FMO DATABASE

FMODB ID: QYR2Y

Calculation Name: 5VJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3630761.601817
FMO2-HF: Nuclear repulsion	3523886.061943
FMO2-HF: Total energy	-106875.539874
FMO2-MP2: Total energy	-107184.313609

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:1145:SER)

Summations of interaction energy for fragment #1(A:1145:SER)

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.
-3.606	0.563	0.513	-2.164	-2.517	-0.008

Interaction energy analysis for fragmet #1(A:1145:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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	1147	LEU	0	0.037	0.010	2.964	-5.415	-3.133	0.065	-1.344	-1.003	-0.006
4	A	1148	LEU	0	0.027	0.017	5.275	0.547	0.633	-0.001	-0.003	-0.081	0.000
5	A	1149	CYS	0	-0.008	0.010	6.154	0.115	0.115	0.000	0.000	0.000	0.000
6	A	1150	ALA	0	0.053	0.021	7.615	0.054	0.054	0.000	0.000	0.000	0.000
7	A	1151	ASN	0	0.029	0.007	9.713	0.087	0.087	0.000	0.000	0.000	0.000
8	A	1152	SER	0	0.050	0.015	12.973	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	1153	ALA	0	0.001	-0.005	13.632	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	1154	LYS	1	0.819	0.906	15.553	0.089	0.089	0.000	0.000	0.000	0.000
11	A	1155	ASN	0	0.011	0.001	17.527	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	1156	GLN	0	-0.025	-0.022	18.615	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	1157	ARG	1	0.843	0.900	13.363	0.013	0.013	0.000	0.000	0.000	0.000
14	A	1158	LEU	0	0.007	0.006	19.879	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	1159	LEU	0	-0.031	-0.021	22.897	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	1160	ASP	-1	-0.810	-0.893	21.201	0.106	0.106	0.000	0.000	0.000	0.000
17	A	1161	GLU	-1	-0.813	-0.897	23.825	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	1162	GLN	0	-0.014	-0.001	25.560	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	1163	LYS	1	0.869	0.927	27.455	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	1164	MET	0	-0.039	-0.009	28.695	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1165	LYS	1	0.853	0.926	24.219	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	1166	VAL	0	-0.017	-0.001	21.533	0.007	0.007	0.000	0.000	0.000	0.000
23	A	1167	LEU	0	0.015	0.012	24.882	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1168	LYS	1	1.006	0.999	24.989	0.017	0.017	0.000	0.000	0.000	0.000
25	A	1169	TRP	0	0.000	-0.009	20.525	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1170	THR	0	-0.029	-0.030	25.490	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	1171	PHE	0	-0.005	0.000	24.638	0.006	0.006	0.000	0.000	0.000	0.000
28	A	1172	VAL	0	-0.018	0.003	30.338	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	1173	THR	0	-0.027	-0.029	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	1174	PRO	0	-0.003	0.031	25.014	0.009	0.009	0.000	0.000	0.000	0.000
31	A	1175	ARG	1	0.941	0.959	27.128	0.048	0.048	0.000	0.000	0.000	0.000
32	A	1176	GLU	-1	-0.874	-0.941	23.454	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	1177	GLU	-1	-0.834	-0.921	23.170	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	1178	PHE	0	-0.053	-0.030	23.026	0.007	0.007	0.000	0.000	0.000	0.000
35	A	1179	THR	0	-0.010	-0.010	19.105	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	1180	GLU	-1	-0.873	-0.944	18.482	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1181	LEU	0	-0.004	0.017	18.417	0.022	0.022	0.000	0.000	0.000	0.000
38	A	1182	LEU	0	-0.026	-0.016	15.682	0.017	0.017	0.000	0.000	0.000	0.000
39	A	1183	ARG	1	0.985	0.992	13.689	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	1184	ASP	-1	-0.860	-0.927	13.462	0.189	0.189	0.000	0.000	0.000	0.000
41	A	1185	GLN	0	-0.077	-0.048	14.218	0.044	0.044	0.000	0.000	0.000	0.000
42	A	1186	MET	0	-0.010	-0.007	10.438	0.007	0.007	0.000	0.000	0.000	0.000
43	A	1187	MET	0	-0.027	-0.006	9.635	0.181	0.181	0.000	0.000	0.000	0.000
44	A	1188	THR	0	-0.035	-0.019	9.868	0.209	0.209	0.000	0.000	0.000	0.000
45	A	1189	ALA	0	-0.056	-0.015	10.669	0.075	0.075	0.000	0.000	0.000	0.000
46	A	1190	ASN	0	-0.070	-0.043	6.093	0.170	0.170	0.000	0.000	0.000	0.000
47	A	1191	VAL	0	0.008	0.022	5.160	-0.206	-0.193	-0.001	0.000	-0.012	0.000
48	A	1192	ASN	0	-0.009	-0.003	2.716	2.868	4.492	0.449	-0.787	-1.286	-0.002
49	A	1193	LYS	1	0.988	0.966	3.836	-1.534	-1.370	0.001	-0.030	-0.135	0.000
50	A	1194	ALA	0	0.018	0.020	5.904	-0.108	-0.108	0.000	0.000	0.000	0.000
51	A	1195	LEU	0	0.018	0.022	6.680	0.102	0.102	0.000	0.000	0.000	0.000
52	A	1196	ILE	0	0.046	0.012	8.078	0.176	0.176	0.000	0.000	0.000	0.000
53	A	1197	ALA	0	-0.051	-0.023	10.060	0.045	0.045	0.000	0.000	0.000	0.000
54	A	1198	ASN	0	-0.027	-0.028	11.016	0.039	0.039	0.000	0.000	0.000	0.000
55	A	1199	MET	0	0.010	0.018	11.276	0.049	0.049	0.000	0.000	0.000	0.000
56	A	1200	PHE	0	0.000	0.001	13.414	0.039	0.039	0.000	0.000	0.000	0.000
57	A	1201	HIS	0	0.042	0.040	16.370	0.039	0.039	0.000	0.000	0.000	0.000
58	A	1202	ASP	-1	-0.836	-0.909	18.012	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	1203	ASP	-1	-0.894	-0.908	20.812	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	1204	PHE	0	0.062	0.008	20.242	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	1205	ARG	1	0.830	0.876	20.769	0.189	0.189	0.000	0.000	0.000	0.000
62	A	1206	TYR	0	-0.014	-0.006	15.672	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	1207	HIS	0	0.017	-0.002	15.804	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	1208	LEU	0	-0.031	-0.013	17.297	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	1209	LYS	1	0.935	0.976	11.817	0.737	0.737	0.000	0.000	0.000	0.000
66	A	1210	VAL	0	-0.016	-0.004	11.999	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	1211	ILE	0	-0.038	-0.022	13.435	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	1212	GLU	-1	-0.941	-0.965	15.951	-0.503	-0.503	0.000	0.000	0.000	0.000
69	A	1213	GLN	0	0.016	-0.002	9.633	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	1214	LEU	0	-0.035	-0.023	10.697	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	1215	SER	0	-0.060	-0.063	12.828	0.057	0.057	0.000	0.000	0.000	0.000
72	A	1216	GLU	-1	-0.959	-0.976	13.448	-0.599	-0.599	0.000	0.000	0.000	0.000
73	A	1217	ASP	-1	-0.947	-0.983	9.428	-1.380	-1.380	0.000	0.000	0.000	0.000
74	A	1218	LEU	0	-0.049	-0.019	12.250	0.071	0.071	0.000	0.000	0.000	0.000
75	A	1219	ALA	0	-0.014	-0.009	14.924	0.064	0.064	0.000	0.000	0.000	0.000
76	A	1220	GLY	0	0.002	0.008	13.512	0.053	0.053	0.000	0.000	0.000	0.000
77	A	1221	ASN	0	-0.063	-0.032	8.683	0.330	0.330	0.000	0.000	0.000	0.000
78	A	1222	SER	0	0.062	0.027	12.671	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	1223	LYS	1	0.999	0.997	14.014	0.033	0.033	0.000	0.000	0.000	0.000
80	A	1224	ALA	0	0.023	0.004	9.719	0.039	0.039	0.000	0.000	0.000	0.000
81	A	1225	LEU	0	0.036	0.031	11.840	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1226	VAL	0	0.055	0.024	13.535	0.039	0.039	0.000	0.000	0.000	0.000
83	A	1227	CYS	0	-0.102	-0.044	12.931	0.047	0.047	0.000	0.000	0.000	0.000
84	A	1228	ASN	0	-0.087	-0.066	10.308	0.107	0.107	0.000	0.000	0.000	0.000
85	A	1229	LEU	0	0.039	0.038	13.452	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	1230	ASP	-1	-0.750	-0.854	16.576	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	1231	LEU	0	-0.032	-0.014	12.163	0.008	0.008	0.000	0.000	0.000	0.000
88	A	1232	ILE	0	0.032	0.015	11.651	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	1233	LEU	0	0.000	0.000	15.520	0.007	0.007	0.000	0.000	0.000	0.000
90	A	1234	LYS	1	0.890	0.950	18.238	0.060	0.060	0.000	0.000	0.000	0.000
91	A	1235	TRP	0	-0.005	-0.003	15.648	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	1236	LEU	0	0.000	-0.005	17.736	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1237	THR	0	-0.054	-0.026	20.101	0.023	0.023	0.000	0.000	0.000	0.000
94	A	1238	LEU	0	-0.018	-0.015	19.028	0.016	0.016	0.000	0.000	0.000	0.000
95	A	1239	ARG	1	0.862	0.923	18.063	0.241	0.241	0.000	0.000	0.000	0.000
96	A	1240	PHE	0	-0.039	-0.012	22.596	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1241	TYR	0	-0.038	-0.048	25.622	0.016	0.016	0.000	0.000	0.000	0.000
98	A	1242	ASP	-1	-0.830	-0.876	23.171	-0.162	-0.162	0.000	0.000	0.000	0.000
99	A	1243	THR	0	-0.056	-0.042	26.687	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	1244	ASN	0	0.025	0.011	25.522	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	1245	PRO	0	0.047	0.000	26.835	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	1246	SER	0	0.020	0.012	25.526	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1247	VAL	0	0.028	0.011	21.209	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	1248	LEU	0	-0.008	0.007	23.113	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	1249	ILE	0	-0.018	-0.012	25.314	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1250	LYS	1	0.867	0.921	21.478	0.269	0.269	0.000	0.000	0.000	0.000
107	A	1251	GLY	0	0.047	0.024	20.528	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	1252	LEU	0	-0.070	-0.036	21.582	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1253	GLU	-1	-0.808	-0.892	23.460	-0.235	-0.235	0.000	0.000	0.000	0.000
110	A	1254	TYR	0	0.034	0.023	14.562	0.012	0.012	0.000	0.000	0.000	0.000
111	A	1255	LEU	0	-0.007	-0.006	20.534	0.006	0.006	0.000	0.000	0.000	0.000
112	A	1256	VAL	0	-0.017	-0.001	21.912	0.017	0.017	0.000	0.000	0.000	0.000
113	A	1257	GLN	0	0.046	0.045	19.327	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1258	VAL	0	-0.004	-0.002	17.636	0.008	0.008	0.000	0.000	0.000	0.000
115	A	1259	PHE	0	0.002	-0.019	20.312	0.021	0.021	0.000	0.000	0.000	0.000
116	A	1260	GLN	0	-0.086	-0.042	23.672	0.016	0.016	0.000	0.000	0.000	0.000
117	A	1261	VAL	0	0.054	0.039	18.755	0.011	0.011	0.000	0.000	0.000	0.000
118	A	1262	LEU	0	-0.076	-0.036	19.934	0.020	0.020	0.000	0.000	0.000	0.000
119	A	1263	ILE	0	-0.024	-0.016	23.193	0.018	0.018	0.000	0.000	0.000	0.000
120	A	1264	ASP	-1	-0.866	-0.918	24.488	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	1265	GLU	-1	-0.969	-0.980	19.938	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	1266	GLU	-1	-0.976	-0.973	24.492	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	1267	TYR	0	-0.106	-0.077	21.327	0.011	0.011	0.000	0.000	0.000	0.000
124	A	1268	ILE	0	-0.010	-0.011	24.843	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1269	LEU	0	-0.062	-0.023	23.220	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1270	ALA	0	0.015	0.003	23.774	0.013	0.013	0.000	0.000	0.000	0.000
127	A	1271	GLU	-1	-0.799	-0.903	25.553	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	1272	ASN	0	-0.080	-0.072	24.212	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	1273	GLU	-1	-0.707	-0.810	20.161	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	1274	GLY	0	0.078	0.032	23.672	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	1275	SER	0	-0.070	-0.048	26.951	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	1276	SER	0	-0.107	-0.029	23.271	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	1277	PHE	0	0.052	0.014	22.967	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	1278	VAL	0	0.036	0.010	25.332	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	1279	PRO	0	0.005	0.005	28.672	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1280	HIS	0	0.026	0.031	26.498	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	1281	LEU	0	0.003	0.008	26.486	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	1282	LEU	0	0.021	0.001	28.356	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1283	LEU	0	-0.032	0.015	30.586	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1284	LYS	1	0.846	0.935	28.517	0.125	0.125	0.000	0.000	0.000	0.000
141	A	1285	ILE	0	0.023	0.013	31.880	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1286	GLY	0	0.052	0.025	34.366	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1287	ASP	-1	-0.863	-0.931	32.425	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	1288	PRO	0	-0.035	-0.043	35.179	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1289	LYS	1	0.905	0.954	32.862	0.115	0.115	0.000	0.000	0.000	0.000
146	A	1290	ASP	-1	-0.824	-0.924	34.681	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	1291	ALA	0	0.033	0.019	31.477	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1292	VAL	0	-0.010	0.003	29.607	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	1293	ARG	1	0.823	0.925	31.250	0.086	0.086	0.000	0.000	0.000	0.000
150	A	1294	ASN	0	-0.012	-0.017	33.627	0.005	0.005	0.000	0.000	0.000	0.000
151	A	1295	GLY	0	0.018	0.023	29.227	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1296	VAL	0	0.011	-0.011	29.242	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	1297	ARG	1	0.838	0.914	30.313	0.086	0.086	0.000	0.000	0.000	0.000
154	A	1298	ARG	1	0.919	0.976	28.961	0.134	0.134	0.000	0.000	0.000	0.000
155	A	1299	VAL	0	0.029	0.011	25.580	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1300	LEU	0	-0.009	-0.002	28.224	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1301	ARG	1	0.808	0.861	30.749	0.083	0.083	0.000	0.000	0.000	0.000
158	A	1302	GLN	0	0.021	0.003	25.999	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1303	VAL	0	0.006	0.005	26.658	0.005	0.005	0.000	0.000	0.000	0.000
160	A	1304	ILE	0	-0.065	-0.029	28.876	0.007	0.007	0.000	0.000	0.000	0.000
161	A	1305	LEU	0	-0.046	-0.011	30.354	0.007	0.007	0.000	0.000	0.000	0.000
162	A	1306	VAL	0	0.019	0.021	25.968	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1307	PHE	0	0.000	-0.005	28.311	0.003	0.003	0.000	0.000	0.000	0.000
164	A	1308	PRO	0	0.010	0.007	30.360	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1309	PHE	0	0.119	0.055	34.038	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1310	VAL	0	0.012	0.004	36.159	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1311	LYS	1	0.834	0.906	32.813	0.031	0.031	0.000	0.000	0.000	0.000
168	A	1312	VAL	0	0.024	0.016	32.174	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1313	PHE	0	0.048	0.017	34.786	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1314	GLY	0	0.010	0.003	38.178	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1315	TYR	0	-0.018	-0.031	31.504	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1316	VAL	0	0.005	0.006	35.806	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	1317	MET	0	-0.014	0.003	37.589	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1318	GLU	-1	-0.845	-0.891	37.255	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	1319	GLY	0	0.001	-0.002	38.584	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1320	LEU	0	-0.014	-0.014	39.162	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1321	LYS	1	0.804	0.880	41.223	0.036	0.036	0.000	0.000	0.000	0.000
178	A	1322	SER	0	-0.028	0.004	39.008	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1323	LYS	1	1.008	0.992	40.760	0.043	0.043	0.000	0.000	0.000	0.000
180	A	1324	ASN	0	-0.031	-0.012	39.074	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1325	ALA	0	0.106	0.050	41.969	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1326	ARG	1	0.935	0.979	38.848	0.076	0.076	0.000	0.000	0.000	0.000
183	A	1327	GLN	0	-0.014	-0.023	35.363	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	1328	ARG	1	0.805	0.894	39.635	0.044	0.044	0.000	0.000	0.000	0.000
185	A	1329	THR	0	-0.013	-0.027	42.716	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1330	GLU	-1	-0.782	-0.870	38.434	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	1331	CYS	0	-0.079	-0.018	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1332	LEU	0	0.009	0.000	40.083	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1333	ASP	-1	-0.866	-0.931	42.143	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	1334	GLU	-1	-0.821	-0.889	36.675	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	1335	LEU	0	-0.030	-0.022	40.087	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1336	THR	0	0.023	0.005	42.317	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1337	PHE	0	0.035	0.020	37.338	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1338	LEU	0	-0.010	-0.006	37.055	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1339	ILE	0	-0.008	-0.021	41.176	0.003	0.003	0.000	0.000	0.000	0.000
196	A	1340	GLU	-1	-0.927	-0.958	44.689	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	1341	SER	0	-0.065	-0.029	40.810	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1342	TYR	0	-0.043	-0.035	36.417	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1343	GLY	0	0.046	0.041	43.116	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1344	MET	0	-0.014	-0.026	45.810	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1345	ASN	0	-0.030	-0.008	45.419	0.001	0.001	0.000	0.000	0.000	0.000
202	A	1346	ILE	0	-0.072	-0.012	39.288	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1347	CYS	0	-0.021	-0.001	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1348	PRO	0	0.029	0.031	45.159	0.002	0.002	0.000	0.000	0.000	0.000
205	A	1349	GLN	0	0.068	0.011	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1350	SER	0	-0.035	-0.024	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1351	ALA	0	0.047	0.027	45.646	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1352	VAL	0	0.058	0.022	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1353	ARG	1	0.913	0.949	50.282	0.019	0.019	0.000	0.000	0.000	0.000
210	A	1354	GLU	-1	-0.880	-0.928	46.338	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	1355	ILE	0	0.024	-0.001	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1356	ALA	0	0.032	0.016	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1357	ARG	1	0.846	0.918	50.357	0.025	0.025	0.000	0.000	0.000	0.000
214	A	1358	GLN	0	-0.015	-0.008	46.839	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1359	ILE	0	-0.002	0.001	50.488	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1360	SER	0	-0.052	-0.020	53.449	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1361	ASP	-1	-0.800	-0.877	48.887	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	1362	ARG	1	0.954	0.962	52.376	0.030	0.030	0.000	0.000	0.000	0.000
219	A	1363	ASP	-1	-0.855	-0.912	48.028	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	1364	ASN	0	0.042	0.003	50.971	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1365	SER	0	-0.021	-0.013	46.996	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1366	VAL	0	-0.026	0.001	46.031	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1367	ARG	1	0.940	0.968	48.269	0.036	0.036	0.000	0.000	0.000	0.000
224	A	1368	ASN	0	-0.050	-0.049	50.621	0.002	0.002	0.000	0.000	0.000	0.000
225	A	1369	ALA	0	0.055	0.041	46.084	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1370	ALA	0	0.015	0.010	48.207	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1371	LEU	0	-0.027	-0.016	49.653	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1372	ASN	0	0.032	0.020	48.512	0.003	0.003	0.000	0.000	0.000	0.000
229	A	1373	CYS	0	-0.030	0.006	46.220	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1374	ILE	0	-0.007	-0.015	49.037	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1375	VAL	0	0.010	0.006	52.220	0.002	0.002	0.000	0.000	0.000	0.000
232	A	1376	GLN	0	-0.010	0.006	47.852	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1377	VAL	0	0.007	-0.015	49.642	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1378	PHE	0	-0.041	-0.024	51.807	0.002	0.002	0.000	0.000	0.000	0.000
235	A	1379	PHE	0	0.002	-0.003	52.716	0.002	0.002	0.000	0.000	0.000	0.000
236	A	1380	LEU	0	-0.009	0.013	49.040	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1381	SER	0	-0.072	-0.033	53.143	0.002	0.002	0.000	0.000	0.000	0.000
238	A	1382	GLY	0	0.017	0.017	55.542	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1383	GLU	-1	-0.814	-0.929	58.681	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	1384	LYS	1	0.903	0.950	54.830	0.021	0.021	0.000	0.000	0.000	0.000
241	A	1385	THR	0	0.018	-0.018	55.057	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1386	TYR	0	0.016	0.022	57.287	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1387	LYS	1	0.933	0.986	59.017	0.016	0.016	0.000	0.000	0.000	0.000
244	A	1388	MET	0	-0.114	-0.058	53.299	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1389	ILE	0	-0.007	-0.001	54.489	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1390	GLY	0	-0.048	-0.015	55.848	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1391	HIS	0	-0.001	-0.015	57.849	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1392	LEU	0	-0.003	-0.001	56.081	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1393	ASN	0	-0.019	-0.015	58.582	0.002	0.002	0.000	0.000	0.000	0.000
250	A	1394	GLU	-1	-0.856	-0.920	61.937	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	1395	LYS	1	0.939	0.945	61.284	0.027	0.027	0.000	0.000	0.000	0.000
252	A	1396	ASP	-1	-0.822	-0.927	58.311	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	1397	LEU	0	0.015	0.009	60.072	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1398	SER	0	0.008	0.021	61.976	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1399	MET	0	-0.031	0.008	58.029	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1400	LEU	0	-0.021	-0.006	55.912	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1401	ASP	-1	-0.742	-0.872	58.720	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	1402	GLU	-1	-1.009	-1.008	61.653	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	1403	ARG	1	0.840	0.922	52.616	0.037	0.037	0.000	0.000	0.000	0.000
260	A	1404	ILE	0	-0.065	-0.019	57.539	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1405	LYS	1	0.745	0.868	58.823	0.024	0.024	0.000	0.000	0.000	0.000
262	A	1406	ARG	1	0.981	0.995	57.446	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1145:SER)