FMO DATABASE

FMODB ID: 9MRL2

Calculation Name: 2CIU-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CIU

Chain ID: A

ChEMBL ID:

UniProt ID: P53220

Base Structure: X-ray

Registration Date: 2025-07-08

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

DOI:

Apendix: None

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1062055.421158
FMO2-HF: Nuclear repulsion	1011653.161707
FMO2-HF: Total energy	-50402.259451
FMO2-MP2: Total energy	-50549.157771

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:103:SER)

Summations of interaction energy for fragment #1(A:103: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.
1.236	1.811	0.75	0.444	-1.769	-0.004

Interaction energy analysis for fragmet #1(A:103:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.130 / q_NPA : 0.068

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].
4	A	105	ASP	0	0.151	0.017	3.875	-2.659	-1.715	-0.004	-0.439	-0.501	0.001
5	A	105	ASP	-1	-0.852	-0.752	5.747	2.327	2.327	0.000	0.000	0.000	0.000
6	A	106	THR	0	0.059	-0.086	3.466	-0.468	-0.399	0.024	0.095	-0.188	0.000
7	A	106	THR	0	0.004	0.085	2.754	-0.163	0.589	0.615	-0.597	-0.769	-0.006
8	A	107	GLN	0	0.078	-0.094	4.274	0.036	0.225	-0.001	-0.096	-0.092	0.000
9	A	107	GLN	0	-0.058	0.131	2.823	3.598	2.219	0.116	1.481	-0.219	0.001
10	A	108	LEU	0	0.061	-0.107	6.147	0.137	0.137	0.000	0.000	0.000	0.000
11	A	108	LEU	0	-0.120	0.103	7.999	0.054	0.054	0.000	0.000	0.000	0.000
12	A	109	PHE	0	0.146	-0.078	7.897	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	109	PHE	0	-0.060	0.091	8.173	0.067	0.067	0.000	0.000	0.000	0.000
14	A	110	ASN	0	0.090	-0.067	8.319	0.130	0.130	0.000	0.000	0.000	0.000
15	A	110	ASN	0	-0.078	0.063	7.398	0.265	0.265	0.000	0.000	0.000	0.000
16	A	111	ARG	0	0.121	-0.069	10.021	0.065	0.065	0.000	0.000	0.000	0.000
17	A	111	ARG	1	0.744	1.020	10.841	0.432	0.432	0.000	0.000	0.000	0.000
18	A	112	ALA	0	0.115	-0.095	11.969	0.019	0.019	0.000	0.000	0.000	0.000
19	A	112	ALA	0	-0.062	0.095	12.859	0.025	0.025	0.000	0.000	0.000	0.000
20	A	113	VAL	0	0.085	-0.119	13.138	0.039	0.039	0.000	0.000	0.000	0.000
21	A	113	VAL	0	-0.072	0.127	12.711	0.007	0.007	0.000	0.000	0.000	0.000
22	A	114	SER	0	0.035	-0.113	14.313	0.053	0.053	0.000	0.000	0.000	0.000
23	A	114	SER	0	-0.053	0.072	13.803	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	115	MET	0	0.075	-0.094	16.161	0.012	0.012	0.000	0.000	0.000	0.000
25	A	115	MET	0	-0.093	0.085	16.669	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	116	VAL	0	0.032	-0.084	17.876	0.013	0.013	0.000	0.000	0.000	0.000
27	A	116	VAL	0	-0.086	0.085	17.981	0.006	0.006	0.000	0.000	0.000	0.000
28	A	117	GLU	0	0.175	-0.092	18.855	0.027	0.027	0.000	0.000	0.000	0.000
29	A	117	GLU	-1	-0.970	-0.808	19.061	-0.243	-0.243	0.000	0.000	0.000	0.000
30	A	118	LYS	0	-0.005	-0.141	20.324	0.015	0.015	0.000	0.000	0.000	0.000
31	A	118	LYS	1	0.756	1.020	17.424	0.321	0.321	0.000	0.000	0.000	0.000
32	A	119	ASN	0	0.128	-0.056	22.086	0.002	0.002	0.000	0.000	0.000	0.000
33	A	119	ASN	0	-0.079	0.080	23.155	0.010	0.010	0.000	0.000	0.000	0.000
34	A	120	LYS	0	0.095	-0.095	24.298	0.008	0.008	0.000	0.000	0.000	0.000
35	A	120	LYS	1	0.799	1.032	28.619	0.088	0.088	0.000	0.000	0.000	0.000
36	A	121	ASP	0	0.141	-0.111	27.778	0.005	0.005	0.000	0.000	0.000	0.000
37	A	121	ASP	-1	-0.893	-0.783	28.168	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	122	ILE	0	0.048	-0.104	24.583	0.014	0.014	0.000	0.000	0.000	0.000
39	A	122	ILE	0	-0.091	0.115	22.634	0.001	0.001	0.000	0.000	0.000	0.000
40	A	123	ARG	0	0.168	-0.095	26.060	0.015	0.015	0.000	0.000	0.000	0.000
41	A	123	ARG	1	0.630	0.916	23.327	0.121	0.121	0.000	0.000	0.000	0.000
42	A	124	SER	0	0.047	-0.068	26.847	0.004	0.004	0.000	0.000	0.000	0.000
43	A	124	SER	0	-0.027	0.090	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	125	LEU	0	0.046	-0.098	28.878	0.004	0.004	0.000	0.000	0.000	0.000
45	A	125	LEU	0	-0.090	0.081	27.720	0.002	0.002	0.000	0.000	0.000	0.000
46	A	126	LEU	0	0.048	-0.108	26.417	0.014	0.014	0.000	0.000	0.000	0.000
47	A	126	LEU	0	-0.086	0.083	23.104	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	127	GLN	0	0.082	-0.055	27.798	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	127	GLN	0	-0.102	0.081	31.669	0.001	0.001	0.000	0.000	0.000	0.000
50	A	128	CYS	0	0.131	-0.116	28.124	0.006	0.006	0.000	0.000	0.000	0.000
51	A	128	CYS	0	-0.214	0.068	26.740	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	129	ASP	0	0.119	-0.033	29.273	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	129	ASP	-1	-0.952	-0.824	30.371	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	130	ASP	0	0.033	-0.120	30.458	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	130	ASP	-1	-0.851	-0.768	28.252	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	131	GLY	0	0.061	-0.075	31.070	0.008	0.008	0.000	0.000	0.000	0.000
57	A	132	ILE	0	0.072	0.012	33.316	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	132	ILE	0	-0.034	0.112	37.393	0.001	0.001	0.000	0.000	0.000	0.000
59	A	133	THR	0	-0.029	-0.121	34.335	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	133	THR	0	-0.025	0.095	33.747	0.003	0.003	0.000	0.000	0.000	0.000
61	A	134	GLY	0	0.008	-0.093	30.212	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	135	LYS	0	0.105	0.028	26.994	0.014	0.014	0.000	0.000	0.000	0.000
63	A	135	LYS	1	0.829	1.035	24.157	0.169	0.169	0.000	0.000	0.000	0.000
64	A	136	GLU	0	0.100	-0.110	26.980	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	136	GLU	-1	-0.868	-0.772	26.145	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	137	ARG	0	0.063	-0.078	23.041	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	137	ARG	1	0.882	1.066	22.560	0.137	0.137	0.000	0.000	0.000	0.000
68	A	138	LEU	0	0.036	-0.072	21.792	0.015	0.015	0.000	0.000	0.000	0.000
69	A	138	LEU	0	-0.065	0.077	20.895	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	139	LYS	0	0.141	-0.082	19.485	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	139	LYS	1	0.717	1.000	19.768	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.080	-0.120	16.383	0.016	0.016	0.000	0.000	0.000	0.000
73	A	140	ALA	0	-0.065	0.105	15.724	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	141	TYR	0	-0.001	-0.117	14.721	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	141	TYR	0	-0.109	0.066	16.666	0.009	0.009	0.000	0.000	0.000	0.000
76	A	142	GLY	0	0.064	-0.078	14.307	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	143	GLU	0	0.141	0.002	14.808	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	143	GLU	-1	-0.948	-0.814	17.184	0.381	0.381	0.000	0.000	0.000	0.000
79	A	144	LEU	0	0.055	-0.117	17.842	0.044	0.044	0.000	0.000	0.000	0.000
80	A	144	LEU	0	-0.058	0.111	20.595	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	145	ILE	0	0.040	-0.095	21.015	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	145	ILE	0	-0.093	0.087	20.215	0.009	0.009	0.000	0.000	0.000	0.000
83	A	146	THR	0	0.063	-0.074	22.926	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	146	THR	0	0.000	0.083	26.786	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	147	ASN	0	0.075	-0.037	26.254	0.017	0.017	0.000	0.000	0.000	0.000
86	A	147	ASN	0	-0.065	0.055	27.786	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	148	ASP	0	0.103	-0.083	28.923	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	148	ASP	-1	-0.985	-0.840	31.467	0.149	0.149	0.000	0.000	0.000	0.000
89	A	149	LYS	0	0.076	-0.112	30.575	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	149	LYS	1	0.763	1.018	31.262	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	150	TRP	0	0.072	-0.079	28.747	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	150	TRP	0	0.013	0.119	25.104	0.001	0.001	0.000	0.000	0.000	0.000
93	A	151	THR	0	0.093	-0.053	25.839	0.020	0.020	0.000	0.000	0.000	0.000
94	A	151	THR	0	-0.036	0.067	24.303	0.000	0.000	0.000	0.000	0.000	0.000
95	A	152	ARG	0	0.074	-0.086	22.313	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	152	ARG	1	0.758	1.008	21.434	-0.225	-0.225	0.000	0.000	0.000	0.000
97	A	153	ASN	0	0.047	-0.067	18.097	0.009	0.009	0.000	0.000	0.000	0.000
98	A	153	ASN	0	-0.082	0.064	15.821	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	154	ARG	0	0.053	-0.106	16.263	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	154	ARG	1	0.848	1.046	15.398	-0.434	-0.434	0.000	0.000	0.000	0.000
101	A	155	PRO	0	0.003	-0.102	11.581	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	156	ILE	0	0.138	0.009	9.945	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	156	ILE	0	-0.093	0.122	8.477	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	157	VAL	0	-0.009	-0.125	8.434	0.317	0.317	0.000	0.000	0.000	0.000
105	A	157	VAL	0	-0.043	0.107	8.759	0.016	0.016	0.000	0.000	0.000	0.000
106	A	158	SER	0	0.037	-0.095	9.727	-0.305	-0.305	0.000	0.000	0.000	0.000
107	A	158	SER	0	-0.069	0.036	9.576	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	159	THR	0	0.052	-0.020	11.523	0.262	0.262	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.018	0.056	15.838	0.003	0.003	0.000	0.000	0.000	0.000
110	A	160	LYS	0	0.028	-0.126	13.807	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	160	LYS	1	0.767	1.010	8.939	-1.991	-1.991	0.000	0.000	0.000	0.000
112	A	161	LYS	0	0.148	-0.068	14.787	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	161	LYS	1	0.826	1.036	18.925	-0.332	-0.332	0.000	0.000	0.000	0.000
114	A	162	LEU	0	0.013	-0.101	18.297	0.003	0.003	0.000	0.000	0.000	0.000
115	A	162	LEU	0	0.006	0.136	18.124	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	163	ASP	0	0.043	-0.069	20.097	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	163	ASP	-1	-0.780	-0.774	21.367	0.224	0.224	0.000	0.000	0.000	0.000
118	A	164	LYS	0	0.086	-0.091	22.745	0.013	0.013	0.000	0.000	0.000	0.000
119	A	164	LYS	1	0.899	1.062	27.077	-0.143	-0.143	0.000	0.000	0.000	0.000
120	A	165	GLU	0	0.042	-0.106	23.616	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	165	GLU	-1	-0.849	-0.798	22.424	0.142	0.142	0.000	0.000	0.000	0.000
122	A	166	GLY	0	0.002	-0.075	22.258	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	167	ARG	0	0.087	0.005	18.515	0.040	0.040	0.000	0.000	0.000	0.000
124	A	167	ARG	1	0.744	1.001	16.640	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	168	THR	0	0.023	-0.106	15.037	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	168	THR	0	-0.024	0.082	13.627	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	169	HIS	0	0.105	-0.070	15.172	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	169	HIS	1	0.675	0.922	17.433	-0.291	-0.291	0.000	0.000	0.000	0.000
129	A	170	HIS	0	0.097	-0.077	12.167	0.073	0.073	0.000	0.000	0.000	0.000
130	A	170	HIS	0	-0.126	0.066	8.516	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	171	TYR	0	0.054	-0.096	13.597	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	171	TYR	0	-0.171	0.050	16.514	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	172	MET	0	0.169	-0.077	12.570	0.139	0.139	0.000	0.000	0.000	0.000
134	A	172	MET	0	-0.124	0.096	8.521	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	173	ARG	0	0.025	-0.128	13.747	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.799	1.046	16.879	-0.277	-0.277	0.000	0.000	0.000	0.000
137	A	174	PHE	0	0.010	-0.069	14.750	0.088	0.088	0.000	0.000	0.000	0.000
138	A	174	PHE	0	-0.059	0.070	13.843	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	175	HIS	0	0.091	-0.113	15.977	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	175	HIS	0	-0.057	0.111	18.608	0.029	0.029	0.000	0.000	0.000	0.000
141	A	176	VAL	0	0.107	-0.077	17.634	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	176	VAL	0	-0.080	0.086	17.794	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	177	GLU	0	0.085	-0.100	20.063	0.010	0.010	0.000	0.000	0.000	0.000
144	A	177	GLU	-1	-0.849	-0.743	22.123	0.045	0.045	0.000	0.000	0.000	0.000
145	A	178	SER	0	0.053	-0.069	23.134	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	178	SER	0	-0.013	0.039	26.274	0.004	0.004	0.000	0.000	0.000	0.000
147	A	179	LYS	0	0.030	-0.104	26.130	0.013	0.013	0.000	0.000	0.000	0.000
148	A	179	LYS	1	0.786	0.996	28.633	0.058	0.058	0.000	0.000	0.000	0.000
149	A	180	LYS	0	0.022	-0.096	29.140	0.005	0.005	0.000	0.000	0.000	0.000
150	A	180	LYS	1	0.845	1.033	30.936	0.015	0.015	0.000	0.000	0.000	0.000
151	A	181	LYS	0	0.003	-0.108	28.401	0.008	0.008	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.747	0.991	27.961	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	182	ILE	0	0.093	-0.089	24.603	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	182	ILE	0	-0.063	0.123	23.025	0.003	0.003	0.000	0.000	0.000	0.000
155	A	183	ALA	0	0.116	-0.115	23.223	0.009	0.009	0.000	0.000	0.000	0.000
156	A	183	ALA	0	-0.068	0.106	22.347	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	184	LEU	0	0.072	-0.107	21.080	0.007	0.007	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.115	0.098	20.001	0.003	0.003	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.036	-0.123	18.492	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.067	0.114	17.582	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	186	HIS	0	0.146	-0.077	18.118	0.046	0.046	0.000	0.000	0.000	0.000
162	A	186	HIS	0	-0.088	0.101	20.079	0.017	0.017	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.086	-0.108	15.490	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.118	0.100	12.955	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	188	GLU	0	0.125	-0.095	15.981	0.088	0.088	0.000	0.000	0.000	0.000
166	A	188	GLU	-1	-0.917	-0.760	18.211	0.214	0.214	0.000	0.000	0.000	0.000
167	A	189	ALA	0	0.097	-0.108	13.909	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	189	ALA	0	-0.068	0.103	13.132	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	190	LYS	0	0.041	-0.079	14.307	0.101	0.101	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.687	0.945	15.997	-0.177	-0.177	0.000	0.000	0.000	0.000
171	A	191	GLU	0	0.144	-0.098	12.499	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	191	GLU	-1	-0.882	-0.750	12.057	0.233	0.233	0.000	0.000	0.000	0.000
173	A	192	SER	0	0.055	-0.112	13.340	0.034	0.034	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.033	0.083	14.829	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	193	LYS	0	-0.073	-0.124	15.229	0.010	0.010	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.769	1.001	15.348	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	194	GLN	0	0.184	-0.070	17.693	0.004	0.004	0.000	0.000	0.000	0.000
178	A	194	GLN	0	-0.098	0.092	19.696	0.018	0.018	0.000	0.000	0.000	0.000
179	A	195	ASN	0	0.070	-0.066	15.591	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	195	ASN	0	-0.124	0.025	14.723	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	196	TYR	0	0.143	-0.054	11.809	0.117	0.117	0.000	0.000	0.000	0.000
182	A	196	TYR	0	-0.128	0.041	5.908	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	197	GLN	0	0.069	-0.090	9.989	0.022	0.022	0.000	0.000	0.000	0.000
184	A	197	GLN	0	-0.069	0.102	10.723	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	198	PRO	0	-0.026	-0.111	9.457	0.091	0.091	0.000	0.000	0.000	0.000
186	A	199	ASP	0	0.171	0.020	12.346	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	199	ASP	-1	-0.877	-0.745	17.054	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.012	-0.127	15.917	0.083	0.083	0.000	0.000	0.000	0.000
189	A	200	PHE	0	-0.049	0.085	11.907	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	201	ILE	0	0.115	-0.081	16.684	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.117	0.076	17.963	0.002	0.002	0.000	0.000	0.000	0.000
192	A	202	ASN	0	0.148	-0.061	19.061	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	202	ASN	0	-0.163	0.030	20.726	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	203	MET	0	0.155	-0.091	19.014	0.038	0.038	0.000	0.000	0.000	0.000
195	A	203	MET	0	-0.163	0.090	16.579	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.025	-0.081	20.118	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.092	0.071	23.117	0.012	0.012	0.000	0.000	0.000	0.000
198	A	205	VAL	0	0.105	-0.123	21.107	0.023	0.023	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.064	0.117	21.067	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	206	ASP	0	0.140	-0.067	23.223	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	206	ASP	-1	-0.847	-0.756	25.022	0.096	0.096	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.034	-0.128	25.079	0.009	0.009	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.054	0.134	25.597	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	PRO	0	0.038	-0.090	27.469	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	GLY	0	0.031	0.008	30.613	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	210	GLU	0	0.021	0.010	31.195	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.863	-0.788	30.230	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	LYS	0	0.122	-0.080	31.397	0.010	0.010	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.866	1.061	32.038	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	212	ARG	0	0.109	-0.080	27.974	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.666	0.946	26.372	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.088	-0.123	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.138	0.073	25.090	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.096	-0.091	24.516	0.004	0.004	0.000	0.000	0.000	0.000
215	A	214	TYR	0	-0.128	0.070	24.498	0.003	0.003	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.108	-0.076	21.655	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	215	LEU	0	-0.081	0.081	19.845	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	216	ILE	0	0.051	-0.111	21.345	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	216	ILE	0	-0.092	0.106	18.636	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	217	LYS	0	0.086	-0.109	22.703	0.026	0.026	0.000	0.000	0.000	0.000
221	A	217	LYS	1	0.859	1.058	27.035	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	PRO	0	-0.022	-0.084	24.094	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	219	LYS	0	0.119	0.046	24.776	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	219	LYS	1	0.893	1.067	25.362	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	220	LEU	0	0.010	-0.124	26.749	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	220	LEU	0	-0.065	0.110	27.052	0.002	0.002	0.000	0.000	0.000	0.000
227	A	221	HIS	0	0.060	-0.092	28.375	0.013	0.013	0.000	0.000	0.000	0.000
228	A	221	HIS	0	-0.091	0.084	29.719	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	222	PRO	0	0.047	-0.104	30.663	0.000	0.000	0.000	0.000	0.000	0.000
230	A	223	VAL	0	0.135	0.012	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	223	VAL	0	-0.040	0.127	37.109	0.001	0.001	0.000	0.000	0.000	0.000
232	A	224	SER	0	0.006	-0.063	36.948	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	224	SER	0	-0.025	0.082	37.542	0.001	0.001	0.000	0.000	0.000	0.000
234	A	225	ASN	0	-0.049	-0.143	34.135	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	225	ASN	0	0.054	0.051	31.700	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:SER)