FMO DATABASE

FMODB ID: XN3JQ

Calculation Name: 4IGI-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IGI

Chain ID: A

ChEMBL ID:

UniProt ID: E9PWQ3

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2202817.517416
FMO2-HF: Nuclear repulsion	2129296.174835
FMO2-HF: Total energy	-73521.342581
FMO2-MP2: Total energy	-73740.423904

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:1023:ACE)

Summations of interaction energy for fragment #1(A:1023:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.813	2.572	-0.012	-0.344	-0.401	0

Interaction energy analysis for fragmet #1(A:1023:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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].
3	A	1025	LYS	1	0.873	0.945	3.829	0.986	1.739	-0.010	-0.293	-0.450
4	A	1026	ASP	-1	-0.703	-0.812	6.798	-0.924	-0.924	0.000	0.000	0.000
5	A	1027	VAL	0	-0.010	-0.005	9.740	0.114	0.114	0.000	0.000	0.000
6	A	1028	VAL	0	0.001	-0.003	12.362	-0.002	-0.002	0.000	0.000	0.000
7	A	1029	PHE	0	0.019	0.009	15.219	0.030	0.030	0.000	0.000	0.000
8	A	1030	LEU	0	-0.002	-0.004	18.797	-0.006	-0.006	0.000	0.000	0.000
9	A	1031	ILE	0	-0.015	-0.019	21.604	0.013	0.013	0.000	0.000	0.000
10	A	1032	ASH	0	-0.051	-0.068	24.773	-0.002	-0.002	0.000	0.000	0.000
11	A	1033	GLY	0	0.038	0.000	28.446	0.001	0.001	0.000	0.000	0.000
12	A	1034	SER	0	0.008	-0.007	30.514	0.002	0.002	0.000	0.000	0.000
13	A	1035	GLU	-1	-0.774	-0.889	33.867	-0.039	-0.039	0.000	0.000	0.000
14	A	1036	GLY	0	-0.018	0.010	35.633	0.002	0.002	0.000	0.000	0.000
15	A	1037	VAL	0	0.018	0.011	29.486	0.003	0.003	0.000	0.000	0.000
16	A	1038	ARG	1	0.819	0.886	32.612	0.041	0.041	0.000	0.000	0.000
17	A	1039	SER	0	-0.053	-0.038	34.343	-0.001	-0.001	0.000	0.000	0.000
18	A	1040	GLY	0	0.050	0.029	31.876	0.002	0.002	0.000	0.000	0.000
19	A	1041	PHE	0	0.028	0.014	27.546	-0.001	-0.001	0.000	0.000	0.000
20	A	1042	PRO	0	-0.018	-0.019	28.371	-0.004	-0.004	0.000	0.000	0.000
21	A	1043	LEU	0	0.021	0.007	27.888	-0.001	-0.001	0.000	0.000	0.000
22	A	1044	LEU	0	0.021	0.020	24.308	0.001	0.001	0.000	0.000	0.000
23	A	1045	LYS	1	0.817	0.904	23.779	0.060	0.060	0.000	0.000	0.000
24	A	1046	ASP	-1	-0.893	-0.914	23.072	-0.030	-0.030	0.000	0.000	0.000
25	A	1047	PHE	0	0.044	0.012	19.825	-0.001	-0.001	0.000	0.000	0.000
26	A	1048	VAL	0	0.010	-0.001	18.557	0.000	0.000	0.000	0.000	0.000
27	A	1049	GLN	0	-0.021	-0.020	17.959	-0.013	-0.013	0.000	0.000	0.000
28	A	1050	ARG	1	0.871	0.932	17.941	0.003	0.003	0.000	0.000	0.000
29	A	1051	VAL	0	0.018	0.017	14.146	0.009	0.009	0.000	0.000	0.000
30	A	1052	VAL	0	-0.035	-0.030	13.661	-0.006	-0.006	0.000	0.000	0.000
31	A	1053	GLU	-1	-0.943	-0.978	13.287	-0.058	-0.058	0.000	0.000	0.000
32	A	1054	SER	0	-0.057	-0.012	12.697	0.026	0.026	0.000	0.000	0.000
33	A	1055	LEU	0	-0.089	-0.034	9.007	0.042	0.042	0.000	0.000	0.000
34	A	1056	ASP	-1	-0.847	-0.930	6.097	-0.271	-0.271	0.000	0.000	0.000
35	A	1057	VAL	0	-0.016	-0.015	7.494	-0.302	-0.302	0.000	0.000	0.000
36	A	1058	GLY	0	0.000	-0.025	9.599	0.119	0.119	0.000	0.000	0.000
37	A	1059	PRO	0	-0.048	-0.012	9.160	-0.223	-0.223	0.000	0.000	0.000
38	A	1060	ASP	-1	-0.866	-0.931	7.218	-0.918	-0.918	0.000	0.000	0.000
39	A	1061	ARG	1	0.855	0.967	4.627	0.021	0.017	-0.001	-0.040	0.046
40	A	1062	VAL	0	-0.026	0.002	5.668	-0.210	-0.200	-0.001	-0.011	0.003
41	A	1063	ARG	1	0.821	0.911	7.460	1.052	1.052	0.000	0.000	0.000
42	A	1064	VAL	0	0.028	0.004	10.961	0.040	0.040	0.000	0.000	0.000
43	A	1065	ALA	0	-0.034	-0.012	13.767	0.013	0.013	0.000	0.000	0.000
44	A	1066	LEU	0	-0.011	-0.004	17.151	0.016	0.016	0.000	0.000	0.000
45	A	1067	VAL	0	0.026	0.013	20.248	0.002	0.002	0.000	0.000	0.000
46	A	1068	GLN	0	-0.020	-0.021	23.391	0.014	0.014	0.000	0.000	0.000
47	A	1069	TYR	0	-0.043	-0.042	26.121	-0.005	-0.005	0.000	0.000	0.000
48	A	1070	SER	0	-0.023	-0.011	29.091	0.004	0.004	0.000	0.000	0.000
49	A	1071	ASP	-1	-0.827	-0.908	32.558	-0.049	-0.049	0.000	0.000	0.000
50	A	1072	ARG	1	0.900	0.955	33.108	0.057	0.057	0.000	0.000	0.000
51	A	1073	THR	0	0.048	0.010	27.651	0.002	0.002	0.000	0.000	0.000
52	A	1074	ARG	1	0.840	0.923	28.048	0.088	0.088	0.000	0.000	0.000
53	A	1075	PRO	0	-0.004	-0.005	23.814	-0.002	-0.002	0.000	0.000	0.000
54	A	1076	GLU	-1	-0.846	-0.905	23.349	-0.096	-0.096	0.000	0.000	0.000
55	A	1077	PHE	0	-0.049	-0.034	17.272	0.004	0.004	0.000	0.000	0.000
56	A	1078	TYR	0	0.026	0.005	19.263	0.006	0.006	0.000	0.000	0.000
57	A	1079	LEU	0	0.036	0.031	12.832	-0.007	-0.007	0.000	0.000	0.000
58	A	1080	ASN	0	0.007	0.002	14.483	-0.050	-0.050	0.000	0.000	0.000
59	A	1081	SER	0	-0.073	-0.018	16.664	0.029	0.029	0.000	0.000	0.000
60	A	1082	HIS	0	0.010	0.007	16.647	0.028	0.028	0.000	0.000	0.000
61	A	1083	MET	0	0.015	0.007	14.279	-0.047	-0.047	0.000	0.000	0.000
62	A	1084	ASP	-1	-0.825	-0.932	13.829	-0.246	-0.246	0.000	0.000	0.000
63	A	1085	GLN	0	0.078	0.028	13.172	0.024	0.024	0.000	0.000	0.000
64	A	1086	GLN	0	0.003	0.009	15.553	0.030	0.030	0.000	0.000	0.000
65	A	1087	GLY	0	0.032	0.017	18.495	0.018	0.018	0.000	0.000	0.000
66	A	1088	VAL	0	0.007	0.003	14.809	0.016	0.016	0.000	0.000	0.000
67	A	1089	ILE	0	0.036	0.024	17.671	0.020	0.020	0.000	0.000	0.000
68	A	1090	SER	0	-0.054	-0.041	20.025	0.022	0.022	0.000	0.000	0.000
69	A	1091	ALA	0	-0.066	-0.032	21.188	0.013	0.013	0.000	0.000	0.000
70	A	1092	ILE	0	0.038	0.028	18.404	0.011	0.011	0.000	0.000	0.000
71	A	1093	ARG	1	0.929	0.957	22.831	0.080	0.080	0.000	0.000	0.000
72	A	1094	ARG	1	0.912	0.962	24.616	0.124	0.124	0.000	0.000	0.000
73	A	1095	LEU	0	-0.014	0.026	23.536	0.004	0.004	0.000	0.000	0.000
74	A	1096	THR	0	0.006	-0.002	27.792	0.007	0.007	0.000	0.000	0.000
75	A	1097	LEU	0	-0.025	0.003	30.499	-0.004	-0.004	0.000	0.000	0.000
76	A	1098	LEU	0	-0.071	-0.017	30.203	0.001	0.001	0.000	0.000	0.000
77	A	1099	GLY	0	0.012	0.006	32.370	0.002	0.002	0.000	0.000	0.000
78	A	1100	GLY	0	-0.046	-0.030	34.754	-0.004	-0.004	0.000	0.000	0.000
79	A	1101	PRO	0	-0.015	0.005	36.986	0.001	0.001	0.000	0.000	0.000
80	A	1102	THR	0	0.040	0.004	35.942	0.003	0.003	0.000	0.000	0.000
81	A	1103	PRO	0	-0.024	0.010	31.182	-0.004	-0.004	0.000	0.000	0.000
82	A	1104	ASN	0	0.005	0.008	32.788	0.006	0.006	0.000	0.000	0.000
83	A	1105	THR	0	0.059	0.017	27.118	-0.007	-0.007	0.000	0.000	0.000
84	A	1106	GLY	0	0.021	0.004	28.000	-0.006	-0.006	0.000	0.000	0.000
85	A	1107	ALA	0	0.007	-0.006	28.720	-0.006	-0.006	0.000	0.000	0.000
86	A	1108	ALA	0	-0.014	-0.002	26.803	-0.009	-0.009	0.000	0.000	0.000
87	A	1109	LEU	0	-0.007	-0.007	23.243	-0.013	-0.013	0.000	0.000	0.000
88	A	1110	GLU	-1	-0.881	-0.954	24.088	-0.079	-0.079	0.000	0.000	0.000
89	A	1111	PHE	0	-0.042	-0.015	25.064	-0.010	-0.010	0.000	0.000	0.000
90	A	1112	VAL	0	0.048	0.002	20.094	-0.013	-0.013	0.000	0.000	0.000
91	A	1113	LEU	0	-0.005	0.002	20.289	-0.019	-0.019	0.000	0.000	0.000
92	A	1114	ARG	1	0.919	0.955	21.676	0.082	0.082	0.000	0.000	0.000
93	A	1115	ASN	0	-0.049	-0.027	23.714	-0.001	-0.001	0.000	0.000	0.000
94	A	1116	ILE	0	-0.044	-0.014	18.534	-0.007	-0.007	0.000	0.000	0.000
95	A	1117	LEU	0	-0.027	0.003	15.922	-0.034	-0.034	0.000	0.000	0.000
96	A	1118	THR	0	0.037	0.027	18.114	0.003	0.003	0.000	0.000	0.000
97	A	1119	SER	0	0.048	0.014	17.176	-0.023	-0.023	0.000	0.000	0.000
98	A	1120	SER	0	-0.039	-0.012	18.254	-0.018	-0.018	0.000	0.000	0.000
99	A	1121	THR	0	-0.063	-0.035	19.653	0.000	0.000	0.000	0.000	0.000
100	A	1122	GLY	0	0.032	0.002	15.972	-0.007	-0.007	0.000	0.000	0.000
101	A	1123	SER	0	-0.037	-0.013	13.697	-0.099	-0.099	0.000	0.000	0.000
102	A	1124	ARG	1	0.845	0.885	6.635	1.747	1.747	0.000	0.000	0.000
103	A	1125	ILE	0	0.008	0.009	11.667	-0.005	-0.005	0.000	0.000	0.000
104	A	1126	ALA	0	-0.052	-0.026	13.730	0.036	0.036	0.000	0.000	0.000
105	A	1127	GLU	-1	-0.944	-0.968	10.667	-0.635	-0.635	0.000	0.000	0.000
106	A	1128	GLY	0	-0.016	-0.008	10.497	-0.011	-0.011	0.000	0.000	0.000
107	A	1129	VAL	0	-0.051	-0.018	6.817	0.039	0.039	0.000	0.000	0.000
108	A	1130	PRO	0	-0.006	0.000	6.724	0.112	0.112	0.000	0.000	0.000
109	A	1131	GLN	0	0.016	0.003	9.725	-0.070	-0.070	0.000	0.000	0.000
110	A	1132	LEU	0	-0.007	0.001	9.423	0.076	0.076	0.000	0.000	0.000
111	A	1133	LEU	0	0.003	0.008	13.287	-0.029	-0.029	0.000	0.000	0.000
112	A	1134	ILE	0	0.015	0.004	14.456	0.031	0.031	0.000	0.000	0.000
113	A	1135	VAL	0	0.009	0.003	18.202	-0.011	-0.011	0.000	0.000	0.000
114	A	1136	LEU	0	-0.010	0.003	21.101	0.012	0.012	0.000	0.000	0.000
115	A	1137	THR	0	-0.023	-0.052	24.449	-0.005	-0.005	0.000	0.000	0.000
116	A	1138	ALA	0	0.013	0.000	28.182	0.005	0.005	0.000	0.000	0.000
117	A	1139	GLU	-1	-0.771	-0.813	31.382	-0.034	-0.034	0.000	0.000	0.000
118	A	1140	PRO	0	-0.017	-0.009	32.528	-0.002	-0.002	0.000	0.000	0.000
119	A	1141	SER	0	-0.029	-0.015	31.698	-0.004	-0.004	0.000	0.000	0.000
120	A	1142	GLY	0	-0.021	-0.008	33.500	0.003	0.003	0.000	0.000	0.000
121	A	1143	ASP	-1	-0.830	-0.914	32.767	-0.049	-0.049	0.000	0.000	0.000
122	A	1144	ASP	-1	-0.807	-0.908	33.901	-0.030	-0.030	0.000	0.000	0.000
123	A	1145	VAL	0	0.066	0.014	28.896	-0.004	-0.004	0.000	0.000	0.000
124	A	1146	ARG	1	0.950	0.994	29.306	0.025	0.025	0.000	0.000	0.000
125	A	1147	GLY	0	-0.055	-0.025	29.860	0.000	0.000	0.000	0.000	0.000
126	A	1148	PRO	0	0.066	0.035	27.997	-0.002	-0.002	0.000	0.000	0.000
127	A	1149	SER	0	-0.060	-0.031	25.457	-0.005	-0.005	0.000	0.000	0.000
128	A	1150	VAL	0	-0.050	-0.023	24.812	-0.001	-0.001	0.000	0.000	0.000
129	A	1151	VAL	0	0.004	0.009	25.253	-0.003	-0.003	0.000	0.000	0.000
130	A	1152	LEU	0	-0.010	-0.016	21.302	-0.009	-0.009	0.000	0.000	0.000
131	A	1153	LYS	1	0.825	0.935	20.651	0.011	0.011	0.000	0.000	0.000
132	A	1154	GLN	0	-0.071	-0.048	20.768	-0.003	-0.003	0.000	0.000	0.000
133	A	1155	GLY	0	-0.019	0.002	21.147	-0.001	-0.001	0.000	0.000	0.000
134	A	1156	GLY	0	-0.001	0.007	17.135	-0.020	-0.020	0.000	0.000	0.000
135	A	1157	ALA	0	-0.018	-0.007	15.729	-0.024	-0.024	0.000	0.000	0.000
136	A	1158	VAL	0	-0.023	-0.016	13.742	0.030	0.030	0.000	0.000	0.000
137	A	1159	PRO	0	-0.027	-0.017	15.930	-0.007	-0.007	0.000	0.000	0.000
138	A	1160	ILE	0	0.003	0.006	14.844	0.022	0.022	0.000	0.000	0.000
139	A	1161	GLY	0	0.007	0.009	19.162	-0.013	-0.013	0.000	0.000	0.000
140	A	1162	ILE	0	-0.006	-0.016	19.823	0.011	0.011	0.000	0.000	0.000
141	A	1163	GLY	0	0.028	0.002	23.960	-0.007	-0.007	0.000	0.000	0.000
142	A	1164	ILE	0	-0.031	-0.033	26.318	0.006	0.006	0.000	0.000	0.000
143	A	1165	GLY	0	0.008	0.005	29.705	-0.003	-0.003	0.000	0.000	0.000
144	A	1166	ASN	0	-0.055	-0.034	33.449	0.004	0.004	0.000	0.000	0.000
145	A	1167	ALA	0	-0.025	0.013	30.151	-0.001	-0.001	0.000	0.000	0.000
146	A	1168	ASP	-1	-0.791	-0.897	32.199	-0.007	-0.007	0.000	0.000	0.000
147	A	1169	ILE	0	0.024	-0.004	30.263	-0.001	-0.001	0.000	0.000	0.000
148	A	1170	SER	0	0.004	0.010	29.628	0.002	0.002	0.000	0.000	0.000
149	A	1171	GLU	-1	-0.854	-0.927	29.894	-0.026	-0.026	0.000	0.000	0.000
150	A	1172	MET	0	-0.020	-0.002	25.877	-0.006	-0.006	0.000	0.000	0.000
151	A	1173	GLN	0	-0.010	-0.003	25.177	-0.002	-0.002	0.000	0.000	0.000
152	A	1174	THR	0	-0.071	-0.027	25.605	0.001	0.001	0.000	0.000	0.000
153	A	1175	ILE	0	-0.025	-0.031	22.932	-0.004	-0.004	0.000	0.000	0.000
154	A	1176	SER	0	-0.034	-0.015	21.370	-0.008	-0.008	0.000	0.000	0.000
155	A	1177	PHE	0	-0.002	-0.003	17.524	0.002	0.002	0.000	0.000	0.000
156	A	1178	ILE	0	0.010	-0.007	20.039	0.003	0.003	0.000	0.000	0.000
157	A	1179	PRO	0	0.022	-0.012	22.327	0.000	0.000	0.000	0.000	0.000
158	A	1180	ASP	-1	-0.910	-0.953	21.706	0.074	0.074	0.000	0.000	0.000
159	A	1181	PHE	0	-0.039	-0.028	16.446	0.004	0.004	0.000	0.000	0.000
160	A	1182	ALA	0	-0.020	0.015	20.611	-0.005	-0.005	0.000	0.000	0.000
161	A	1183	VAL	0	-0.001	0.001	21.830	0.008	0.008	0.000	0.000	0.000
162	A	1184	ALA	0	-0.004	0.002	24.661	-0.008	-0.008	0.000	0.000	0.000
163	A	1185	ILE	0	-0.027	-0.007	26.169	0.005	0.005	0.000	0.000	0.000
164	A	1186	PRO	0	0.036	0.018	29.253	-0.004	-0.004	0.000	0.000	0.000
165	A	1187	THR	0	-0.029	-0.049	31.728	-0.004	-0.004	0.000	0.000	0.000
166	A	1188	PHE	0	0.089	0.026	28.787	0.002	0.002	0.000	0.000	0.000
167	A	1189	ARG	1	0.896	0.962	29.188	-0.004	-0.004	0.000	0.000	0.000
168	A	1190	GLU	-1	-0.790	-0.877	29.187	0.007	0.007	0.000	0.000	0.000
169	A	1191	LEU	0	0.034	0.032	23.898	0.005	0.005	0.000	0.000	0.000
170	A	1192	GLY	0	-0.007	-0.009	23.967	0.002	0.002	0.000	0.000	0.000
171	A	1193	THR	0	-0.086	-0.063	23.513	0.007	0.007	0.000	0.000	0.000
172	A	1194	ILE	0	0.039	0.019	22.066	0.009	0.009	0.000	0.000	0.000
173	A	1195	GLN	0	-0.003	0.002	18.394	0.003	0.003	0.000	0.000	0.000
174	A	1196	GLN	0	0.031	0.018	15.205	-0.017	-0.017	0.000	0.000	0.000
175	A	1197	VAL	0	0.064	0.033	16.537	0.015	0.015	0.000	0.000	0.000
176	A	1198	ILE	0	-0.030	-0.004	15.811	0.010	0.010	0.000	0.000	0.000
177	A	1199	SER	0	0.021	0.002	13.238	-0.013	-0.013	0.000	0.000	0.000
178	A	1200	GLU	-1	-0.902	-0.966	11.931	0.196	0.196	0.000	0.000	0.000
179	A	1201	ARG	1	0.876	0.933	12.476	-0.057	-0.057	0.000	0.000	0.000
180	A	1202	VAL	0	0.005	-0.007	8.852	0.013	0.013	0.000	0.000	0.000
181	A	1203	ILE	0	-0.061	-0.034	7.846	0.048	0.048	0.000	0.000	0.000
182	A	1204	GLN	0	-0.031	0.009	8.199	0.152	0.152	0.000	0.000	0.000
183	A	1205	LEU	0	-0.012	0.006	10.190	0.047	0.047	0.000	0.000	0.000
184	A	1206	ASN	0	-0.013	-0.009	5.600	-0.284	-0.284	0.000	0.000	0.000
185	A	1207	ARG	1	0.972	0.970	5.726	0.386	0.386	0.000	0.000	0.000
186	A	1208	GLU	-1	-0.915	-0.953	7.150	0.717	0.717	0.000	0.000	0.000
187	A	1209	GLU	-1	-0.853	-0.924	9.851	0.183	0.183	0.000	0.000	0.000
188	A	1210	LEU	0	-0.017	-0.027	10.149	-0.073	-0.073	0.000	0.000	0.000
189	A	1211	SER	0	-0.046	-0.009	12.178	-0.053	-0.053	0.000	0.000	0.000
190	A	1212	SER	0	-0.067	-0.035	14.131	-0.031	-0.031	0.000	0.000	0.000
191	A	1213	LEU	0	-0.062	-0.004	15.725	-0.014	-0.014	0.000	0.000	0.000
192	A	1214	LYS	1	0.897	0.940	17.605	-0.073	-0.073	0.000	0.000	0.000
193	A	1215	PRO	0	0.021	0.031	19.570	0.005	0.005	0.000	0.000	0.000
194	A	1216	ILE	0	-0.001	0.000	21.607	0.002	0.002	0.000	0.000	0.000
195	A	1217	LEU	0	-0.014	-0.010	24.229	-0.007	-0.007	0.000	0.000	0.000
196	A	1218	THR	0	0.002	-0.020	27.676	0.003	0.003	0.000	0.000	0.000
197	A	1219	PRO	0	-0.033	-0.015	30.534	0.001	0.001	0.000	0.000	0.000
198	A	1220	SER	0	-0.002	0.011	32.507	0.000	0.000	0.000	0.000	0.000
199	A	1221	NME	0	0.034	0.031	34.277	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1023:ACE)