FMO DATABASE

FMODB ID: KKRL3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-890177.409149
FMO2-HF: Nuclear repulsion	835825.13203
FMO2-HF: Total energy	-54352.277118
FMO2-MP2: Total energy	-54492.708302

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.
0.774	2.494	0.101	-0.086	-1.735	0

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 : 0.155 / q_NPA : 0.014

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	-0.977	-0.811	4.439	-0.002	0.348	0.001	-0.135	-0.215	0.000
5	A	24	GLN	0	0.086	-0.120	3.870	-2.223	-1.359	-0.004	-0.468	-0.393	0.003
6	A	24	GLN	0	-0.070	0.104	3.842	0.715	0.925	-0.001	-0.076	-0.132	0.000
7	A	25	GLY	0	-0.023	-0.108	6.303	0.628	0.628	0.000	0.000	0.000	0.000
8	A	26	VAL	0	0.058	-0.022	6.805	0.301	0.301	0.000	0.000	0.000	0.000
9	A	26	VAL	0	-0.063	0.137	6.629	0.016	0.016	0.000	0.000	0.000	0.000
10	A	27	SER	0	-0.009	-0.099	4.297	0.820	0.902	-0.002	-0.004	-0.076	0.000
11	A	27	SER	0	-0.044	0.066	3.433	-0.113	-0.516	0.028	0.704	-0.329	-0.002
12	A	28	TYR	0	0.032	-0.102	3.803	-2.010	-1.991	0.038	0.014	-0.070	0.000
13	A	28	TYR	0	-0.074	0.078	5.762	0.312	0.368	-0.001	-0.009	-0.046	0.000
14	A	29	TYR	0	0.175	-0.086	4.109	-0.166	0.157	0.043	-0.073	-0.293	-0.001
15	A	29	TYR	0	-0.052	0.119	4.179	-0.097	0.041	0.001	-0.045	-0.095	0.000
16	A	30	ASN	0	0.041	-0.085	4.892	0.253	0.306	-0.001	-0.019	-0.034	0.000
17	A	30	ASN	0	-0.078	0.050	8.657	0.088	0.088	0.000	0.000	0.000	0.000
18	A	31	SER	0	0.040	-0.085	8.561	0.209	0.209	0.000	0.000	0.000	0.000
19	A	31	SER	0	-0.016	0.058	10.687	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.056	-0.090	10.960	0.133	0.133	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.061	0.091	13.701	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	33	GLU	0	-0.006	-0.101	11.665	0.132	0.132	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.863	-0.792	10.941	-0.402	-0.402	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.017	-0.092	9.795	0.028	0.028	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.063	0.105	11.004	0.024	0.024	0.000	0.000	0.000	0.000
26	A	35	LYS	0	0.077	-0.103	7.392	0.306	0.306	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.824	1.040	8.381	0.350	0.350	0.000	0.000	0.000	0.000
28	A	36	CYS	0	0.086	-0.115	3.926	-0.633	-0.631	0.001	0.037	-0.040	0.000
29	A	37	CYS	0	0.062	-0.105	4.833	0.744	0.770	-0.002	-0.012	-0.012	0.000
30	A	37	CYS	0	-0.209	0.170	7.690	0.059	0.059	0.000	0.000	0.000	0.000
31	A	38	LYS	0	0.141	-0.086	6.137	-0.972	-0.972	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.844	1.064	9.299	0.495	0.495	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.080	-0.085	8.059	0.085	0.085	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.116	0.090	6.977	0.054	0.054	0.000	0.000	0.000	0.000
35	A	40	CYS	0	0.121	-0.116	9.373	0.148	0.148	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.300	0.212	14.165	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	41	LYS	0	0.093	-0.074	13.181	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.853	1.050	14.490	0.430	0.430	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.020	-0.102	14.683	0.033	0.033	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.019	0.004	17.794	0.035	0.035	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.044	0.029	18.164	0.049	0.049	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.083	0.027	16.953	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.145	-0.065	16.878	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.093	0.063	18.574	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.087	-0.068	15.126	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.111	0.037	14.136	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	47	ASP	0	0.092	-0.072	16.111	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.946	-0.826	19.719	-0.326	-0.326	0.000	0.000	0.000	0.000
49	A	48	HIS	0	0.040	-0.118	17.573	0.020	0.020	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.074	0.096	18.098	0.003	0.003	0.000	0.000	0.000	0.000
51	A	49	ARG	0	0.098	-0.066	13.833	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.899	1.046	13.568	0.661	0.661	0.000	0.000	0.000	0.000
53	A	50	CYS	0	0.048	-0.057	11.540	0.092	0.092	0.000	0.000	0.000	0.000
54	A	51	ASP	0	0.062	-0.079	12.964	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.837	-0.790	16.486	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	52	LYS	0	0.116	-0.096	13.935	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.724	0.990	15.101	0.282	0.282	0.000	0.000	0.000	0.000
58	A	53	TYR	0	0.061	-0.110	15.468	0.037	0.037	0.000	0.000	0.000	0.000
59	A	53	TYR	0	-0.070	0.093	18.872	0.011	0.011	0.000	0.000	0.000	0.000
60	A	54	SER	0	-0.018	-0.059	15.597	0.052	0.052	0.000	0.000	0.000	0.000
61	A	54	SER	0	-0.075	0.025	16.521	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	55	ASP	0	0.148	-0.099	12.014	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	55	ASP	-1	-0.915	-0.807	10.144	-0.803	-0.803	0.000	0.000	0.000	0.000
64	A	56	THR	0	-0.040	-0.092	11.418	0.105	0.105	0.000	0.000	0.000	0.000
65	A	56	THR	0	-0.029	0.036	10.264	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	57	ILE	0	0.086	-0.078	13.044	0.008	0.008	0.000	0.000	0.000	0.000
67	A	57	ILE	0	-0.080	0.113	17.038	0.009	0.009	0.000	0.000	0.000	0.000
68	A	58	CYS	0	0.064	-0.117	16.027	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	59	GLY	0	0.086	-0.064	16.968	0.048	0.048	0.000	0.000	0.000	0.000
70	A	60	HIS	0	0.082	-0.001	20.235	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	60	HIS	0	-0.070	0.079	21.998	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	61	CYS	0	0.073	-0.125	22.543	0.005	0.005	0.000	0.000	0.000	0.000
73	A	61	CYS	0	-0.249	0.224	21.503	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	62	PRO	0	0.006	-0.074	23.888	0.022	0.022	0.000	0.000	0.000	0.000
75	A	63	SER	0	0.081	0.024	27.570	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	63	SER	0	-0.028	0.053	31.811	0.005	0.005	0.000	0.000	0.000	0.000
77	A	64	ASP	0	0.050	-0.094	30.043	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	64	ASP	-1	-0.955	-0.819	31.713	-0.174	-0.174	0.000	0.000	0.000	0.000
79	A	65	THR	0	-0.024	-0.120	26.238	0.004	0.004	0.000	0.000	0.000	0.000
80	A	65	THR	0	-0.044	0.053	25.398	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	66	PHE	0	0.131	-0.070	23.527	0.008	0.008	0.000	0.000	0.000	0.000
82	A	66	PHE	0	-0.114	0.077	22.286	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	67	THR	0	0.042	-0.114	18.735	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	67	THR	0	-0.090	0.055	17.772	0.008	0.008	0.000	0.000	0.000	0.000
85	A	68	SER	0	0.124	-0.042	19.595	0.006	0.006	0.000	0.000	0.000	0.000
86	A	68	SER	0	-0.043	0.068	20.078	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	69	ILE	0	-0.045	-0.122	15.440	0.046	0.046	0.000	0.000	0.000	0.000
88	A	69	ILE	0	-0.049	0.102	14.320	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	70	TYR	0	0.181	-0.064	11.465	0.093	0.093	0.000	0.000	0.000	0.000
90	A	70	TYR	0	-0.063	0.119	10.517	0.006	0.006	0.000	0.000	0.000	0.000
91	A	71	ASN	0	-0.033	-0.093	11.848	-0.176	-0.176	0.000	0.000	0.000	0.000
92	A	71	ASN	0	-0.084	0.044	14.175	0.028	0.028	0.000	0.000	0.000	0.000
93	A	72	ARG	0	0.072	-0.087	11.713	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	72	ARG	1	0.834	1.034	8.732	1.572	1.572	0.000	0.000	0.000	0.000
95	A	73	SER	0	0.032	-0.105	12.937	0.028	0.028	0.000	0.000	0.000	0.000
96	A	73	SER	0	0.007	0.092	17.115	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	74	PRO	0	-0.011	-0.092	16.716	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	75	TRP	0	0.102	0.020	19.209	0.024	0.024	0.000	0.000	0.000	0.000
99	A	75	TRP	0	-0.068	0.099	22.913	0.004	0.004	0.000	0.000	0.000	0.000
100	A	76	CYS	0	0.090	-0.096	20.410	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	77	HIS	0	0.087	-0.090	22.075	0.024	0.024	0.000	0.000	0.000	0.000
102	A	77	HIS	0	-0.081	0.091	18.893	0.022	0.022	0.000	0.000	0.000	0.000
103	A	78	SER	0	0.124	-0.070	23.842	0.005	0.005	0.000	0.000	0.000	0.000
104	A	78	SER	0	-0.040	0.085	28.698	0.000	0.000	0.000	0.000	0.000	0.000
105	A	79	CYS	0	0.004	-0.115	27.647	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	79	CYS	0	-0.255	0.226	28.369	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	80	ARG	0	0.088	-0.050	29.079	0.007	0.007	0.000	0.000	0.000	0.000
108	A	80	ARG	1	0.723	0.981	29.672	0.206	0.206	0.000	0.000	0.000	0.000
109	A	81	GLY	0	0.032	-0.089	32.003	0.003	0.003	0.000	0.000	0.000	0.000
110	A	82	PRO	0	0.031	-0.020	35.544	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	83	CYS	0	0.120	0.001	37.741	0.002	0.002	0.000	0.000	0.000	0.000
112	A	83	CYS	0	-0.248	0.221	35.686	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	84	GLY	0	0.039	-0.067	38.533	0.002	0.002	0.000	0.000	0.000	0.000
114	A	85	THR	0	0.004	0.017	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	85	THR	0	-0.009	0.056	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	86	ASN	0	0.106	-0.007	44.393	0.004	0.004	0.000	0.000	0.000	0.000
117	A	86	ASN	0	-0.105	0.043	43.954	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	87	ARG	0	0.019	-0.134	40.192	0.002	0.002	0.000	0.000	0.000	0.000
119	A	87	ARG	1	0.799	1.016	39.098	0.111	0.111	0.000	0.000	0.000	0.000
120	A	88	VAL	0	0.098	-0.080	39.566	0.003	0.003	0.000	0.000	0.000	0.000
121	A	88	VAL	0	-0.053	0.118	38.560	0.001	0.001	0.000	0.000	0.000	0.000
122	A	89	GLU	0	0.117	-0.083	36.039	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	89	GLU	-1	-0.859	-0.782	34.822	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	90	VAL	0	0.034	-0.135	34.928	0.002	0.002	0.000	0.000	0.000	0.000
125	A	90	VAL	0	-0.097	0.103	33.148	0.001	0.001	0.000	0.000	0.000	0.000
126	A	91	THR	0	0.021	-0.088	30.445	0.004	0.004	0.000	0.000	0.000	0.000
127	A	91	THR	0	-0.018	0.066	28.366	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	92	PRO	0	0.006	-0.057	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	93	CYS	0	0.206	0.005	29.203	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	94	THR	0	-0.083	-0.112	27.480	0.017	0.017	0.000	0.000	0.000	0.000
131	A	94	THR	0	-0.012	0.049	26.333	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	95	PRO	0	0.117	-0.035	23.793	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	96	THR	0	-0.009	0.000	21.725	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	96	THR	0	-0.023	0.084	21.219	0.006	0.006	0.000	0.000	0.000	0.000
135	A	97	THR	0	0.008	-0.105	22.533	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	97	THR	0	-0.010	0.106	24.935	0.002	0.002	0.000	0.000	0.000	0.000
137	A	98	ASN	0	0.173	-0.028	25.158	0.009	0.009	0.000	0.000	0.000	0.000
138	A	98	ASN	0	-0.082	0.062	25.958	0.006	0.006	0.000	0.000	0.000	0.000
139	A	99	ARG	0	0.152	-0.059	27.087	0.004	0.004	0.000	0.000	0.000	0.000
140	A	99	ARG	1	0.646	0.951	31.660	0.168	0.168	0.000	0.000	0.000	0.000
141	A	100	ILE	0	-0.009	-0.158	30.633	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	100	ILE	0	-0.107	0.102	27.685	0.000	0.000	0.000	0.000	0.000	0.000
143	A	101	CYS	0	0.146	-0.110	31.723	0.008	0.008	0.000	0.000	0.000	0.000
144	A	102	HIS	0	0.021	-0.097	35.009	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	102	HIS	0	-0.078	0.073	32.432	0.003	0.003	0.000	0.000	0.000	0.000
146	A	103	CYS	0	0.221	-0.061	37.183	0.001	0.001	0.000	0.000	0.000	0.000
147	A	103	CYS	0	-0.219	0.183	40.652	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	104	ASP	0	0.070	-0.062	40.788	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	104	ASP	-1	-0.838	-0.781	44.508	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	105	SER	0	0.064	-0.077	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	105	SER	0	-0.032	0.080	45.024	0.001	0.001	0.000	0.000	0.000	0.000
152	A	106	ASN	0	0.003	-0.109	45.085	0.002	0.002	0.000	0.000	0.000	0.000
153	A	106	ASN	0	-0.125	0.046	48.397	0.004	0.004	0.000	0.000	0.000	0.000
154	A	107	SER	0	0.006	-0.095	45.107	0.004	0.004	0.000	0.000	0.000	0.000
155	A	107	SER	0	-0.046	0.049	44.397	0.000	0.000	0.000	0.000	0.000	0.000
156	A	108	TYR	0	0.066	-0.098	42.179	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	108	TYR	0	-0.088	0.094	42.616	0.000	0.000	0.000	0.000	0.000	0.000
158	A	109	CYS	0	0.153	-0.124	38.888	0.001	0.001	0.000	0.000	0.000	0.000
159	A	109	CYS	0	-0.298	0.222	36.783	0.000	0.000	0.000	0.000	0.000	0.000
160	A	110	LEU	0	0.077	-0.097	40.279	0.001	0.001	0.000	0.000	0.000	0.000
161	A	110	LEU	0	-0.069	0.102	42.175	0.000	0.000	0.000	0.000	0.000	0.000
162	A	111	LEU	0	0.128	-0.099	37.300	0.000	0.000	0.000	0.000	0.000	0.000
163	A	111	LEU	0	-0.118	0.106	35.905	0.001	0.001	0.000	0.000	0.000	0.000
164	A	112	LYS	0	0.083	-0.111	33.654	0.002	0.002	0.000	0.000	0.000	0.000
165	A	112	LYS	1	0.830	1.038	32.624	0.148	0.148	0.000	0.000	0.000	0.000
166	A	113	ALA	0	0.114	-0.068	31.131	0.002	0.002	0.000	0.000	0.000	0.000
167	A	113	ALA	0	-0.090	0.095	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	114	SER	0	0.044	-0.105	26.806	0.013	0.013	0.000	0.000	0.000	0.000
169	A	114	SER	0	-0.019	0.102	25.787	0.000	0.000	0.000	0.000	0.000	0.000
170	A	115	ASP	0	0.016	-0.087	26.172	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	115	ASP	-1	-0.805	-0.777	26.117	-0.232	-0.232	0.000	0.000	0.000	0.000
172	A	116	GLY	0	0.000	-0.100	27.087	0.007	0.007	0.000	0.000	0.000	0.000
173	A	117	ASN	0	0.131	0.032	30.340	0.018	0.018	0.000	0.000	0.000	0.000
174	A	117	ASN	0	-0.090	0.092	31.295	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	118	CYS	0	0.100	-0.133	32.549	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	119	VAL	0	0.053	-0.097	36.117	0.002	0.002	0.000	0.000	0.000	0.000
177	A	119	VAL	0	-0.063	0.107	34.932	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	120	THR	0	-0.043	-0.083	37.434	0.004	0.004	0.000	0.000	0.000	0.000
179	A	120	THR	0	-0.013	0.073	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	121	CYS	0	0.162	-0.096	40.775	0.000	0.000	0.000	0.000	0.000	0.000
181	A	122	ALA	0	0.071	-0.106	42.569	0.000	0.000	0.000	0.000	0.000	0.000
182	A	122	ALA	0	-0.048	0.130	45.589	0.000	0.000	0.000	0.000	0.000	0.000
183	A	123	PRO	0	-0.014	-0.090	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	124	LYS	0	0.139	0.002	48.222	0.000	0.000	0.000	0.000	0.000	0.000
185	A	124	LYS	1	0.690	1.010	43.394	0.078	0.078	0.000	0.000	0.000	0.000
186	A	125	THR	0	0.001	-0.113	48.776	0.002	0.002	0.000	0.000	0.000	0.000
187	A	125	THR	0	-0.039	0.096	51.248	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	126	LYS	0	0.114	-0.069	51.881	0.000	0.000	0.000	0.000	0.000	0.000
189	A	126	LYS	1	0.881	1.089	54.655	0.047	0.047	0.000	0.000	0.000	0.000
190	A	127	CYS	0	0.101	-0.121	54.650	0.001	0.001	0.000	0.000	0.000	0.000
191	A	127	CYS	0	-0.207	0.206	54.537	0.000	0.000	0.000	0.000	0.000	0.000
192	A	128	GLY	0	0.047	-0.066	56.837	0.000	0.000	0.000	0.000	0.000	0.000
193	A	129	ARG	0	0.042	-0.040	60.632	0.000	0.000	0.000	0.000	0.000	0.000
194	A	129	ARG	1	0.947	1.112	63.715	0.036	0.036	0.000	0.000	0.000	0.000
195	A	130	GLY	0	0.061	-0.064	63.442	0.001	0.001	0.000	0.000	0.000	0.000
196	A	131	TYR	0	0.005	-0.021	59.517	0.002	0.002	0.000	0.000	0.000	0.000
197	A	131	TYR	0	-0.072	0.094	58.486	0.000	0.000	0.000	0.000	0.000	0.000
198	A	132	GLY	0	0.047	-0.089	56.791	0.000	0.000	0.000	0.000	0.000	0.000
199	A	133	LYS	0	0.145	-0.002	52.179	0.001	0.001	0.000	0.000	0.000	0.000
200	A	133	LYS	1	0.730	1.016	47.599	0.061	0.061	0.000	0.000	0.000	0.000
201	A	134	LYS	0	-0.010	-0.132	51.976	0.003	0.003	0.000	0.000	0.000	0.000
202	A	134	LYS	1	0.882	1.073	51.034	0.039	0.039	0.000	0.000	0.000	0.000
203	A	135	GLY	0	0.021	-0.098	47.799	0.002	0.002	0.000	0.000	0.000	0.000
204	A	136	GLU	0	0.058	0.002	44.882	0.002	0.002	0.000	0.000	0.000	0.000
205	A	136	GLU	-1	-0.813	-0.758	43.875	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	137	ASP	0	0.057	-0.080	44.111	0.003	0.003	0.000	0.000	0.000	0.000
207	A	137	ASP	-1	-0.877	-0.831	43.959	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	138	GLU	0	0.116	-0.119	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	138	GLU	-1	-1.021	-0.832	37.768	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	139	MET	0	0.074	-0.102	38.903	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	139	MET	0	-0.120	0.103	40.941	0.000	0.000	0.000	0.000	0.000	0.000
212	A	140	GLY	0	-0.017	-0.111	40.986	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	141	ASN	0	0.103	0.007	42.116	0.000	0.000	0.000	0.000	0.000	0.000
214	A	141	ASN	0	-0.023	0.112	45.647	0.000	0.000	0.000	0.000	0.000	0.000
215	A	142	THR	0	-0.017	-0.105	45.796	0.001	0.001	0.000	0.000	0.000	0.000
216	A	142	THR	0	-0.019	0.049	49.851	0.000	0.000	0.000	0.000	0.000	0.000
217	A	143	ILE	0	0.142	-0.061	48.846	0.000	0.000	0.000	0.000	0.000	0.000
218	A	143	ILE	0	-0.098	0.136	46.469	0.001	0.001	0.000	0.000	0.000	0.000
219	A	144	CYS	0	0.052	-0.123	50.246	0.001	0.001	0.000	0.000	0.000	0.000
220	A	145	LYS	0	0.108	-0.092	53.947	0.000	0.000	0.000	0.000	0.000	0.000
221	A	145	LYS	1	0.807	1.028	54.057	0.037	0.037	0.000	0.000	0.000	0.000
222	A	146	LYS	0	0.110	-0.069	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	146	LYS	1	0.893	1.082	60.914	0.028	0.028	0.000	0.000	0.000	0.000
224	A	147	CYS	0	0.079	-0.099	59.956	0.000	0.000	0.000	0.000	0.000	0.000
225	A	147	CYS	0	-0.109	0.092	60.527	0.000	0.000	0.000	0.000	0.000	0.000
226	A	148	ARG	0	-0.056	-0.117	61.576	0.000	0.000	0.000	0.000	0.000	0.000
227	A	148	ARG	1	0.982	0.995	60.083	0.027	0.027	0.000	0.000	0.000	0.000

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