0.000
80	C	1077	GLY	0	0.016	0.013	21.104	-0.013	-0.013	0.000	0.000	0.000	0.000
81	C	1078	ILE	0	-0.039	-0.034	16.927	-0.014	-0.014	0.000	0.000	0.000	0.000
82	C	1079	LEU	0	-0.055	-0.034	20.858	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	1080	ARG	1	0.836	0.896	23.413	-0.080	-0.080	0.000	0.000	0.000	0.000
84	C	1081	ASN	0	0.015	0.011	24.326	-0.013	-0.013	0.000	0.000	0.000	0.000
85	C	1082	ALA	0	0.025	0.002	26.327	0.001	0.001	0.000	0.000	0.000	0.000
86	C	1083	LYS	1	0.810	0.902	26.333	-0.014	-0.014	0.000	0.000	0.000	0.000
87	C	1084	LEU	0	0.013	0.001	20.246	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	1085	LYS	1	0.897	0.957	22.620	-0.089	-0.089	0.000	0.000	0.000	0.000
89	C	1086	PRO	0	0.022	0.002	23.776	0.006	0.006	0.000	0.000	0.000	0.000
90	C	1087	VAL	0	-0.032	-0.005	20.525	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	1088	TYR	0	0.038	0.008	16.115	0.002	0.002	0.000	0.000	0.000	0.000
92	C	1089	ASP	-1	-0.814	-0.893	19.649	0.108	0.108	0.000	0.000	0.000	0.000
93	C	1090	SER	0	-0.025	-0.016	22.158	0.004	0.004	0.000	0.000	0.000	0.000
94	C	1091	LEU	0	-0.042	-0.017	16.567	-0.013	-0.013	0.000	0.000	0.000	0.000
95	C	1092	ASP	-1	-0.764	-0.859	13.854	0.118	0.118	0.000	0.000	0.000	0.000
96	C	1093	ALA	0	0.035	-0.008	13.017	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	1094	VAL	0	0.005	0.027	8.375	0.076	0.076	0.000	0.000	0.000	0.000
98	C	1095	ARG	1	0.833	0.884	10.526	-0.012	-0.012	0.000	0.000	0.000	0.000
99	C	1096	ARG	1	0.845	0.936	13.149	-0.180	-0.180	0.000	0.000	0.000	0.000
100	C	1097	ALA	0	0.011	0.008	8.814	-0.009	-0.009	0.000	0.000	0.000	0.000
101	C	1098	ALA	0	0.015	0.013	10.249	-0.047	-0.047	0.000	0.000	0.000	0.000
102	C	1099	LEU	0	-0.027	-0.016	11.028	-0.033	-0.033	0.000	0.000	0.000	0.000
103	C	1100	ILE	0	0.010	-0.007	12.353	-0.016	-0.016	0.000	0.000	0.000	0.000
104	C	1101	ASN	0	-0.043	-0.034	7.958	0.021	0.021	0.000	0.000	0.000	0.000
105	C	1102	MET	0	-0.012	-0.003	11.424	-0.021	-0.021	0.000	0.000	0.000	0.000
106	C	1103	VAL	0	-0.047	-0.034	14.780	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	1104	PHE	0	-0.023	-0.011	12.680	0.005	0.005	0.000	0.000	0.000	0.000
108	C	1105	GLN	0	0.003	0.017	13.583	-0.023	-0.023	0.000	0.000	0.000	0.000
109	C	1106	MET	0	-0.076	-0.028	15.164	-0.013	-0.013	0.000	0.000	0.000	0.000
110	C	1107	GLY	0	0.081	0.035	18.909	0.006	0.006	0.000	0.000	0.000	0.000
111	C	1108	GLU	-1	-0.829	-0.881	20.608	0.059	0.059	0.000	0.000	0.000	0.000
112	C	1109	THR	0	-0.006	-0.021	22.225	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	1110	GLY	0	0.013	0.022	22.720	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	1111	VAL	0	0.041	0.015	18.261	-0.008	-0.008	0.000	0.000	0.000	0.000
115	C	1112	ALA	0	-0.022	0.000	21.589	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	1113	GLY	0	0.043	0.033	24.956	0.000	0.000	0.000	0.000	0.000	0.000
117	C	1114	PHE	0	0.008	0.012	23.276	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	1115	THR	0	0.004	-0.023	24.593	0.002	0.002	0.000	0.000	0.000	0.000
119	C	1116	ASN	0	0.034	0.029	26.457	0.005	0.005	0.000	0.000	0.000	0.000
120	C	1117	SER	0	0.055	0.016	21.441	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	1118	LEU	0	0.016	0.018	20.914	0.000	0.000	0.000	0.000	0.000	0.000
122	C	1119	ARG	1	1.000	0.999	23.191	0.002	0.002	0.000	0.000	0.000	0.000
123	C	1120	MET	0	-0.014	-0.001	23.528	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	1121	LEU	0	-0.004	-0.007	18.528	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	1122	GLN	0	-0.035	-0.010	21.559	0.000	0.000	0.000	0.000	0.000	0.000
126	C	1123	GLN	0	-0.052	-0.022	23.473	0.005	0.005	0.000	0.000	0.000	0.000
127	C	1124	LYS	1	0.901	0.957	20.505	-0.044	-0.044	0.000	0.000	0.000	0.000
128	C	1125	ARG	1	0.861	0.916	22.639	0.027	0.027	0.000	0.000	0.000	0.000
129	C	1126	TRP	0	0.040	0.003	18.408	-0.006	-0.006	0.000	0.000	0.000	0.000
130	C	1127	ASP	-1	-0.821	-0.905	19.802	-0.126	-0.126	0.000	0.000	0.000	0.000
131	C	1128	GLU	-1	-0.810	-0.864	21.578	-0.049	-0.049	0.000	0.000	0.000	0.000
132	C	1129	ALA	0	0.014	-0.005	20.255	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	1130	ALA	0	0.005	0.006	17.852	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	1131	VAL	0	0.018	0.000	19.195	-0.007	-0.007	0.000	0.000	0.000	0.000
135	C	1132	ASN	0	-0.059	-0.030	22.384	0.003	0.003	0.000	0.000	0.000	0.000
136	C	1133	LEU	0	0.011	-0.001	16.960	0.002	0.002	0.000	0.000	0.000	0.000
137	C	1134	ALA	0	0.022	0.016	19.626	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	1135	LYS	1	0.839	0.930	20.478	0.078	0.078	0.000	0.000	0.000	0.000
139	C	1136	SER	0	0.016	-0.005	20.557	0.010	0.010	0.000	0.000	0.000	0.000
140	C	1137	ARG	1	0.843	0.870	22.409	0.038	0.038	0.000	0.000	0.000	0.000
141	C	1138	TRP	0	0.019	0.002	13.494	-0.005	-0.005	0.000	0.000	0.000	0.000
142	C	1139	TYR	0	0.029	0.009	16.845	-0.028	-0.028	0.000	0.000	0.000	0.000
143	C	1140	ASN	0	-0.039	-0.041	18.664	-0.016	-0.016	0.000	0.000	0.000	0.000
144	C	1141	GLN	0	0.016	0.035	20.485	0.000	0.000	0.000	0.000	0.000	0.000
145	C	1142	THR	0	-0.048	-0.022	14.749	0.001	0.001	0.000	0.000	0.000	0.000
146	C	1143	PRO	0	0.072	0.042	15.063	-0.037	-0.037	0.000	0.000	0.000	0.000
147	C	1144	ASN	0	0.000	-0.022	11.863	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	1145	ARG	1	0.849	0.928	9.970	0.079	0.079	0.000	0.000	0.000	0.000
149	C	1146	ALA	0	0.028	0.026	11.014	-0.032	-0.032	0.000	0.000	0.000	0.000
150	C	1147	LYS	1	0.906	0.956	13.270	0.310	0.310	0.000	0.000	0.000	0.000
151	C	1148	ARG	1	0.863	0.944	6.436	0.859	0.859	0.000	0.000	0.000	0.000
152	C	1149	VAL	0	0.044	0.041	9.471	0.001	0.001	0.000	0.000	0.000	0.000
153	C	1150	ILE	0	-0.006	-0.007	10.556	0.058	0.058	0.000	0.000	0.000	0.000
154	C	1151	THR	0	-0.053	-0.043	10.264	0.025	0.025	0.000	0.000	0.000	0.000
155	C	1152	THR	0	-0.002	-0.007	8.183	-0.009	-0.009	0.000	0.000	0.000	0.000
156	C	1153	PHE	0	-0.003	-0.020	10.355	0.081	0.081	0.000	0.000	0.000	0.000
157	C	1154	ARG	1	0.835	0.929	13.860	0.213	0.213	0.000	0.000	0.000	0.000
158	C	1155	THR	0	-0.001	-0.016	11.444	0.047	0.047	0.000	0.000	0.000	0.000
159	C	1156	GLY	0	0.000	0.002	12.312	0.038	0.038	0.000	0.000	0.000	0.000
160	C	1157	THR	0	-0.028	-0.047	9.703	0.116	0.116	0.000	0.000	0.000	0.000
161	C	1158	TRP	0	0.024	0.008	4.355	0.127	0.238	-0.001	-0.010	-0.099	0.000
162	C	1159	ASP	-1	-0.761	-0.842	5.563	-1.112	-1.112	0.000	0.000	0.000	0.000
163	C	1160	ALA	0	-0.076	-0.033	7.127	-0.102	-0.102	0.000	0.000	0.000	0.000
164	C	1161	TYR	0	-0.098	-0.064	2.494	-1.299	-0.390	1.179	-0.807	-1.281	-0.002
165	C	1162	LYS	1	0.922	0.949	3.511	1.430	1.680	0.011	-0.083	-0.178	0.000
166	C	1163	GLY	0	0.023	0.036	4.705	0.383	0.537	-0.001	-0.015	-0.138	0.000
167	C	1	MET	0	-0.042	-0.021	3.343	-0.574	0.159	0.068	-0.308	-0.493	-0.002
168	C	2	ALA	0	0.016	0.003	5.535	0.029	0.029	0.000	0.000	0.000	0.000
169	C	3	SER	0	-0.033	-0.035	7.489	0.025	0.025	0.000	0.000	0.000	0.000
170	C	4	MET	0	-0.007	-0.002	9.364	0.017	0.017	0.000	0.000	0.000	0.000
171	C	5	GLY	0	-0.003	0.002	10.867	0.016	0.016	0.000	0.000	0.000	0.000
172	C	6	LEU	0	0.001	-0.005	12.468	0.010	0.010	0.000	0.000	0.000	0.000
173	C	7	GLN	0	0.034	0.004	12.455	0.015	0.015	0.000	0.000	0.000	0.000
174	C	8	VAL	0	0.006	0.003	14.419	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	9	MET	0	0.019	0.012	17.213	0.000	0.000	0.000	0.000	0.000	0.000
176	C	10	GLY	0	0.028	0.017	19.361	0.005	0.005	0.000	0.000	0.000	0.000
177	C	11	ILE	0	0.046	0.012	18.491	0.002	0.002	0.000	0.000	0.000	0.000
178	C	12	ALA	0	-0.028	0.005	21.491	0.002	0.002	0.000	0.000	0.000	0.000
179	C	13	LEU	0	-0.005	-0.005	23.388	0.004	0.004	0.000	0.000	0.000	0.000
180	C	14	ALA	0	0.044	0.022	24.687	0.003	0.003	0.000	0.000	0.000	0.000
181	C	15	VAL	0	-0.014	-0.005	25.160	0.003	0.003	0.000	0.000	0.000	0.000
182	C	16	LEU	0	-0.013	-0.008	27.235	0.003	0.003	0.000	0.000	0.000	0.000
183	C	17	GLY	0	0.036	0.011	29.124	0.003	0.003	0.000	0.000	0.000	0.000
184	C	18	TRP	0	-0.021	-0.026	30.170	0.001	0.001	0.000	0.000	0.000	0.000
185	C	19	LEU	0	-0.005	-0.011	30.604	0.002	0.002	0.000	0.000	0.000	0.000
186	C	20	ALA	0	0.007	0.013	33.391	0.002	0.002	0.000	0.000	0.000	0.000
187	C	21	VAL	0	0.032	0.008	34.305	0.002	0.002	0.000	0.000	0.000	0.000
188	C	22	MET	0	-0.021	-0.003	34.029	0.002	0.002	0.000	0.000	0.000	0.000
189	C	23	LEU	0	-0.017	0.000	37.742	0.001	0.001	0.000	0.000	0.000	0.000
190	C	24	CYS	0	-0.076	-0.034	39.226	0.002	0.002	0.000	0.000	0.000	0.000
191	C	25	CYS	0	-0.029	0.008	40.652	0.002	0.002	0.000	0.000	0.000	0.000
192	C	26	ALA	0	0.013	0.006	42.204	0.001	0.001	0.000	0.000	0.000	0.000
193	C	27	LEU	0	-0.003	0.006	42.801	0.000	0.000	0.000	0.000	0.000	0.000
194	C	28	PRO	0	0.009	-0.002	45.746	0.001	0.001	0.000	0.000	0.000	0.000
195	C	29	MET	0	-0.018	-0.023	46.767	0.001	0.001	0.000	0.000	0.000	0.000
196	C	30	TRP	0	0.003	0.004	43.460	0.001	0.001	0.000	0.000	0.000	0.000
197	C	31	ARG	1	0.851	0.918	48.292	0.008	0.008	0.000	0.000	0.000	0.000
198	C	32	VAL	0	-0.010	0.002	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	33	THR	0	0.036	0.017	54.406	0.001	0.001	0.000	0.000	0.000	0.000
200	C	34	ALA	0	0.049	0.026	58.176	0.000	0.000	0.000	0.000	0.000	0.000
201	C	35	PHE	0	0.000	0.008	59.988	0.001	0.001	0.000	0.000	0.000	0.000
202	C	36	ILE	0	0.042	0.008	62.514	0.000	0.000	0.000	0.000	0.000	0.000
203	C	37	GLY	0	0.024	0.017	65.597	0.000	0.000	0.000	0.000	0.000	0.000
204	C	38	SER	0	-0.003	-0.025	68.811	0.000	0.000	0.000	0.000	0.000	0.000
205	C	39	ASN	0	0.001	0.006	70.734	0.000	0.000	0.000	0.000	0.000	0.000
206	C	40	ILE	0	-0.047	-0.005	66.546	0.000	0.000	0.000	0.000	0.000	0.000
207	C	41	VAL	0	0.018	0.007	69.864	0.000	0.000	0.000	0.000	0.000	0.000
208	C	42	THR	0	-0.051	-0.029	69.315	0.000	0.000	0.000	0.000	0.000	0.000
209	C	43	SER	0	0.016	0.020	66.225	0.000	0.000	0.000	0.000	0.000	0.000
210	C	44	GLN	0	-0.029	-0.031	62.539	0.000	0.000	0.000	0.000	0.000	0.000
211	C	45	THR	0	-0.040	-0.022	57.002	0.000	0.000	0.000	0.000	0.000	0.000
212	C	46	ILE	0	-0.026	0.000	57.221	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	47	TRP	0	0.017	0.009	50.607	0.000	0.000	0.000	0.000	0.000	0.000
214	C	48	GLU	-1	-0.766	-0.868	53.258	-0.008	-0.008	0.000	0.000	0.000	0.000
215	C	49	GLY	0	0.014	0.017	49.347	0.000	0.000	0.000	0.000	0.000	0.000
216	C	50	LEU	0	0.027	0.036	44.554	0.001	0.001	0.000	0.000	0.000	0.000
217	C	51	TRP	0	0.022	-0.021	44.847	0.001	0.001	0.000	0.000	0.000	0.000
218	C	52	MET	0	0.003	-0.002	49.323	0.000	0.000	0.000	0.000	0.000	0.000
219	C	53	ASN	0	-0.009	0.005	52.196	0.000	0.000	0.000	0.000	0.000	0.000
220	C	54	CYS	0	-0.037	-0.020	53.343	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	55	VAL	0	0.020	0.012	55.519	0.001	0.001	0.000	0.000	0.000	0.000
222	C	56	VAL	0	0.021	0.011	56.654	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	57	GLN	0	0.060	0.026	59.633	0.001	0.001	0.000	0.000	0.000	0.000
224	C	58	SER	0	0.005	0.018	63.145	0.000	0.000	0.000	0.000	0.000	0.000
225	C	59	THR	0	-0.005	-0.020	63.840	0.000	0.000	0.000	0.000	0.000	0.000
226	C	60	GLY	0	0.021	0.012	62.487	0.000	0.000	0.000	0.000	0.000	0.000
227	C	61	GLN	0	-0.034	-0.013	55.650	0.000	0.000	0.000	0.000	0.000	0.000
228	C	62	MET	0	-0.012	-0.004	51.538	0.001	0.001	0.000	0.000	0.000	0.000
229	C	63	GLN	0	-0.006	0.006	57.513	0.000	0.000	0.000	0.000	0.000	0.000
230	C	65	LYS	1	0.898	0.941	56.392	0.011	0.011	0.000	0.000	0.000	0.000
231	C	66	VAL	0	0.052	0.028	52.723	0.000	0.000	0.000	0.000	0.000	0.000
232	C	67	TYR	0	-0.062	-0.028	52.016	0.001	0.001	0.000	0.000	0.000	0.000
233	C	68	ASP	-1	-0.865	-0.944	56.283	-0.011	-0.011	0.000	0.000	0.000	0.000
234	C	69	SER	0	-0.032	-0.017	58.488	0.001	0.001	0.000	0.000	0.000	0.000
235	C	70	LEU	0	-0.021	-0.002	54.984	0.000	0.000	0.000	0.000	0.000	0.000
236	C	71	LEU	0	0.027	-0.008	58.416	0.000	0.000	0.000	0.000	0.000	0.000
237	C	72	ALA	0	-0.008	0.016	60.933	0.001	0.001	0.000	0.000	0.000	0.000
238	C	73	LEU	0	-0.022	-0.007	55.490	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	74	PRO	0	0.020	0.013	54.328	0.001	0.001	0.000	0.000	0.000	0.000
240	C	75	GLN	0	0.031	0.001	54.239	0.000	0.000	0.000	0.000	0.000	0.000
241	C	76	ASP	-1	-0.829	-0.928	51.252	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	77	LEU	0	-0.008	-0.016	49.516	0.000	0.000	0.000	0.000	0.000	0.000
243	C	78	GLN	0	0.017	0.021	49.332	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	79	ALA	0	-0.004	0.001	48.297	0.000	0.000	0.000	0.000	0.000	0.000
245	C	80	ALA	0	0.020	0.002	45.504	0.000	0.000	0.000	0.000	0.000	0.000
246	C	81	ARG	1	0.840	0.927	44.458	0.010	0.010	0.000	0.000	0.000	0.000
247	C	82	ALA	0	0.020	0.019	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	83	LEU	0	-0.009	-0.003	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	84	VAL	0	0.050	0.016	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	85	ILE	0	0.014	0.008	39.216	-0.002	-0.002	0.000	0.000	0.000	0.000
251	C	86	ILE	0	-0.009	-0.008	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	87	SER	0	-0.031	-0.021	35.523	-0.002	-0.002	0.000	0.000	0.000	0.000
253	C	88	ILE	0	0.012	-0.002	34.521	-0.002	-0.002	0.000	0.000	0.000	0.000
254	C	89	ILE	0	0.017	0.010	34.357	-0.003	-0.003	0.000	0.000	0.000	0.000
255	C	90	VAL	0	-0.010	-0.006	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
256	C	91	ALA	0	0.039	0.002	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	92	ALA	0	-0.007	0.007	29.414	-0.005	-0.005	0.000	0.000	0.000	0.000
258	C	93	LEU	0	-0.007	-0.003	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
259	C	94	GLY	0	0.043	0.024	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
260	C	95	VAL	0	0.003	-0.002	24.920	-0.007	-0.007	0.000	0.000	0.000	0.000
261	C	96	LEU	0	0.006	0.003	25.118	-0.010	-0.010	0.000	0.000	0.000	0.000
262	C	97	LEU	0	-0.032	-0.020	23.029	-0.009	-0.009	0.000	0.000	0.000	0.000
263	C	98	SER	0	-0.026	-0.025	20.859	-0.006	-0.006	0.000	0.000	0.000	0.000
264	C	99	VAL	0	-0.080	-0.035	20.845	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	100	VAL	0	-0.066	-0.029	21.960	-0.015	-0.015	0.000	0.000	0.000	0.000
266	C	101	GLY	0	0.076	0.050	19.177	0.009	0.009	0.000	0.000	0.000	0.000
267	C	102	GLY	0	-0.044	-0.027	17.704	-0.013	-0.013	0.000	0.000	0.000	0.000
268	C	103	LYS	1	0.932	0.968	14.935	0.177	0.177	0.000	0.000	0.000	0.000
269	C	104	CYS	0	0.015	-0.008	16.073	-0.022	-0.022	0.000	0.000	0.000	0.000
270	C	105	THR	0	-0.018	-0.018	17.350	0.003	0.003	0.000	0.000	0.000	0.000
271	C	106	ASN	0	0.038	0.025	13.949	-0.037	-0.037	0.000	0.000	0.000	0.000
272	C	107	CYS	0	-0.043	-0.030	11.269	-0.034	-0.034	0.000	0.000	0.000	0.000
273	C	108	LEU	0	-0.006	0.008	8.080	-0.188	-0.188	0.000	0.000	0.000	0.000
274	C	109	GLU	-1	-0.893	-0.944	9.468	-0.164	-0.164	0.000	0.000	0.000	0.000
275	C	110	ASP	-1	-0.796	-0.893	12.141	-0.112	-0.112	0.000	0.000	0.000	0.000
276	C	111	GLU	-1	-0.826	-0.872	6.226	-1.327	-1.327	0.000	0.000	0.000	0.000
277	C	112	SER	0	-0.036	-0.010	8.307	0.090	0.090	0.000	0.000	0.000	0.000
278	C	113	ALA	0	0.028	0.014	9.899	0.110	0.110	0.000	0.000	0.000	0.000
279	C	114	LYS	1	0.780	0.869	13.677	0.082	0.082	0.000	0.000	0.000	0.000
280	C	115	ALA	0	0.083	0.054	12.467	-0.002	-0.002	0.000	0.000	0.000	0.000
281	C	116	LYS	1	0.972	0.972	14.628	-0.072	-0.072	0.000	0.000	0.000	0.000
282	C	117	THR	0	0.012	0.008	17.762	0.008	0.008	0.000	0.000	0.000	0.000
283	C	118	MET	0	0.036	0.027	16.388	0.000	0.000	0.000	0.000	0.000	0.000
284	C	119	ILE	0	0.009	0.014	17.216	0.004	0.004	0.000	0.000	0.000	0.000
285	C	120	VAL	0	-0.019	-0.007	20.517	0.001	0.001	0.000	0.000	0.000	0.000
286	C	121	ALA	0	0.029	0.009	22.111	0.001	0.001	0.000	0.000	0.000	0.000
287	C	122	GLY	0	0.013	0.011	22.594	-0.001	-0.001	0.000	0.000	0.000	0.000
288	C	123	VAL	0	0.016	-0.003	23.795	0.001	0.001	0.000	0.000	0.000	0.000
289	C	124	VAL	0	-0.033	-0.004	26.645	0.000	0.000	0.000	0.000	0.000	0.000
290	C	125	PHE	0	0.016	-0.004	23.635	0.000	0.000	0.000	0.000	0.000	0.000
291	C	126	LEU	0	-0.021	-0.003	25.976	0.000	0.000	0.000	0.000	0.000	0.000
292	C	127	LEU	0	-0.003	-0.001	29.444	0.001	0.001	0.000	0.000	0.000	0.000
293	C	128	ALA	0	0.010	0.008	31.504	0.000	0.000	0.000	0.000	0.000	0.000
294	C	129	GLY	0	0.053	0.028	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	130	LEU	0	0.019	0.002	33.203	0.000	0.000	0.000	0.000	0.000	0.000
296	C	131	MET	0	-0.054	-0.032	35.466	0.000	0.000	0.000	0.000	0.000	0.000
297	C	132	VAL	0	-0.027	0.004	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	133	ILE	0	0.023	0.007	35.127	0.000	0.000	0.000	0.000	0.000	0.000
299	C	134	VAL	0	0.015	0.022	39.014	0.000	0.000	0.000	0.000	0.000	0.000
300	C	135	PRO	0	0.008	0.018	41.061	0.000	0.000	0.000	0.000	0.000	0.000
301	C	136	VAL	0	0.026	0.031	40.774	0.000	0.000	0.000	0.000	0.000	0.000
302	C	137	SER	0	0.005	-0.005	41.574	0.000	0.000	0.000	0.000	0.000	0.000
303	C	138	TRP	0	-0.031	-0.006	44.218	0.000	0.000	0.000	0.000	0.000	0.000
304	C	139	THR	0	-0.041	-0.050	46.535	0.000	0.000	0.000	0.000	0.000	0.000
305	C	140	ALA	0	0.033	0.019	46.509	0.000	0.000	0.000	0.000	0.000	0.000
306	C	141	HIS	0	-0.005	0.004	48.356	0.000	0.000	0.000	0.000	0.000	0.000
307	C	142	ASN	0	-0.045	-0.037	50.142	0.001	0.001	0.000	0.000	0.000	0.000
308	C	143	ILE	0	-0.064	-0.018	50.390	0.000	0.000	0.000	0.000	0.000	0.000
309	C	144	ILE	0	0.019	0.001	48.744	0.000	0.000	0.000	0.000	0.000	0.000
310	C	145	GLN	0	0.000	-0.004	53.161	0.001	0.001	0.000	0.000	0.000	0.000
311	C	146	ASP	-1	-0.830	-0.923	55.727	-0.004	-0.004	0.000	0.000	0.000	0.000
312	C	147	PHE	0	-0.001	-0.009	56.624	0.000	0.000	0.000	0.000	0.000	0.000
313	C	148	TYR	0	0.004	-0.004	54.763	0.000	0.000	0.000	0.000	0.000	0.000
314	C	149	ASN	0	0.011	0.025	59.762	0.001	0.001	0.000	0.000	0.000	0.000
315	C	150	PRO	0	0.007	-0.002	61.705	0.000	0.000	0.000	0.000	0.000	0.000
316	C	151	LEU	0	-0.043	-0.025	64.860	0.000	0.000	0.000	0.000	0.000	0.000
317	C	152	VAL	0	-0.029	0.005	61.407	0.000	0.000	0.000	0.000	0.000	0.000
318	C	153	ALA	0	0.048	0.025	64.318	0.000	0.000	0.000	0.000	0.000	0.000
319	C	154	SER	0	0.010	-0.004	64.563	0.000	0.000	0.000	0.000	0.000	0.000
320	C	155	GLY	0	0.002	-0.002	64.043	0.000	0.000	0.000	0.000	0.000	0.000
321	C	156	GLN	0	-0.049	-0.032	63.091	0.000	0.000	0.000	0.000	0.000	0.000
322	C	157	LYS	1	0.787	0.914	59.264	0.003	0.003	0.000	0.000	0.000	0.000
323	C	158	ARG	1	0.866	0.931	56.115	0.006	0.006	0.000	0.000	0.000	0.000
324	C	159	GLU	-1	-0.923	-0.959	53.475	-0.008	-0.008	0.000	0.000	0.000	0.000
325	C	160	MET	0	0.005	0.002	47.189	0.000	0.000	0.000	0.000	0.000	0.000
326	C	161	GLY	0	0.048	0.017	48.952	0.000	0.000	0.000	0.000	0.000	0.000
327	C	162	ALA	0	0.015	-0.009	45.406	0.000	0.000	0.000	0.000	0.000	0.000
328	C	163	SER	0	-0.039	-0.037	43.166	0.000	0.000	0.000	0.000	0.000	0.000
329	C	164	LEU	0	0.064	0.044	42.457	0.000	0.000	0.000	0.000	0.000	0.000
330	C	165	TYR	0	0.013	0.006	41.825	0.001	0.001	0.000	0.000	0.000	0.000
331	C	166	VAL	0	-0.038	-0.010	38.264	0.000	0.000	0.000	0.000	0.000	0.000
332	C	167	GLY	0	0.071	0.025	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
333	C	168	TRP	0	-0.035	-0.021	37.571	0.000	0.000	0.000	0.000	0.000	0.000
334	C	169	ALA	0	-0.014	0.001	35.565	0.001	0.001	0.000	0.000	0.000	0.000
335	C	170	ALA	0	-0.015	-0.008	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
336	C	171	SER	0	-0.022	-0.030	32.613	0.000	0.000	0.000	0.000	0.000	0.000
337	C	172	GLY	0	0.031	0.020	32.428	0.002	0.002	0.000	0.000	0.000	0.000
338	C	173	LEU	0	-0.034	-0.016	28.929	0.002	0.002	0.000	0.000	0.000	0.000
339	C	174	LEU	0	0.005	0.012	27.931	-0.002	-0.002	0.000	0.000	0.000	0.000
340	C	175	LEU	0	-0.034	-0.007	28.055	0.001	0.001	0.000	0.000	0.000	0.000
341	C	176	LEU	0	-0.019	-0.005	24.804	0.003	0.003	0.000	0.000	0.000	0.000
342	C	177	GLY	0	0.012	-0.003	24.000	0.002	0.002	0.000	0.000	0.000	0.000
343	C	178	GLY	0	0.028	0.011	22.907	-0.002	-0.002	0.000	0.000	0.000	0.000
344	C	179	GLY	0	0.043	0.016	22.970	0.005	0.005	0.000	0.000	0.000	0.000
345	C	180	LEU	0	-0.016	-0.020	19.763	0.009	0.009	0.000	0.000	0.000	0.000
346	C	181	LEU	0	-0.038	-0.002	18.310	0.000	0.000	0.000	0.000	0.000	0.000
347	C	182	CYS	0	-0.074	-0.033	18.227	0.008	0.008	0.000	0.000	0.000	0.000
348	C	183	CYS	0	-0.077	-0.022	19.011	0.016	0.016	0.000	0.000	0.000	0.000
349	C	184	SER	0	-0.037	-0.016	13.380	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:998:GLY)