FMO DATABASE

FMODB ID: G6RG1

Calculation Name: 3KG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6DNE5

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4124956.152536
FMO2-HF: Nuclear repulsion	4013265.30835
FMO2-HF: Total energy	-111690.844186
FMO2-MP2: Total energy	-112019.417858

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:938:VAL)

Summations of interaction energy for fragment #1(A:938:VAL)

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.
-6.072	-1.777	5.922	-3.351	-6.865	-0.034

Interaction energy analysis for fragmet #1(A:938:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.025

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	940	ARG	1	0.959	0.980	3.061	-1.540	0.814	0.136	-1.164	-1.325	-0.003
4	A	941	LEU	0	0.020	0.025	4.977	0.157	0.296	-0.001	-0.005	-0.133	0.000
5	A	942	LEU	0	0.001	0.002	5.925	0.076	0.076	0.000	0.000	0.000	0.000
6	A	943	GLY	0	0.005	0.016	2.213	0.311	-0.061	2.144	-0.909	-0.864	0.000
7	A	944	ASN	0	-0.050	-0.036	2.531	-3.543	-1.641	3.622	-1.280	-4.244	-0.031
8	A	945	LYS	1	0.979	0.999	3.570	-1.131	-1.016	0.022	0.019	-0.155	0.000
9	A	946	LEU	0	-0.031	-0.013	6.643	0.094	0.094	0.000	0.000	0.000	0.000
10	A	947	GLU	-1	-0.921	-0.958	9.876	0.558	0.558	0.000	0.000	0.000	0.000
11	A	948	LEU	0	-0.053	-0.031	13.042	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	949	ALA	0	0.006	-0.006	16.200	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	950	SER	0	-0.064	-0.036	18.893	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	951	THR	0	-0.011	-0.042	19.389	0.000	0.000	0.000	0.000	0.000	0.000
15	A	952	GLY	0	0.041	0.032	18.531	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	953	GLN	0	0.016	0.050	16.831	0.007	0.007	0.000	0.000	0.000	0.000
17	A	954	THR	0	-0.030	-0.016	10.791	0.071	0.071	0.000	0.000	0.000	0.000
18	A	955	ILE	0	0.001	0.008	9.610	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	956	TYR	0	0.033	0.007	6.540	0.183	0.183	0.000	0.000	0.000	0.000
20	A	957	HIS	0	-0.007	-0.005	6.358	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	958	GLN	0	0.009	-0.024	4.729	-0.449	-0.292	-0.001	-0.012	-0.144	0.000
22	A	959	ASP	-1	-0.865	-0.916	5.940	-0.380	-0.380	0.000	0.000	0.000	0.000
23	A	960	ILE	0	-0.031	0.005	7.662	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	961	ASN	0	0.065	-0.009	9.804	0.016	0.016	0.000	0.000	0.000	0.000
25	A	962	LEU	0	0.029	0.010	11.757	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	963	ASN	0	-0.071	-0.021	10.979	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	964	ASN	0	-0.007	-0.026	6.448	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	965	HIS	0	-0.037	-0.023	6.687	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	966	PRO	0	0.002	0.004	11.000	0.074	0.074	0.000	0.000	0.000	0.000
30	A	967	TRP	0	0.031	-0.005	11.115	0.080	0.080	0.000	0.000	0.000	0.000
31	A	968	ILE	0	0.021	0.017	12.653	0.037	0.037	0.000	0.000	0.000	0.000
32	A	969	GLY	0	-0.018	-0.007	16.366	0.027	0.027	0.000	0.000	0.000	0.000
33	A	970	ASP	-1	-0.851	-0.917	18.794	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	971	HIS	0	-0.055	-0.030	19.494	0.027	0.027	0.000	0.000	0.000	0.000
35	A	972	ARG	1	0.880	0.942	21.262	0.149	0.149	0.000	0.000	0.000	0.000
36	A	973	VAL	0	0.037	0.024	23.836	0.010	0.010	0.000	0.000	0.000	0.000
37	A	974	TYR	0	-0.015	-0.023	26.011	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	975	ASP	-1	-0.900	-0.943	26.945	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	976	THR	0	-0.028	-0.015	22.424	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	977	PRO	0	-0.045	-0.013	19.030	0.003	0.003	0.000	0.000	0.000	0.000
41	A	978	VAL	0	0.025	0.011	19.399	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	979	ILE	0	0.001	0.014	13.291	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	980	PRO	0	0.019	0.031	17.401	0.018	0.018	0.000	0.000	0.000	0.000
44	A	981	GLY	0	0.070	0.037	18.195	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	982	VAL	0	0.062	0.026	18.743	0.002	0.002	0.000	0.000	0.000	0.000
46	A	983	SER	0	0.010	-0.024	14.370	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	984	TYR	0	0.015	-0.005	13.913	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	985	ILE	0	0.040	0.033	15.592	0.023	0.023	0.000	0.000	0.000	0.000
49	A	986	ALA	0	0.014	0.015	14.421	0.025	0.025	0.000	0.000	0.000	0.000
50	A	987	MET	0	-0.057	-0.029	9.027	0.015	0.015	0.000	0.000	0.000	0.000
51	A	988	THR	0	0.047	0.010	12.327	0.059	0.059	0.000	0.000	0.000	0.000
52	A	989	LEU	0	0.003	-0.011	14.842	0.046	0.046	0.000	0.000	0.000	0.000
53	A	990	ALA	0	-0.050	-0.022	10.791	0.031	0.031	0.000	0.000	0.000	0.000
54	A	991	ALA	0	-0.064	-0.022	10.907	0.098	0.098	0.000	0.000	0.000	0.000
55	A	992	VAL	0	-0.053	-0.024	11.901	0.077	0.077	0.000	0.000	0.000	0.000
56	A	993	GLY	0	-0.017	0.013	15.024	0.020	0.020	0.000	0.000	0.000	0.000
57	A	994	VAL	0	-0.027	-0.011	16.148	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	995	PRO	0	-0.010	-0.020	19.522	0.017	0.017	0.000	0.000	0.000	0.000
59	A	996	ALA	0	-0.002	0.005	20.102	0.014	0.014	0.000	0.000	0.000	0.000
60	A	997	ALA	0	0.033	0.008	22.041	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	998	VAL	0	-0.040	-0.011	19.831	0.009	0.009	0.000	0.000	0.000	0.000
62	A	999	GLU	-1	-0.865	-0.952	23.111	0.038	0.038	0.000	0.000	0.000	0.000
63	A	1000	ASP	-1	-0.980	-0.999	24.916	0.022	0.022	0.000	0.000	0.000	0.000
64	A	1001	ILE	0	0.012	0.009	21.975	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1002	ASN	0	-0.089	-0.056	23.459	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	1003	PHE	0	0.021	0.007	20.392	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	1004	GLN	0	-0.045	-0.021	22.347	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1005	GLN	0	0.039	0.025	23.043	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1006	PRO	0	0.057	0.055	20.800	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	1007	LEU	0	-0.045	-0.016	14.025	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1008	PHE	0	0.011	-0.004	18.158	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	1009	LEU	0	-0.055	-0.037	14.605	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	1010	ALA	0	-0.018	0.000	18.853	0.004	0.004	0.000	0.000	0.000	0.000
74	A	1011	GLU	-1	-0.839	-0.913	21.054	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	1012	SER	0	-0.033	-0.013	19.491	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	1013	ASN	0	-0.012	-0.014	17.003	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	1014	THR	0	-0.051	-0.030	16.443	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	1015	THR	0	0.028	0.024	11.230	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	1016	ARG	1	0.835	0.927	12.842	0.192	0.192	0.000	0.000	0.000	0.000
80	A	1017	GLU	-1	-0.794	-0.869	10.621	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	1018	THR	0	-0.023	-0.042	9.943	0.058	0.058	0.000	0.000	0.000	0.000
82	A	1019	GLN	0	-0.016	-0.021	9.620	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	1020	LEU	0	0.000	0.016	10.598	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	1021	MET	0	-0.031	-0.010	11.925	0.052	0.052	0.000	0.000	0.000	0.000
85	A	1022	LEU	0	0.014	-0.001	14.212	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	1023	HIS	0	-0.047	-0.044	15.923	0.035	0.035	0.000	0.000	0.000	0.000
87	A	1024	THR	0	-0.022	-0.007	19.236	0.015	0.015	0.000	0.000	0.000	0.000
88	A	1025	ALA	0	0.013	0.004	20.719	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	1026	ASP	-1	-0.841	-0.917	23.152	0.079	0.079	0.000	0.000	0.000	0.000
90	A	1027	ASN	0	-0.054	-0.052	26.676	0.008	0.008	0.000	0.000	0.000	0.000
91	A	1028	VAL	0	-0.092	-0.034	29.468	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1029	GLY	0	0.026	0.024	26.238	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1030	LYS	1	0.917	0.976	24.607	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	1031	GLN	0	0.008	0.005	18.431	0.024	0.024	0.000	0.000	0.000	0.000
95	A	1032	PHE	0	0.002	0.011	21.348	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	1033	VAL	0	0.009	0.000	16.125	0.018	0.018	0.000	0.000	0.000	0.000
97	A	1034	GLU	-1	-0.878	-0.938	17.205	0.003	0.003	0.000	0.000	0.000	0.000
98	A	1035	VAL	0	-0.031	-0.014	13.525	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1036	PHE	0	0.039	0.015	14.952	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	1037	SER	0	-0.010	0.007	14.207	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	1038	ARG	1	0.880	0.949	15.246	0.145	0.145	0.000	0.000	0.000	0.000
102	A	1039	ASP	-1	-0.884	-0.948	15.475	-0.196	-0.196	0.000	0.000	0.000	0.000
103	A	1040	GLY	0	0.042	0.015	14.534	0.006	0.006	0.000	0.000	0.000	0.000
104	A	1041	ALA	0	-0.050	-0.017	15.256	0.008	0.008	0.000	0.000	0.000	0.000
105	A	1042	LYS	1	0.891	0.919	18.469	0.139	0.139	0.000	0.000	0.000	0.000
106	A	1043	GLN	0	-0.005	0.023	16.459	0.005	0.005	0.000	0.000	0.000	0.000
107	A	1044	GLU	-1	-0.905	-0.952	20.023	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	1045	GLU	-1	-0.903	-0.961	21.021	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	1046	TRP	0	-0.072	-0.026	13.535	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	1047	GLN	0	-0.023	-0.012	19.302	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1048	GLN	0	-0.001	-0.010	18.920	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1049	HIS	1	0.769	0.847	16.236	0.112	0.112	0.000	0.000	0.000	0.000
113	A	1050	ALA	0	0.023	0.003	18.029	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1051	SER	0	0.039	0.040	19.580	0.003	0.003	0.000	0.000	0.000	0.000
115	A	1052	MET	0	-0.033	-0.001	18.222	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1053	SER	0	0.014	0.012	21.696	0.011	0.011	0.000	0.000	0.000	0.000
117	A	1054	VAL	0	-0.038	-0.012	18.521	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	1055	SER	0	0.020	0.001	21.880	0.006	0.006	0.000	0.000	0.000	0.000
119	A	1056	GLU	-1	-0.873	-0.938	24.108	0.082	0.082	0.000	0.000	0.000	0.000
120	A	1057	ASN	0	-0.078	-0.049	25.950	0.010	0.010	0.000	0.000	0.000	0.000
121	A	1058	PRO	0	-0.012	0.008	24.001	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	1059	PRO	0	0.006	0.008	24.863	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	1060	PRO	0	-0.027	-0.012	27.986	0.006	0.006	0.000	0.000	0.000	0.000
124	A	1061	PRO	0	-0.023	-0.028	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1062	PRO	0	0.019	0.031	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1063	THR	0	-0.032	-0.024	31.737	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1064	LEU	0	-0.010	-0.004	35.438	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1065	SER	0	0.001	-0.014	35.016	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1066	VAL	0	-0.020	-0.005	36.296	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1067	ASP	-1	-0.857	-0.932	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1068	ILE	0	0.048	0.020	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1069	PRO	0	0.005	0.008	37.971	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1070	ALA	0	0.048	0.025	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1071	LEU	0	-0.042	-0.014	37.465	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1072	CYS	0	-0.073	-0.056	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1073	GLU	-1	-0.987	-0.984	41.000	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	1074	GLN	0	-0.086	-0.029	43.982	0.001	0.001	0.000	0.000	0.000	0.000
138	A	1075	LEU	0	-0.022	-0.005	39.013	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1076	ARG	1	0.916	0.977	42.256	0.028	0.028	0.000	0.000	0.000	0.000
140	A	1077	PRO	0	0.000	0.002	39.753	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	1078	LEU	0	-0.044	-0.029	36.635	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1079	ASP	-1	-0.872	-0.940	37.386	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	1080	THR	0	0.048	0.006	32.748	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1081	ASP	-1	-0.930	-0.946	34.257	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	1082	THR	0	-0.014	-0.015	36.245	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1083	LEU	0	-0.008	-0.005	32.647	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1084	THR	0	-0.040	-0.030	31.047	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	1085	GLU	-1	-0.939	-0.970	32.973	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	1086	ILE	0	0.035	0.032	34.235	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1087	TYR	0	-0.024	0.003	29.852	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1088	ALA	0	0.045	0.030	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1089	SER	0	-0.092	-0.065	33.088	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1090	ILE	0	-0.064	-0.027	31.075	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1091	SER	0	-0.021	-0.028	30.672	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1092	LEU	0	-0.052	-0.011	25.288	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	1093	VAL	0	0.017	-0.004	26.835	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1094	TYR	0	0.000	0.002	23.339	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	1095	GLY	0	0.028	0.001	23.416	0.007	0.007	0.000	0.000	0.000	0.000
159	A	1096	PRO	0	0.039	-0.003	22.660	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1097	MET	0	-0.094	-0.038	16.990	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	1098	LEU	0	-0.006	-0.010	18.814	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	1099	GLN	0	-0.066	-0.019	21.444	0.016	0.016	0.000	0.000	0.000	0.000
163	A	1100	ALA	0	0.017	0.005	22.261	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1101	VAL	0	-0.004	0.002	24.287	0.007	0.007	0.000	0.000	0.000	0.000
165	A	1102	ARG	1	0.848	0.941	27.872	0.058	0.058	0.000	0.000	0.000	0.000
166	A	1103	GLN	0	-0.011	-0.001	29.995	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1104	ALA	0	0.036	0.025	32.511	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1105	TRP	0	-0.010	-0.008	33.853	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1106	ILE	0	-0.024	-0.025	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1107	GLY	0	0.033	0.010	39.676	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1108	GLU	-1	-0.993	-1.001	42.253	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	1109	GLU	-1	-0.950	-0.972	42.920	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	1110	THR	0	-0.005	0.004	38.945	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1111	SER	0	-0.031	-0.021	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	1112	LEU	0	0.017	0.001	33.438	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1113	LEU	0	-0.013	0.006	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	1114	GLU	-1	-0.843	-0.934	30.159	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	1115	ILE	0	-0.030	-0.021	23.989	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	1116	GLU	-1	-0.870	-0.947	24.604	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	1117	VAL	0	-0.010	-0.010	18.741	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	1118	PRO	0	0.038	0.033	19.690	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1119	LYS	1	0.950	0.959	20.419	0.077	0.077	0.000	0.000	0.000	0.000
183	A	1120	ALA	0	-0.013	-0.002	20.356	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	1121	LEU	0	0.004	0.000	14.664	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	1122	ALA	0	0.009	0.003	15.678	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	1123	PHE	0	-0.036	-0.019	12.612	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	1124	GLN	0	-0.051	-0.034	11.336	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	1125	LEU	0	-0.019	0.005	10.712	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	1126	ALA	0	-0.041	-0.032	8.709	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	1127	GLY	0	-0.028	-0.018	10.155	0.090	0.090	0.000	0.000	0.000	0.000
191	A	1128	GLU	-1	-0.828	-0.909	10.795	-0.246	-0.246	0.000	0.000	0.000	0.000
192	A	1129	PRO	0	-0.004	0.003	12.905	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	1130	ILE	0	0.046	0.018	15.582	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	1131	HIS	0	0.057	0.037	11.979	0.035	0.035	0.000	0.000	0.000	0.000
195	A	1132	PRO	0	0.005	-0.014	12.805	0.027	0.027	0.000	0.000	0.000	0.000
196	A	1133	VAL	0	-0.001	0.013	15.912	0.022	0.022	0.000	0.000	0.000	0.000
197	A	1134	LEU	0	0.013	0.006	18.101	0.014	0.014	0.000	0.000	0.000	0.000
198	A	1135	ILE	0	0.039	0.012	18.076	0.015	0.015	0.000	0.000	0.000	0.000
199	A	1136	ASP	-1	-0.840	-0.918	20.052	-0.098	-0.098	0.000	0.000	0.000	0.000
200	A	1137	ALA	0	0.016	0.001	21.797	0.009	0.009	0.000	0.000	0.000	0.000
201	A	1138	CYS	0	-0.054	-0.017	23.672	0.010	0.010	0.000	0.000	0.000	0.000
202	A	1139	THR	0	-0.079	-0.036	24.776	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1140	ARG	1	0.786	0.895	22.548	0.105	0.105	0.000	0.000	0.000	0.000
204	A	1141	LEU	0	-0.023	-0.002	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1142	THR	0	0.034	0.021	32.374	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1143	PRO	0	0.028	0.009	35.164	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	1144	ASP	-1	-0.715	-0.833	38.271	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	1145	LEU	0	-0.023	-0.020	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1146	PHE	0	-0.017	-0.020	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1147	ASP	-1	-0.915	-0.942	39.928	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	1148	PHE	0	-0.086	-0.031	33.277	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1149	SER	0	-0.053	-0.046	37.777	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1150	SER	0	0.045	0.035	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1151	ASP	-1	-0.845	-0.937	38.823	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	1152	SER	0	-0.072	-0.043	39.227	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1153	GLY	0	0.030	0.020	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1154	VAL	0	-0.116	-0.055	34.080	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	1155	PHE	0	0.070	0.035	25.936	0.002	0.002	0.000	0.000	0.000	0.000
219	A	1156	TRP	0	-0.007	-0.011	30.816	0.005	0.005	0.000	0.000	0.000	0.000
220	A	1157	ALA	0	0.017	0.010	26.617	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	1158	PRO	0	0.008	0.007	24.183	0.007	0.007	0.000	0.000	0.000	0.000
222	A	1159	TRP	0	-0.042	-0.019	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1160	ARG	1	0.910	0.947	26.368	0.014	0.014	0.000	0.000	0.000	0.000
224	A	1161	VAL	0	0.015	0.024	24.819	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	1162	LYS	1	0.919	0.976	26.853	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	1163	GLU	-1	-0.886	-0.961	26.927	0.036	0.036	0.000	0.000	0.000	0.000
227	A	1164	MET	0	-0.039	0.007	21.991	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	1165	THR	0	0.009	0.013	24.183	0.010	0.010	0.000	0.000	0.000	0.000
229	A	1166	LEU	0	0.009	-0.004	19.681	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	1167	SER	0	0.020	0.000	22.916	0.017	0.017	0.000	0.000	0.000	0.000
231	A	1168	HIS	0	-0.050	-0.043	21.809	0.017	0.017	0.000	0.000	0.000	0.000
232	A	1169	PRO	0	0.005	-0.006	18.367	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	1170	THR	0	-0.011	0.017	19.889	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	1171	PRO	0	-0.008	0.011	21.180	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1172	SER	0	-0.037	-0.036	22.655	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	1173	ARG	1	0.889	0.948	23.683	0.027	0.027	0.000	0.000	0.000	0.000
237	A	1174	PHE	0	-0.021	-0.006	22.556	0.009	0.009	0.000	0.000	0.000	0.000
238	A	1175	TYR	0	0.012	0.002	27.676	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	1176	ALA	0	-0.015	-0.001	27.925	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1177	TYR	0	-0.005	-0.012	29.779	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1178	VAL	0	0.005	0.024	32.480	0.001	0.001	0.000	0.000	0.000	0.000
242	A	1179	GLU	-1	-0.883	-0.964	34.793	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	1180	GLU	-1	-0.895	-0.953	36.513	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	1181	PRO	0	-0.006	0.007	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1182	SER	0	-0.068	-0.045	36.104	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1183	ARG	1	0.985	0.990	37.404	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1184	VAL	0	0.024	0.003	37.764	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1185	ASN	0	-0.063	-0.026	38.798	0.002	0.002	0.000	0.000	0.000	0.000
249	A	1186	GLU	-1	-0.887	-0.955	40.262	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	1187	GLN	0	-0.041	-0.023	41.935	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	1188	LEU	0	-0.045	-0.035	37.062	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1189	GLN	0	-0.027	0.001	37.057	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1190	THR	0	-0.048	-0.024	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	1191	ARG	1	0.902	0.965	34.370	0.031	0.031	0.000	0.000	0.000	0.000
255	A	1192	SER	0	-0.077	-0.036	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1193	TYR	0	0.025	-0.010	29.692	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1194	ASP	-1	-0.825	-0.886	31.587	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	1195	ILE	0	-0.008	-0.009	27.466	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	1196	GLN	0	-0.031	-0.017	29.570	0.007	0.007	0.000	0.000	0.000	0.000
260	A	1197	LEU	0	-0.006	-0.004	23.896	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	1198	LEU	0	-0.003	-0.009	28.325	0.008	0.008	0.000	0.000	0.000	0.000
262	A	1199	ASP	-1	-0.806	-0.928	28.515	0.004	0.004	0.000	0.000	0.000	0.000
263	A	1200	GLU	-1	-0.917	-0.981	29.461	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	1201	THR	0	-0.053	-0.024	31.327	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1202	GLY	0	0.049	0.031	33.082	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1203	GLN	0	-0.051	-0.005	31.297	0.002	0.002	0.000	0.000	0.000	0.000
267	A	1204	ALA	0	-0.007	0.005	31.027	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	1205	PHE	0	-0.018	-0.017	23.518	0.005	0.005	0.000	0.000	0.000	0.000
269	A	1206	GLY	0	0.024	-0.002	25.746	0.008	0.008	0.000	0.000	0.000	0.000
270	A	1207	ARG	1	0.899	0.980	26.650	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	1208	ILE	0	-0.016	-0.001	24.200	0.003	0.003	0.000	0.000	0.000	0.000
272	A	1209	ASN	0	0.026	0.010	27.446	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	1210	GLY	0	0.041	0.000	29.474	0.001	0.001	0.000	0.000	0.000	0.000
274	A	1211	PHE	0	-0.011	-0.008	24.631	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	1212	THR	0	-0.044	-0.030	29.002	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1213	VAL	0	0.021	0.022	28.639	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	1214	LYS	1	0.955	0.950	30.345	0.038	0.038	0.000	0.000	0.000	0.000
278	A	1215	ARG	1	0.919	0.979	31.238	0.036	0.036	0.000	0.000	0.000	0.000
279	A	1216	ALA	0	-0.013	-0.004	29.688	0.002	0.002	0.000	0.000	0.000	0.000
280	A	1217	PRO	0	0.045	0.022	31.270	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	1218	SER	0	0.033	0.027	30.382	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	1219	GLN	0	-0.023	-0.016	30.300	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1220	LEU	0	-0.027	-0.018	31.485	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1221	PHE	0	0.011	0.001	24.340	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1222	LEU	0	0.007	0.010	24.515	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	1223	LYS	1	0.931	0.978	26.788	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:938:VAL)