FMO DATABASE

FMODB ID: GNMG1

Calculation Name: 2QOM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QOM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BSW5

Base Structure: X-ray

Registration Date: 2023-06-21

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3452365.512649
FMO2-HF: Nuclear repulsion	3349135.225444
FMO2-HF: Total energy	-103230.287205
FMO2-MP2: Total energy	-103533.204118

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:1024:ASN)

Summations of interaction energy for fragment #1(A:1024:ASN)

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.
-77.198	-63.097	18.56	-14.501	-18.16	-0.026

Interaction energy analysis for fragmet #1(A:1024:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	1026	ASN	0	0.028	0.004	3.782	0.929	2.582	-0.008	-0.584	-1.062	0.003
4	A	1027	LYS	1	0.830	0.925	2.106	-30.623	-26.645	7.293	-5.059	-6.212	0.053
5	A	1028	ARG	1	0.830	0.919	3.280	0.734	1.501	0.011	-0.231	-0.546	0.001
6	A	1029	MET	0	-0.043	-0.012	5.173	-0.517	-0.376	-0.001	-0.010	-0.130	0.000
7	A	1030	GLY	0	0.002	-0.005	7.305	0.431	0.431	0.000	0.000	0.000	0.000
8	A	1031	ASP	-1	-0.864	-0.938	8.657	-0.633	-0.633	0.000	0.000	0.000	0.000
9	A	1032	LEU	0	-0.036	-0.032	9.696	0.080	0.080	0.000	0.000	0.000	0.000
10	A	1033	ARG	1	0.915	0.968	10.310	1.519	1.519	0.000	0.000	0.000	0.000
11	A	1034	ASP	-1	-0.818	-0.899	14.988	-0.328	-0.328	0.000	0.000	0.000	0.000
12	A	1035	ILE	0	-0.097	-0.043	14.859	0.131	0.131	0.000	0.000	0.000	0.000
13	A	1036	ASN	0	0.034	0.021	18.609	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	1037	GLY	0	-0.022	-0.009	21.427	0.050	0.050	0.000	0.000	0.000	0.000
15	A	1038	GLU	-1	-0.835	-0.927	20.404	-0.398	-0.398	0.000	0.000	0.000	0.000
16	A	1039	ALA	0	-0.108	-0.050	20.013	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	1040	GLY	0	0.070	0.034	17.097	0.008	0.008	0.000	0.000	0.000	0.000
18	A	1041	ALA	0	-0.030	-0.006	16.697	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	1042	TRP	0	-0.013	-0.018	9.276	0.106	0.106	0.000	0.000	0.000	0.000
20	A	1043	ALA	0	0.012	-0.007	13.159	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	1044	ARG	1	0.860	0.959	4.141	-5.524	-5.408	-0.001	-0.009	-0.107	0.000
22	A	1045	ILE	0	-0.032	-0.010	10.702	-0.290	-0.290	0.000	0.000	0.000	0.000
23	A	1046	MET	0	-0.020	-0.012	7.004	0.923	0.923	0.000	0.000	0.000	0.000
24	A	1047	SER	0	-0.012	0.010	10.369	-0.480	-0.480	0.000	0.000	0.000	0.000
25	A	1048	GLY	0	0.048	0.015	12.297	0.481	0.481	0.000	0.000	0.000	0.000
26	A	1049	THR	0	-0.055	-0.031	13.612	-0.333	-0.333	0.000	0.000	0.000	0.000
27	A	1050	GLY	0	0.041	0.036	15.292	0.198	0.198	0.000	0.000	0.000	0.000
28	A	1051	SER	0	-0.025	-0.016	16.220	-0.157	-0.157	0.000	0.000	0.000	0.000
29	A	1052	ALA	0	-0.003	-0.003	18.848	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	1053	SER	0	-0.031	-0.014	20.407	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	1054	GLY	0	-0.074	-0.053	24.036	0.009	0.009	0.000	0.000	0.000	0.000
32	A	1055	GLY	0	0.116	0.063	26.297	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	1056	PHE	0	-0.089	-0.044	17.971	0.014	0.014	0.000	0.000	0.000	0.000
34	A	1057	SER	0	0.022	0.012	20.282	0.046	0.046	0.000	0.000	0.000	0.000
35	A	1058	ASP	-1	-0.796	-0.890	15.778	1.183	1.183	0.000	0.000	0.000	0.000
36	A	1059	ASN	0	0.021	-0.002	16.891	0.058	0.058	0.000	0.000	0.000	0.000
37	A	1060	TYR	0	-0.003	0.005	9.770	-0.245	-0.245	0.000	0.000	0.000	0.000
38	A	1061	THR	0	0.017	0.006	14.457	0.226	0.226	0.000	0.000	0.000	0.000
39	A	1062	HIS	0	-0.064	-0.041	9.064	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1063	VAL	0	0.041	0.020	11.963	0.286	0.286	0.000	0.000	0.000	0.000
41	A	1064	GLN	0	-0.017	-0.024	8.177	0.468	0.468	0.000	0.000	0.000	0.000
42	A	1065	VAL	0	0.036	0.017	12.507	0.057	0.057	0.000	0.000	0.000	0.000
43	A	1066	GLY	0	0.021	0.010	13.037	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	1067	VAL	0	-0.030	-0.006	14.079	0.058	0.058	0.000	0.000	0.000	0.000
45	A	1068	ASP	-1	-0.844	-0.898	13.874	-0.569	-0.569	0.000	0.000	0.000	0.000
46	A	1069	LYS	1	0.862	0.914	16.108	0.364	0.364	0.000	0.000	0.000	0.000
47	A	1070	LYS	1	0.914	0.977	16.590	0.437	0.437	0.000	0.000	0.000	0.000
48	A	1071	HIS	1	0.818	0.910	17.882	0.755	0.755	0.000	0.000	0.000	0.000
49	A	1072	GLU	-1	-0.778	-0.881	19.153	-0.531	-0.531	0.000	0.000	0.000	0.000
50	A	1073	LEU	0	-0.050	-0.043	21.301	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	1074	ASP	-1	-0.924	-0.968	22.153	-0.616	-0.616	0.000	0.000	0.000	0.000
52	A	1075	GLY	0	0.069	0.020	19.810	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	1076	LEU	0	-0.152	-0.056	17.859	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	1077	ASP	-1	-0.810	-0.888	16.128	-0.646	-0.646	0.000	0.000	0.000	0.000
55	A	1078	LEU	0	-0.072	-0.042	13.522	-0.212	-0.212	0.000	0.000	0.000	0.000
56	A	1079	PHE	0	0.041	0.011	12.061	0.210	0.210	0.000	0.000	0.000	0.000
57	A	1080	THR	0	-0.002	-0.044	12.882	-0.219	-0.219	0.000	0.000	0.000	0.000
58	A	1081	GLY	0	-0.008	0.019	12.654	0.187	0.187	0.000	0.000	0.000	0.000
59	A	1082	PHE	0	-0.027	0.001	13.350	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	1083	THR	0	-0.051	-0.016	9.610	0.193	0.193	0.000	0.000	0.000	0.000
61	A	1084	VAL	0	0.029	0.009	12.869	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	1085	THR	0	-0.086	-0.034	10.710	0.185	0.185	0.000	0.000	0.000	0.000
63	A	1086	HIS	0	0.052	0.021	13.938	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	1087	THR	0	-0.047	-0.024	13.782	0.293	0.293	0.000	0.000	0.000	0.000
65	A	1088	ASP	-1	-0.845	-0.913	15.764	0.635	0.635	0.000	0.000	0.000	0.000
66	A	1089	SER	0	-0.069	-0.063	16.760	0.202	0.202	0.000	0.000	0.000	0.000
67	A	1090	SER	0	-0.020	-0.001	18.607	-0.153	-0.153	0.000	0.000	0.000	0.000
68	A	1091	ALA	0	0.014	-0.005	19.891	0.083	0.083	0.000	0.000	0.000	0.000
69	A	1092	SER	0	-0.003	-0.004	21.869	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	1093	ALA	0	-0.049	-0.011	24.369	0.028	0.028	0.000	0.000	0.000	0.000
71	A	1094	ASP	-1	-0.840	-0.917	26.360	0.345	0.345	0.000	0.000	0.000	0.000
72	A	1095	VAL	0	-0.109	-0.067	28.227	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	1096	PHE	0	-0.074	-0.034	23.120	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	1097	SER	0	0.008	0.010	26.803	0.033	0.033	0.000	0.000	0.000	0.000
75	A	1098	GLY	0	0.057	0.003	25.271	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	1099	LYS	1	0.948	0.964	22.993	-0.410	-0.410	0.000	0.000	0.000	0.000
77	A	1100	THR	0	-0.078	-0.055	19.747	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	1101	LYS	1	0.972	1.012	20.104	-0.402	-0.402	0.000	0.000	0.000	0.000
79	A	1102	SER	0	0.032	0.004	16.432	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	1103	VAL	0	0.019	0.026	17.215	0.101	0.101	0.000	0.000	0.000	0.000
81	A	1104	GLY	0	0.011	-0.004	14.173	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	1105	ALA	0	-0.009	-0.005	14.433	0.045	0.045	0.000	0.000	0.000	0.000
83	A	1106	GLY	0	0.008	0.003	11.400	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	1107	LEU	0	0.005	0.009	11.979	0.099	0.099	0.000	0.000	0.000	0.000
85	A	1108	TYR	0	-0.053	-0.053	8.076	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	1109	ALA	0	-0.001	0.000	9.471	0.359	0.359	0.000	0.000	0.000	0.000
87	A	1110	SER	0	-0.033	-0.029	7.628	-0.439	-0.439	0.000	0.000	0.000	0.000
88	A	1111	ALA	0	-0.017	-0.003	9.971	0.465	0.465	0.000	0.000	0.000	0.000
89	A	1112	MET	0	-0.032	-0.022	10.287	-0.647	-0.647	0.000	0.000	0.000	0.000
90	A	1113	PHE	0	-0.013	-0.003	13.339	0.214	0.214	0.000	0.000	0.000	0.000
91	A	1114	ASP	-1	-0.832	-0.912	15.939	-0.885	-0.885	0.000	0.000	0.000	0.000
92	A	1115	SER	0	-0.043	-0.025	17.745	0.018	0.018	0.000	0.000	0.000	0.000
93	A	1116	GLY	0	0.057	0.032	14.977	0.057	0.057	0.000	0.000	0.000	0.000
94	A	1117	ALA	0	-0.048	-0.025	12.861	-0.266	-0.266	0.000	0.000	0.000	0.000
95	A	1118	TYR	0	-0.055	-0.037	4.559	1.600	1.683	-0.001	-0.002	-0.080	0.000
96	A	1119	ILE	0	0.014	0.000	9.328	-0.441	-0.441	0.000	0.000	0.000	0.000
97	A	1120	ASP	-1	-0.846	-0.920	4.221	-7.008	-6.989	-0.001	-0.026	0.009	0.000
98	A	1121	LEU	0	0.003	0.010	6.425	-0.695	-0.695	0.000	0.000	0.000	0.000
99	A	1122	ILE	0	0.003	-0.003	4.852	0.644	0.644	0.000	0.000	0.000	0.000
100	A	1123	GLY	0	0.029	0.017	7.603	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	1124	LYS	1	0.888	0.950	8.440	-0.532	-0.532	0.000	0.000	0.000	0.000
102	A	1125	TYR	0	0.016	0.005	11.449	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	1126	VAL	0	-0.033	-0.029	12.486	0.155	0.155	0.000	0.000	0.000	0.000
104	A	1127	HIS	0	0.002	0.011	15.421	-0.096	-0.096	0.000	0.000	0.000	0.000
105	A	1128	HIS	1	0.803	0.879	15.051	-0.410	-0.410	0.000	0.000	0.000	0.000
106	A	1129	ASP	-1	-0.800	-0.921	19.981	0.278	0.278	0.000	0.000	0.000	0.000
107	A	1130	ASN	0	-0.030	0.015	21.257	0.031	0.031	0.000	0.000	0.000	0.000
108	A	1131	GLU	-1	-0.895	-0.931	24.506	0.357	0.357	0.000	0.000	0.000	0.000
109	A	1132	TYR	0	-0.033	-0.019	25.754	0.035	0.035	0.000	0.000	0.000	0.000
110	A	1133	THR	0	0.005	0.008	28.112	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	1134	ALA	0	0.117	0.039	30.439	0.027	0.027	0.000	0.000	0.000	0.000
112	A	1135	THR	0	-0.037	0.000	31.745	0.009	0.009	0.000	0.000	0.000	0.000
113	A	1136	PHE	0	0.032	0.006	33.644	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	1137	ALA	0	-0.018	0.014	36.831	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	1138	GLY	0	-0.001	-0.019	37.793	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	1139	LEU	0	-0.017	-0.008	37.505	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1140	GLY	0	-0.015	0.002	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1141	THR	0	0.021	0.019	32.434	0.011	0.011	0.000	0.000	0.000	0.000
119	A	1142	ARG	1	0.894	0.925	30.891	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	1143	ASP	-1	-0.870	-0.922	29.253	0.296	0.296	0.000	0.000	0.000	0.000
121	A	1144	TYR	0	-0.112	-0.079	24.296	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	1145	SER	0	0.018	0.006	23.903	0.016	0.016	0.000	0.000	0.000	0.000
123	A	1146	THR	0	-0.060	-0.038	21.048	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	1147	HIS	0	0.047	0.029	18.820	0.072	0.072	0.000	0.000	0.000	0.000
125	A	1148	SER	0	-0.047	-0.023	14.695	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	1149	TRP	0	0.034	0.038	14.529	0.029	0.029	0.000	0.000	0.000	0.000
127	A	1150	TYR	0	-0.053	-0.059	9.341	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	1151	ALA	0	0.006	0.008	9.855	0.053	0.053	0.000	0.000	0.000	0.000
129	A	1152	GLY	0	-0.017	-0.011	6.016	0.093	0.093	0.000	0.000	0.000	0.000
130	A	1153	ALA	0	0.009	0.003	6.975	0.332	0.332	0.000	0.000	0.000	0.000
131	A	1154	GLU	-1	-0.749	-0.861	2.332	-32.975	-29.587	3.706	-3.702	-3.392	-0.038
132	A	1155	ALA	0	-0.012	0.000	6.236	1.346	1.346	0.000	0.000	0.000	0.000
133	A	1156	GLY	0	0.046	0.014	7.865	-0.687	-0.687	0.000	0.000	0.000	0.000
134	A	1157	TYR	0	-0.052	-0.028	8.894	0.514	0.514	0.000	0.000	0.000	0.000
135	A	1158	ARG	1	0.810	0.933	8.885	0.874	0.874	0.000	0.000	0.000	0.000
136	A	1159	TYR	0	0.015	0.005	12.423	0.127	0.127	0.000	0.000	0.000	0.000
137	A	1160	HIS	0	0.045	0.012	15.380	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	1161	VAL	0	-0.055	-0.010	17.802	0.006	0.006	0.000	0.000	0.000	0.000
139	A	1162	THR	0	-0.041	-0.026	20.111	0.020	0.020	0.000	0.000	0.000	0.000
140	A	1163	GLU	-1	-0.873	-0.944	20.108	-0.242	-0.242	0.000	0.000	0.000	0.000
141	A	1164	ASP	-1	-0.894	-0.951	19.941	0.154	0.154	0.000	0.000	0.000	0.000
142	A	1165	ALA	0	-0.037	-0.026	17.145	0.088	0.088	0.000	0.000	0.000	0.000
143	A	1166	TRP	0	0.038	0.024	9.341	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	1167	ILE	0	-0.020	-0.016	12.661	0.143	0.143	0.000	0.000	0.000	0.000
145	A	1168	GLU	-1	-0.811	-0.920	7.118	-2.437	-2.437	0.000	0.000	0.000	0.000
146	A	1169	PRO	0	-0.002	0.004	8.376	-0.265	-0.265	0.000	0.000	0.000	0.000
147	A	1170	GLN	0	-0.030	-0.027	3.365	-5.060	-4.365	0.009	-0.345	-0.359	-0.003
148	A	1171	ALA	0	0.007	-0.006	7.095	0.991	0.991	0.000	0.000	0.000	0.000
149	A	1172	GLU	-1	-0.842	-0.927	2.282	-29.660	-25.425	3.144	-3.486	-3.893	-0.040
150	A	1173	LEU	0	-0.026	-0.009	6.518	1.461	1.461	0.000	0.000	0.000	0.000
151	A	1174	VAL	0	0.000	-0.004	5.321	-0.295	-0.295	0.000	0.000	0.000	0.000
152	A	1175	TYR	0	0.006	0.000	8.030	0.463	0.463	0.000	0.000	0.000	0.000
153	A	1176	GLY	0	0.022	-0.009	11.616	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	1177	SER	0	0.007	0.004	13.318	0.018	0.018	0.000	0.000	0.000	0.000
155	A	1178	VAL	0	-0.058	-0.016	15.180	0.057	0.057	0.000	0.000	0.000	0.000
156	A	1179	SER	0	0.038	0.034	17.685	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	1180	GLY	0	0.025	0.005	21.302	0.053	0.053	0.000	0.000	0.000	0.000
158	A	1181	LYS	1	0.939	0.975	22.185	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	1182	GLN	0	0.019	0.014	25.073	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	1183	PHE	0	0.008	0.004	27.719	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	1192	LEU	0	-0.005	-0.002	34.168	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	1193	SER	0	-0.065	-0.039	34.623	0.003	0.003	0.000	0.000	0.000	0.000
163	A	1194	MET	0	0.006	0.004	28.801	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1195	LYS	1	0.962	1.008	30.928	0.016	0.016	0.000	0.000	0.000	0.000
165	A	1196	ASP	-1	-0.924	-0.977	26.504	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1197	LYS	1	0.875	0.939	24.258	0.096	0.096	0.000	0.000	0.000	0.000
167	A	1198	ASP	-1	-0.886	-0.951	21.893	-0.202	-0.202	0.000	0.000	0.000	0.000
168	A	1199	TYR	0	-0.049	-0.035	17.290	0.017	0.017	0.000	0.000	0.000	0.000
169	A	1200	ASN	0	0.036	0.011	17.016	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	1201	PRO	0	-0.039	-0.002	12.876	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	1202	LEU	0	0.000	0.005	12.230	-0.125	-0.125	0.000	0.000	0.000	0.000
172	A	1203	ILE	0	0.001	-0.010	8.486	0.199	0.199	0.000	0.000	0.000	0.000
173	A	1204	GLY	0	-0.011	0.010	8.794	-0.590	-0.590	0.000	0.000	0.000	0.000
174	A	1205	ARG	1	0.818	0.915	2.215	15.629	14.655	4.409	-1.047	-2.388	-0.002
175	A	1206	THR	0	0.001	0.006	7.989	-0.850	-0.850	0.000	0.000	0.000	0.000
176	A	1207	GLY	0	0.025	0.002	7.513	0.822	0.822	0.000	0.000	0.000	0.000
177	A	1208	VAL	0	-0.052	-0.010	8.149	-0.678	-0.678	0.000	0.000	0.000	0.000
178	A	1209	ASP	-1	-0.761	-0.876	5.632	1.581	1.581	0.000	0.000	0.000	0.000
179	A	1210	VAL	0	-0.046	-0.037	8.465	-0.375	-0.375	0.000	0.000	0.000	0.000
180	A	1211	GLY	0	0.046	0.014	11.761	0.387	0.387	0.000	0.000	0.000	0.000
181	A	1212	LYS	1	0.822	0.921	13.253	-0.475	-0.475	0.000	0.000	0.000	0.000
182	A	1213	SER	0	-0.041	-0.018	16.642	0.114	0.114	0.000	0.000	0.000	0.000
183	A	1214	PHE	0	-0.045	-0.008	18.282	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	1215	SER	0	0.070	0.012	20.848	0.052	0.052	0.000	0.000	0.000	0.000
185	A	1216	GLY	0	-0.026	0.001	23.275	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	1217	LYS	1	0.915	0.941	25.932	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	1218	ASP	-1	-0.897	-0.934	25.752	0.192	0.192	0.000	0.000	0.000	0.000
188	A	1219	TRP	0	-0.023	-0.001	21.596	0.011	0.011	0.000	0.000	0.000	0.000
189	A	1220	LYS	1	1.024	1.010	17.959	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	1221	VAL	0	-0.013	-0.026	16.420	0.099	0.099	0.000	0.000	0.000	0.000
191	A	1222	THR	0	-0.012	-0.016	12.982	-0.160	-0.160	0.000	0.000	0.000	0.000
192	A	1223	ALA	0	-0.031	-0.001	13.248	0.272	0.272	0.000	0.000	0.000	0.000
193	A	1224	ARG	1	0.861	0.923	5.781	-1.678	-1.678	0.000	0.000	0.000	0.000
194	A	1225	ALA	0	0.023	0.006	10.244	0.385	0.385	0.000	0.000	0.000	0.000
195	A	1226	GLY	0	0.048	0.048	7.798	-0.546	-0.546	0.000	0.000	0.000	0.000
196	A	1227	LEU	0	-0.062	-0.029	8.886	0.398	0.398	0.000	0.000	0.000	0.000
197	A	1228	GLY	0	0.054	0.018	8.401	-0.580	-0.580	0.000	0.000	0.000	0.000
198	A	1229	TYR	0	-0.059	-0.004	9.456	0.461	0.461	0.000	0.000	0.000	0.000
199	A	1230	GLN	0	0.016	0.003	6.582	0.077	0.077	0.000	0.000	0.000	0.000
200	A	1231	PHE	0	-0.043	-0.033	10.783	0.404	0.404	0.000	0.000	0.000	0.000
201	A	1232	ASP	-1	-0.797	-0.904	11.600	-0.276	-0.276	0.000	0.000	0.000	0.000
202	A	1233	LEU	0	-0.029	-0.019	13.529	0.131	0.131	0.000	0.000	0.000	0.000
203	A	1234	LEU	0	-0.034	-0.021	15.020	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	1235	ALA	0	0.062	0.027	17.754	0.055	0.055	0.000	0.000	0.000	0.000
205	A	1236	ASN	0	-0.009	0.013	20.185	0.029	0.029	0.000	0.000	0.000	0.000
206	A	1237	GLY	0	0.075	0.011	21.557	0.009	0.009	0.000	0.000	0.000	0.000
207	A	1238	GLU	-1	-1.009	-1.003	22.603	0.018	0.018	0.000	0.000	0.000	0.000
208	A	1239	THR	0	-0.057	-0.035	24.981	0.031	0.031	0.000	0.000	0.000	0.000
209	A	1240	VAL	0	0.004	0.025	20.704	0.016	0.016	0.000	0.000	0.000	0.000
210	A	1241	LEU	0	-0.038	-0.022	23.636	0.021	0.021	0.000	0.000	0.000	0.000
211	A	1242	ARG	1	0.793	0.929	20.574	-0.410	-0.410	0.000	0.000	0.000	0.000
212	A	1243	ASP	-1	-0.743	-0.870	20.627	0.404	0.404	0.000	0.000	0.000	0.000
213	A	1244	ALA	0	-0.005	-0.005	20.271	0.040	0.040	0.000	0.000	0.000	0.000
214	A	1245	SER	0	0.000	0.006	16.815	0.071	0.071	0.000	0.000	0.000	0.000
215	A	1246	GLY	0	-0.031	0.000	14.583	0.081	0.081	0.000	0.000	0.000	0.000
216	A	1247	GLU	-1	-0.821	-0.877	13.927	0.282	0.282	0.000	0.000	0.000	0.000
217	A	1248	LYS	1	0.907	0.984	15.253	-0.217	-0.217	0.000	0.000	0.000	0.000
218	A	1249	ARG	1	0.938	0.954	11.118	-1.270	-1.270	0.000	0.000	0.000	0.000
219	A	1250	ILE	0	0.005	-0.002	16.892	0.035	0.035	0.000	0.000	0.000	0.000
220	A	1251	LYS	1	0.961	0.978	20.089	-0.238	-0.238	0.000	0.000	0.000	0.000
221	A	1252	GLY	0	0.041	0.022	22.727	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	1253	GLU	-1	-0.823	-0.931	19.913	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	1254	LYS	1	0.893	0.970	16.974	0.272	0.272	0.000	0.000	0.000	0.000
224	A	1255	ASP	-1	-0.761	-0.896	15.931	0.409	0.409	0.000	0.000	0.000	0.000
225	A	1256	SER	0	-0.032	-0.015	14.921	-0.194	-0.194	0.000	0.000	0.000	0.000
226	A	1257	ARG	1	0.820	0.939	11.433	-0.425	-0.425	0.000	0.000	0.000	0.000
227	A	1258	MET	0	-0.010	-0.004	13.043	-0.260	-0.260	0.000	0.000	0.000	0.000
228	A	1259	LEU	0	-0.021	-0.022	6.741	0.005	0.005	0.000	0.000	0.000	0.000
229	A	1260	MET	0	-0.022	-0.016	10.270	-0.455	-0.455	0.000	0.000	0.000	0.000
230	A	1261	SER	0	0.011	0.011	6.908	0.773	0.773	0.000	0.000	0.000	0.000
231	A	1262	VAL	0	0.018	0.008	8.771	-0.834	-0.834	0.000	0.000	0.000	0.000
232	A	1263	GLY	0	0.033	0.021	9.419	0.449	0.449	0.000	0.000	0.000	0.000
233	A	1264	LEU	0	-0.033	-0.014	10.417	-0.583	-0.583	0.000	0.000	0.000	0.000
234	A	1265	ASN	0	-0.009	0.006	8.922	0.096	0.096	0.000	0.000	0.000	0.000
235	A	1266	ALA	0	-0.009	-0.008	12.401	-0.239	-0.239	0.000	0.000	0.000	0.000
236	A	1267	GLU	-1	-0.932	-0.964	15.472	0.184	0.184	0.000	0.000	0.000	0.000
237	A	1268	ILE	0	-0.024	-0.029	18.085	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	1269	ARG	1	0.897	0.938	21.453	-0.309	-0.309	0.000	0.000	0.000	0.000
239	A	1270	ASP	-1	-0.826	-0.890	23.042	0.060	0.060	0.000	0.000	0.000	0.000
240	A	1271	ASN	0	-0.081	-0.049	21.426	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	1272	VAL	0	-0.018	-0.004	18.916	0.014	0.014	0.000	0.000	0.000	0.000
242	A	1273	ARG	1	0.920	0.975	14.569	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1274	PHE	0	-0.012	-0.007	13.476	0.033	0.033	0.000	0.000	0.000	0.000
244	A	1275	GLY	0	0.034	0.017	10.426	-0.181	-0.181	0.000	0.000	0.000	0.000
245	A	1276	LEU	0	-0.029	0.006	9.957	0.378	0.378	0.000	0.000	0.000	0.000
246	A	1277	GLU	-1	-0.851	-0.948	5.380	6.786	6.786	0.000	0.000	0.000	0.000
247	A	1278	PHE	0	-0.018	-0.011	8.478	-0.354	-0.354	0.000	0.000	0.000	0.000
248	A	1279	GLU	-1	-0.851	-0.917	5.609	9.907	9.907	0.000	0.000	0.000	0.000
249	A	1280	LYS	1	0.890	0.950	9.235	-2.060	-2.060	0.000	0.000	0.000	0.000
250	A	1281	SER	0	-0.004	-0.010	11.074	0.147	0.147	0.000	0.000	0.000	0.000
251	A	1282	ALA	0	-0.019	-0.003	13.011	-0.095	-0.095	0.000	0.000	0.000	0.000
252	A	1283	PHE	0	-0.012	-0.028	16.345	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	1284	GLY	0	0.027	0.035	16.557	-0.101	-0.101	0.000	0.000	0.000	0.000
254	A	1285	LYS	1	0.755	0.860	17.528	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	1286	TYR	0	-0.049	-0.056	12.643	0.037	0.037	0.000	0.000	0.000	0.000
256	A	1287	ASN	0	0.025	0.012	14.727	0.017	0.017	0.000	0.000	0.000	0.000
257	A	1288	VAL	0	0.058	0.053	10.054	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	1289	ASP	-1	-0.902	-0.949	13.502	1.153	1.153	0.000	0.000	0.000	0.000
259	A	1290	ASN	0	-0.020	-0.037	13.928	0.016	0.016	0.000	0.000	0.000	0.000
260	A	1291	ALA	0	0.035	0.008	9.600	0.014	0.014	0.000	0.000	0.000	0.000
261	A	1292	VAL	0	-0.013	0.006	10.700	0.193	0.193	0.000	0.000	0.000	0.000
262	A	1293	ASN	0	0.018	-0.001	6.576	0.272	0.272	0.000	0.000	0.000	0.000
263	A	1294	ALA	0	0.012	0.013	9.059	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	1295	ASN	0	0.004	0.017	7.362	0.121	0.121	0.000	0.000	0.000	0.000
265	A	1296	PHE	0	-0.011	-0.035	10.444	-0.173	-0.173	0.000	0.000	0.000	0.000
266	A	1297	ARG	1	0.905	0.953	13.094	0.037	0.037	0.000	0.000	0.000	0.000
267	A	1298	TYR	0	-0.007	0.017	15.026	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	1299	SER	0	0.039	-0.001	17.443	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	1300	PHE	0	0.010	0.011	19.394	0.021	0.021	0.000	0.000	0.000	0.000
270	A	1301	GLY	0	0.032	0.024	22.535	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1024:ASN)