FMO DATABASE

FMODB ID: 4QNVN

Calculation Name: 2UWI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYL3

Base Structure: X-ray

Registration Date: 2025-07-11

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	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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-888978.338162
FMO2-HF: Nuclear repulsion	834627.756504
FMO2-HF: Total energy	-54350.581659
FMO2-MP2: Total energy	-54490.992996

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:22:CYS)

Summations of interaction energy for fragment #1(A:22:CYS)

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.
0.951	2.758	0.063	-0.139	-1.732	-0.002

Interaction energy analysis for fragmet #1(A:22:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.180 / q_NPA : 0.010

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	23	GLU	-1	-0.982	-0.823	4.375	-0.079	0.269	0.000	-0.123	-0.226	0.000
5	A	24	GLN	0	0.074	-0.107	3.841	-1.645	-0.566	-0.011	-0.585	-0.482	0.001
6	A	24	GLN	0	-0.033	0.109	4.540	0.388	0.443	-0.001	-0.007	-0.048	0.000
7	A	25	GLY	0	-0.028	-0.114	6.673	0.555	0.555	0.000	0.000	0.000	0.000
8	A	26	VAL	0	0.041	-0.023	6.701	0.375	0.375	0.000	0.000	0.000	0.000
9	A	26	VAL	0	-0.067	0.142	6.336	0.031	0.031	0.000	0.000	0.000	0.000
10	A	27	SER	0	0.011	-0.108	4.520	0.766	0.841	-0.002	-0.005	-0.068	0.000
11	A	27	SER	0	-0.021	0.078	3.495	0.098	-0.171	0.007	0.563	-0.300	-0.002
12	A	28	TYR	0	0.048	-0.085	3.760	-2.289	-2.299	0.045	0.058	-0.093	-0.001
13	A	28	TYR	0	-0.072	0.079	5.751	0.418	0.468	-0.001	-0.007	-0.040	0.000
14	A	29	TYR	0	0.156	-0.089	4.137	-0.032	0.262	0.027	-0.048	-0.273	0.000
15	A	29	TYR	0	-0.047	0.123	4.185	-0.106	0.035	0.001	-0.043	-0.100	0.000
16	A	30	ASN	0	0.050	-0.093	4.920	0.253	0.317	-0.001	-0.017	-0.046	0.000
17	A	30	ASN	0	-0.072	0.085	8.536	0.151	0.151	0.000	0.000	0.000	0.000
18	A	31	SER	0	0.048	-0.089	8.419	0.240	0.240	0.000	0.000	0.000	0.000
19	A	31	SER	0	-0.031	0.060	10.598	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.080	-0.070	10.718	0.135	0.135	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.095	0.084	13.767	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	33	GLU	0	-0.009	-0.134	11.544	0.102	0.102	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.892	-0.816	10.865	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.010	-0.110	9.519	0.069	0.069	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.071	0.108	10.711	0.021	0.021	0.000	0.000	0.000	0.000
26	A	35	LYS	0	0.090	-0.101	7.192	0.384	0.384	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.868	1.056	8.283	0.074	0.074	0.000	0.000	0.000	0.000
28	A	36	CYS	0	0.058	-0.126	3.828	-0.707	-0.753	0.001	0.088	-0.043	0.000
29	A	37	CYS	0	0.093	-0.086	4.773	0.692	0.718	-0.002	-0.013	-0.013	0.000
30	A	37	CYS	0	-0.253	0.136	7.872	0.053	0.053	0.000	0.000	0.000	0.000
31	A	38	LYS	0	0.135	-0.094	6.242	-0.894	-0.894	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.875	1.095	8.925	0.221	0.221	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.058	-0.086	8.361	0.048	0.048	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.093	0.093	7.042	0.026	0.026	0.000	0.000	0.000	0.000
35	A	40	CYS	0	0.121	-0.135	9.451	0.131	0.131	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.252	0.235	14.107	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	41	LYS	0	0.061	-0.072	13.194	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.887	1.071	14.728	0.352	0.352	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.000	-0.082	14.967	0.036	0.036	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.036	0.010	17.813	0.040	0.040	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.028	0.013	18.289	0.051	0.051	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.092	0.010	16.909	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.095	-0.077	16.984	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.034	0.098	18.626	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.096	-0.073	15.258	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.100	0.049	14.298	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	47	ASP	0	0.068	-0.119	16.242	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-1.021	-0.859	19.418	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.001	-0.140	17.457	0.011	0.011	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.023	0.130	18.010	0.002	0.002	0.000	0.000	0.000	0.000
51	A	49	ARG	0	0.066	-0.071	13.904	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.894	1.033	13.844	0.580	0.580	0.000	0.000	0.000	0.000
53	A	50	CYS	0	0.030	-0.050	11.719	0.060	0.060	0.000	0.000	0.000	0.000
54	A	51	ASP	0	0.108	-0.094	13.133	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.888	-0.805	16.477	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	52	LYS	0	0.076	-0.119	14.120	0.017	0.017	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.797	1.020	15.094	0.110	0.110	0.000	0.000	0.000	0.000
58	A	53	TYR	0	0.046	-0.069	15.766	0.064	0.064	0.000	0.000	0.000	0.000
59	A	53	TYR	0	-0.097	0.077	18.859	0.009	0.009	0.000	0.000	0.000	0.000
60	A	54	SER	0	-0.027	-0.097	15.760	0.057	0.057	0.000	0.000	0.000	0.000
61	A	54	SER	0	-0.015	0.074	16.691	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	55	ASP	0	0.146	-0.086	12.045	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	55	ASP	-1	-0.930	-0.823	10.257	-0.450	-0.450	0.000	0.000	0.000	0.000
64	A	56	THR	0	0.000	-0.086	11.505	0.065	0.065	0.000	0.000	0.000	0.000
65	A	56	THR	0	-0.068	0.014	10.352	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	57	ILE	0	0.031	-0.107	13.126	0.031	0.031	0.000	0.000	0.000	0.000
67	A	57	ILE	0	-0.060	0.134	17.028	0.006	0.006	0.000	0.000	0.000	0.000
68	A	58	CYS	0	0.055	-0.126	16.331	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	59	GLY	0	0.065	-0.056	17.171	0.048	0.048	0.000	0.000	0.000	0.000
70	A	60	HIS	0	0.109	-0.006	20.418	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	60	HIS	0	-0.100	0.084	22.612	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	61	CYS	0	0.101	-0.130	22.761	0.006	0.006	0.000	0.000	0.000	0.000
73	A	61	CYS	0	-0.258	0.229	21.858	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	62	PRO	0	-0.003	-0.074	23.781	0.021	0.021	0.000	0.000	0.000	0.000
75	A	63	SER	0	0.125	0.059	27.364	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	63	SER	0	-0.027	0.085	31.581	0.005	0.005	0.000	0.000	0.000	0.000
77	A	64	ASP	0	0.010	-0.120	30.103	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	64	ASP	-1	-0.991	-0.845	31.588	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	65	THR	0	0.051	-0.097	26.275	0.002	0.002	0.000	0.000	0.000	0.000
80	A	65	THR	0	-0.081	0.019	25.446	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	66	PHE	0	0.113	-0.090	23.588	0.011	0.011	0.000	0.000	0.000	0.000
82	A	66	PHE	0	-0.110	0.099	22.432	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	67	THR	0	0.034	-0.096	18.953	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	67	THR	0	-0.070	0.067	18.018	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	68	SER	0	0.097	-0.076	19.473	0.014	0.014	0.000	0.000	0.000	0.000
86	A	68	SER	0	-0.039	0.088	19.680	0.000	0.000	0.000	0.000	0.000	0.000
87	A	69	ILE	0	-0.017	-0.112	15.370	0.043	0.043	0.000	0.000	0.000	0.000
88	A	69	ILE	0	-0.055	0.101	14.157	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	70	TYR	0	0.186	-0.065	11.517	0.100	0.100	0.000	0.000	0.000	0.000
90	A	70	TYR	0	-0.061	0.115	10.691	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	71	ASN	0	-0.015	-0.123	12.038	-0.173	-0.173	0.000	0.000	0.000	0.000
92	A	71	ASN	0	-0.083	0.068	14.223	0.034	0.034	0.000	0.000	0.000	0.000
93	A	72	ARG	0	0.079	-0.094	12.003	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	72	ARG	1	0.882	1.067	9.545	1.354	1.354	0.000	0.000	0.000	0.000
95	A	73	SER	0	0.014	-0.104	12.755	0.039	0.039	0.000	0.000	0.000	0.000
96	A	73	SER	0	0.010	0.107	16.686	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	74	PRO	0	-0.005	-0.086	16.497	0.007	0.007	0.000	0.000	0.000	0.000
98	A	75	TRP	0	0.094	0.018	18.955	0.029	0.029	0.000	0.000	0.000	0.000
99	A	75	TRP	0	-0.070	0.103	22.855	0.003	0.003	0.000	0.000	0.000	0.000
100	A	76	CYS	0	0.099	-0.110	20.582	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	77	HIS	0	0.085	-0.081	22.223	0.021	0.021	0.000	0.000	0.000	0.000
102	A	77	HIS	0	-0.106	0.083	19.101	0.023	0.023	0.000	0.000	0.000	0.000
103	A	78	SER	0	0.129	-0.042	24.138	0.006	0.006	0.000	0.000	0.000	0.000
104	A	78	SER	0	-0.047	0.049	28.617	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	79	CYS	0	0.027	-0.111	27.817	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	79	CYS	0	-0.253	0.218	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	80	ARG	0	0.071	-0.063	29.316	0.009	0.009	0.000	0.000	0.000	0.000
108	A	80	ARG	1	0.730	1.001	29.140	0.225	0.225	0.000	0.000	0.000	0.000
109	A	81	GLY	0	0.023	-0.096	31.963	0.004	0.004	0.000	0.000	0.000	0.000
110	A	82	PRO	0	0.018	-0.018	35.477	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	83	CYS	0	0.138	0.023	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	83	CYS	0	-0.239	0.197	35.920	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	84	GLY	0	0.024	-0.081	38.755	0.001	0.001	0.000	0.000	0.000	0.000
114	A	85	THR	0	0.016	0.035	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	85	THR	0	-0.031	0.055	47.021	0.000	0.000	0.000	0.000	0.000	0.000
116	A	86	ASN	0	0.135	-0.033	44.914	0.003	0.003	0.000	0.000	0.000	0.000
117	A	86	ASN	0	-0.109	0.057	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	87	ARG	0	0.040	-0.152	40.341	0.000	0.000	0.000	0.000	0.000	0.000
119	A	87	ARG	1	0.783	1.046	39.071	0.126	0.126	0.000	0.000	0.000	0.000
120	A	88	VAL	0	0.085	-0.075	39.740	0.004	0.004	0.000	0.000	0.000	0.000
121	A	88	VAL	0	-0.049	0.109	38.844	0.001	0.001	0.000	0.000	0.000	0.000
122	A	89	GLU	0	0.119	-0.112	36.289	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	89	GLU	-1	-0.943	-0.821	34.786	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	90	VAL	0	0.037	-0.113	34.807	0.004	0.004	0.000	0.000	0.000	0.000
125	A	90	VAL	0	-0.138	0.103	32.814	0.001	0.001	0.000	0.000	0.000	0.000
126	A	91	THR	0	0.026	-0.103	30.388	0.005	0.005	0.000	0.000	0.000	0.000
127	A	91	THR	0	-0.019	0.081	28.275	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	92	PRO	0	0.057	-0.039	30.830	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	93	CYS	0	0.181	0.000	29.349	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	94	THR	0	-0.033	-0.104	27.777	0.016	0.016	0.000	0.000	0.000	0.000
131	A	94	THR	0	-0.055	0.025	26.646	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	95	PRO	0	0.098	-0.048	24.005	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	96	THR	0	0.008	-0.002	21.864	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	96	THR	0	-0.026	0.089	21.116	0.003	0.003	0.000	0.000	0.000	0.000
135	A	97	THR	0	-0.010	-0.096	22.671	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	97	THR	0	-0.040	0.105	24.760	0.004	0.004	0.000	0.000	0.000	0.000
137	A	98	ASN	0	0.187	-0.041	25.304	0.014	0.014	0.000	0.000	0.000	0.000
138	A	98	ASN	0	-0.045	0.086	25.739	0.015	0.015	0.000	0.000	0.000	0.000
139	A	99	ARG	0	0.173	-0.066	27.110	0.002	0.002	0.000	0.000	0.000	0.000
140	A	99	ARG	1	0.715	0.997	31.827	0.171	0.171	0.000	0.000	0.000	0.000
141	A	100	ILE	0	-0.023	-0.145	30.766	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	100	ILE	0	-0.101	0.110	28.260	0.001	0.001	0.000	0.000	0.000	0.000
143	A	101	CYS	0	0.124	-0.136	31.926	0.009	0.009	0.000	0.000	0.000	0.000
144	A	102	HIS	0	0.043	-0.109	35.526	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	102	HIS	0	-0.067	0.094	32.648	0.002	0.002	0.000	0.000	0.000	0.000
146	A	103	CYS	0	0.176	-0.080	37.312	0.003	0.003	0.000	0.000	0.000	0.000
147	A	103	CYS	0	-0.201	0.177	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	104	ASP	0	0.108	-0.048	40.895	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	104	ASP	-1	-0.868	-0.806	44.309	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	105	SER	0	0.043	-0.079	43.431	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	105	SER	0	-0.052	0.063	44.452	0.001	0.001	0.000	0.000	0.000	0.000
152	A	106	ASN	0	0.025	-0.122	44.808	0.003	0.003	0.000	0.000	0.000	0.000
153	A	106	ASN	0	-0.069	0.087	48.071	0.003	0.003	0.000	0.000	0.000	0.000
154	A	107	SER	0	-0.015	-0.066	45.111	0.005	0.005	0.000	0.000	0.000	0.000
155	A	107	SER	0	-0.048	0.056	44.225	0.000	0.000	0.000	0.000	0.000	0.000
156	A	108	TYR	0	0.076	-0.097	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	108	TYR	0	-0.062	0.124	42.199	0.002	0.002	0.000	0.000	0.000	0.000
158	A	109	CYS	0	0.144	-0.143	38.650	0.003	0.003	0.000	0.000	0.000	0.000
159	A	109	CYS	0	-0.292	0.244	36.791	0.000	0.000	0.000	0.000	0.000	0.000
160	A	110	LEU	0	0.072	-0.115	40.148	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	110	LEU	0	-0.106	0.117	42.289	0.001	0.001	0.000	0.000	0.000	0.000
162	A	111	LEU	0	0.164	-0.108	37.645	0.000	0.000	0.000	0.000	0.000	0.000
163	A	111	LEU	0	-0.131	0.115	35.947	0.001	0.001	0.000	0.000	0.000	0.000
164	A	112	LYS	0	0.091	-0.121	33.987	0.003	0.003	0.000	0.000	0.000	0.000
165	A	112	LYS	1	0.931	1.094	32.982	0.166	0.166	0.000	0.000	0.000	0.000
166	A	113	ALA	0	0.088	-0.079	31.434	0.001	0.001	0.000	0.000	0.000	0.000
167	A	113	ALA	0	-0.079	0.105	30.661	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	114	SER	0	0.040	-0.087	27.165	0.011	0.011	0.000	0.000	0.000	0.000
169	A	114	SER	0	-0.045	0.076	25.728	0.000	0.000	0.000	0.000	0.000	0.000
170	A	115	ASP	0	0.038	-0.113	26.446	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	115	ASP	-1	-0.830	-0.778	26.132	-0.254	-0.254	0.000	0.000	0.000	0.000
172	A	116	GLY	0	-0.027	-0.109	27.310	0.004	0.004	0.000	0.000	0.000	0.000
173	A	117	ASN	0	0.101	0.014	30.592	0.016	0.016	0.000	0.000	0.000	0.000
174	A	117	ASN	0	-0.059	0.097	31.319	0.000	0.000	0.000	0.000	0.000	0.000
175	A	118	CYS	0	0.080	-0.141	32.636	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	119	VAL	0	0.047	-0.130	36.104	0.002	0.002	0.000	0.000	0.000	0.000
177	A	119	VAL	0	-0.049	0.134	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	120	THR	0	-0.064	-0.081	37.682	0.006	0.006	0.000	0.000	0.000	0.000
179	A	120	THR	0	-0.025	0.084	40.900	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	121	CYS	0	0.167	-0.093	40.936	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	122	ALA	0	0.098	-0.115	42.924	0.002	0.002	0.000	0.000	0.000	0.000
182	A	122	ALA	0	-0.057	0.136	45.157	0.000	0.000	0.000	0.000	0.000	0.000
183	A	123	PRO	0	-0.017	-0.092	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	124	LYS	0	0.157	0.001	48.168	0.000	0.000	0.000	0.000	0.000	0.000
185	A	124	LYS	1	0.671	0.998	44.186	0.092	0.092	0.000	0.000	0.000	0.000
186	A	125	THR	0	0.005	-0.104	48.746	0.003	0.003	0.000	0.000	0.000	0.000
187	A	125	THR	0	-0.021	0.093	51.436	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	126	LYS	0	0.103	-0.081	51.961	0.000	0.000	0.000	0.000	0.000	0.000
189	A	126	LYS	1	0.861	1.082	54.876	0.055	0.055	0.000	0.000	0.000	0.000
190	A	127	CYS	0	0.102	-0.128	54.669	0.001	0.001	0.000	0.000	0.000	0.000
191	A	127	CYS	0	-0.185	0.231	54.470	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	128	GLY	0	0.022	-0.070	56.661	0.001	0.001	0.000	0.000	0.000	0.000
193	A	129	ARG	0	0.077	-0.035	60.382	0.000	0.000	0.000	0.000	0.000	0.000
194	A	129	ARG	1	0.931	1.118	63.487	0.045	0.045	0.000	0.000	0.000	0.000
195	A	130	GLY	0	0.043	-0.073	63.130	0.001	0.001	0.000	0.000	0.000	0.000
196	A	131	TYR	0	0.024	-0.021	59.289	0.001	0.001	0.000	0.000	0.000	0.000
197	A	131	TYR	0	-0.078	0.102	58.240	0.000	0.000	0.000	0.000	0.000	0.000
198	A	132	GLY	0	0.028	-0.093	56.788	0.000	0.000	0.000	0.000	0.000	0.000
199	A	133	LYS	0	0.140	-0.013	52.094	0.000	0.000	0.000	0.000	0.000	0.000
200	A	133	LYS	1	0.759	1.052	46.967	0.077	0.077	0.000	0.000	0.000	0.000
201	A	134	LYS	0	0.015	-0.138	51.894	0.002	0.002	0.000	0.000	0.000	0.000
202	A	134	LYS	1	0.852	1.062	50.918	0.055	0.055	0.000	0.000	0.000	0.000
203	A	135	GLY	0	-0.010	-0.105	47.796	0.001	0.001	0.000	0.000	0.000	0.000
204	A	136	GLU	0	0.034	-0.047	44.823	0.004	0.004	0.000	0.000	0.000	0.000
205	A	136	GLU	-1	-0.798	-0.757	43.181	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	137	ASP	0	0.055	-0.071	44.528	0.001	0.001	0.000	0.000	0.000	0.000
207	A	137	ASP	-1	-0.882	-0.834	44.423	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	138	GLU	0	0.120	-0.148	40.283	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	138	GLU	-1	-1.010	-0.808	37.202	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	139	MET	0	0.039	-0.124	39.324	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	139	MET	0	-0.113	0.105	41.168	0.000	0.000	0.000	0.000	0.000	0.000
212	A	140	GLY	0	-0.040	-0.114	41.177	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	141	ASN	0	0.073	-0.003	42.371	0.002	0.002	0.000	0.000	0.000	0.000
214	A	141	ASN	0	-0.012	0.114	45.964	0.000	0.000	0.000	0.000	0.000	0.000
215	A	142	THR	0	-0.016	-0.065	46.066	0.000	0.000	0.000	0.000	0.000	0.000
216	A	142	THR	0	-0.017	0.042	49.511	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	143	ILE	0	0.159	-0.081	49.020	0.000	0.000	0.000	0.000	0.000	0.000
218	A	143	ILE	0	-0.110	0.133	46.848	0.001	0.001	0.000	0.000	0.000	0.000
219	A	144	CYS	0	0.035	-0.140	50.626	0.001	0.001	0.000	0.000	0.000	0.000
220	A	145	LYS	0	0.103	-0.078	54.299	0.000	0.000	0.000	0.000	0.000	0.000
221	A	145	LYS	1	0.860	1.065	54.624	0.049	0.049	0.000	0.000	0.000	0.000
222	A	146	LYS	0	0.147	-0.081	56.560	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	146	LYS	1	0.868	1.084	60.934	0.039	0.039	0.000	0.000	0.000	0.000
224	A	147	CYS	0	-0.018	-0.162	60.117	0.000	0.000	0.000	0.000	0.000	0.000
225	A	147	CYS	0	-0.063	0.113	60.479	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	148	ARG	0	-0.033	-0.099	61.595	0.001	0.001	0.000	0.000	0.000	0.000
227	A	148	ARG	1	1.019	1.023	59.966	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:CYS)