FMO DATABASE

FMODB ID: G5671

Calculation Name: 2V2T-A-Xray372

Preferred Name: Nuclear factor NF-kappa-B p105 subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2V2T

Chain ID: A

ChEMBL ID: CHEMBL1949489

UniProt ID: P25799

Base Structure: X-ray

Registration Date: 2023-09-21

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3618826.28629
FMO2-HF: Nuclear repulsion	3505848.888646
FMO2-HF: Total energy	-112977.397645
FMO2-MP2: Total energy	-113301.59028

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:100:CYS)

Summations of interaction energy for fragment #1(A:100: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.
-0.605	1.407	0.22	-0.818	-1.414	-0.002

Interaction energy analysis for fragmet #1(A:100:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.028

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	102	ARG	1	0.987	0.977	3.341	0.375	2.363	0.221	-0.811	-1.398	-0.002
4	A	103	PRO	0	-0.019	0.001	4.724	0.207	0.231	-0.001	-0.007	-0.016	0.000
5	A	104	TYR	0	0.022	0.003	8.529	0.046	0.046	0.000	0.000	0.000	0.000
6	A	105	LEU	0	0.017	0.008	10.927	0.029	0.029	0.000	0.000	0.000	0.000
7	A	106	VAL	0	0.016	0.005	14.326	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	107	ILE	0	-0.017	-0.004	16.780	0.025	0.025	0.000	0.000	0.000	0.000
9	A	108	THR	0	-0.039	-0.013	19.663	0.001	0.001	0.000	0.000	0.000	0.000
10	A	109	GLU	-1	-0.725	-0.893	21.822	-0.129	-0.129	0.000	0.000	0.000	0.000
11	A	110	GLN	0	0.085	0.049	22.600	0.001	0.001	0.000	0.000	0.000	0.000
12	A	111	PRO	0	-0.037	-0.031	26.350	0.006	0.006	0.000	0.000	0.000	0.000
13	A	112	LYS	1	0.899	0.943	29.407	0.082	0.082	0.000	0.000	0.000	0.000
14	A	113	GLN	0	0.049	0.024	30.177	0.012	0.012	0.000	0.000	0.000	0.000
15	A	114	ARG	1	0.919	0.956	32.835	0.072	0.072	0.000	0.000	0.000	0.000
16	A	115	GLY	0	0.077	0.036	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	116	MET	0	-0.025	0.008	35.809	0.002	0.002	0.000	0.000	0.000	0.000
18	A	117	ARG	1	0.927	0.969	38.326	0.038	0.038	0.000	0.000	0.000	0.000
19	A	118	PHE	0	-0.014	-0.022	35.208	0.000	0.000	0.000	0.000	0.000	0.000
20	A	119	ARG	1	0.898	0.941	40.211	0.038	0.038	0.000	0.000	0.000	0.000
21	A	120	TYR	0	0.028	-0.006	41.465	0.000	0.000	0.000	0.000	0.000	0.000
22	A	121	GLU	-1	-0.887	-0.947	43.239	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	122	CYS	0	-0.062	-0.034	44.115	0.000	0.000	0.000	0.000	0.000	0.000
24	A	123	GLU	-1	-0.861	-0.924	45.315	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	124	GLY	0	-0.013	0.016	43.804	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	125	ARG	1	0.867	0.919	39.292	0.030	0.030	0.000	0.000	0.000	0.000
27	A	126	SER	0	-0.024	-0.018	41.408	0.001	0.001	0.000	0.000	0.000	0.000
28	A	127	ALA	0	0.026	0.008	41.631	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	128	GLY	0	0.009	0.015	40.768	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	129	SER	0	-0.037	0.002	35.549	0.003	0.003	0.000	0.000	0.000	0.000
31	A	130	ILE	0	-0.019	-0.034	31.445	0.000	0.000	0.000	0.000	0.000	0.000
32	A	131	LEU	0	0.000	0.014	33.484	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	132	GLY	0	0.031	0.030	30.271	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	133	GLU	-1	-0.961	-0.956	28.387	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	134	SER	0	0.008	0.009	29.690	0.005	0.005	0.000	0.000	0.000	0.000
36	A	135	SER	0	-0.138	-0.093	32.209	0.008	0.008	0.000	0.000	0.000	0.000
37	A	136	THR	0	0.019	0.000	35.125	0.002	0.002	0.000	0.000	0.000	0.000
38	A	137	GLU	-1	-0.906	-0.964	38.564	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	138	ALA	0	-0.017	-0.010	40.228	0.003	0.003	0.000	0.000	0.000	0.000
40	A	139	SER	0	-0.095	-0.045	35.673	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	140	LYS	1	0.961	0.988	36.040	0.064	0.064	0.000	0.000	0.000	0.000
42	A	141	THR	0	0.016	0.034	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	142	GLN	0	-0.009	-0.011	30.190	0.000	0.000	0.000	0.000	0.000	0.000
44	A	143	PRO	0	0.013	0.020	27.639	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	144	ALA	0	0.045	0.025	24.429	0.008	0.008	0.000	0.000	0.000	0.000
46	A	145	ILE	0	-0.081	-0.024	18.766	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	146	GLU	-1	-0.905	-0.958	16.950	-0.364	-0.364	0.000	0.000	0.000	0.000
48	A	147	LEU	0	-0.036	-0.040	14.552	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	148	ARG	1	0.950	0.976	11.395	0.740	0.740	0.000	0.000	0.000	0.000
50	A	149	ASP	-1	-0.870	-0.936	8.200	-1.624	-1.624	0.000	0.000	0.000	0.000
51	A	150	CYS	0	-0.007	-0.001	9.517	0.069	0.069	0.000	0.000	0.000	0.000
52	A	151	GLY	0	0.023	0.020	12.224	0.091	0.091	0.000	0.000	0.000	0.000
53	A	152	GLY	0	0.025	0.006	12.372	0.020	0.020	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.051	-0.013	11.657	0.064	0.064	0.000	0.000	0.000	0.000
55	A	154	ARG	1	0.846	0.904	15.197	-0.132	-0.132	0.000	0.000	0.000	0.000
56	A	155	GLU	-1	-0.884	-0.975	18.330	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.039	-0.004	15.509	0.018	0.018	0.000	0.000	0.000	0.000
58	A	157	GLU	-1	-0.906	-0.963	18.132	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	158	VAL	0	-0.022	-0.012	18.754	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	159	THR	0	-0.011	-0.034	20.798	0.014	0.014	0.000	0.000	0.000	0.000
61	A	160	ALA	0	-0.028	0.029	23.253	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	161	CYS	0	0.054	0.000	25.085	0.014	0.014	0.000	0.000	0.000	0.000
63	A	162	LEU	0	-0.076	-0.003	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	163	VAL	0	0.009	-0.002	24.846	0.008	0.008	0.000	0.000	0.000	0.000
65	A	164	TRP	0	-0.036	-0.031	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	165	LYS	1	0.927	0.971	28.502	0.057	0.057	0.000	0.000	0.000	0.000
67	A	166	ASP	-1	-0.815	-0.911	28.016	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	167	TRP	0	0.002	-0.005	23.105	0.002	0.002	0.000	0.000	0.000	0.000
69	A	168	PRO	0	-0.032	-0.001	26.396	0.002	0.002	0.000	0.000	0.000	0.000
70	A	169	HIS	0	0.062	0.016	23.572	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.967	0.991	26.279	0.005	0.005	0.000	0.000	0.000	0.000
72	A	171	VAL	0	0.061	0.039	28.750	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	172	HIS	0	0.026	0.014	29.588	0.003	0.003	0.000	0.000	0.000	0.000
74	A	173	PRO	0	-0.015	-0.008	32.084	0.001	0.001	0.000	0.000	0.000	0.000
75	A	174	HIS	0	-0.069	-0.031	34.979	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	175	SER	0	-0.005	-0.020	33.229	0.001	0.001	0.000	0.000	0.000	0.000
77	A	176	LEU	0	0.041	0.014	28.648	0.000	0.000	0.000	0.000	0.000	0.000
78	A	177	VAL	0	-0.039	-0.009	32.748	0.003	0.003	0.000	0.000	0.000	0.000
79	A	178	GLY	0	0.044	-0.001	34.572	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	179	LYS	1	0.945	0.950	31.954	0.058	0.058	0.000	0.000	0.000	0.000
81	A	180	ASP	-1	-0.876	-0.931	29.867	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	181	CYS	0	-0.110	-0.004	30.456	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	182	THR	0	-0.092	-0.015	31.908	0.005	0.005	0.000	0.000	0.000	0.000
84	A	183	ASP	-1	-0.763	-0.898	32.355	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	184	GLY	0	-0.044	-0.037	31.662	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	185	VAL	0	-0.031	-0.040	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	186	CYS	0	-0.006	-0.014	27.837	0.003	0.003	0.000	0.000	0.000	0.000
88	A	187	ARG	1	0.906	0.969	25.062	0.013	0.013	0.000	0.000	0.000	0.000
89	A	188	VAL	0	0.023	0.015	23.930	0.000	0.000	0.000	0.000	0.000	0.000
90	A	189	ARG	1	0.874	0.937	21.832	0.012	0.012	0.000	0.000	0.000	0.000
91	A	190	LEU	0	-0.026	-0.049	20.043	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	191	ARG	1	0.981	1.041	20.185	0.082	0.082	0.000	0.000	0.000	0.000
93	A	192	PRO	0	0.043	0.006	16.273	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	193	HIS	0	-0.012	0.010	18.782	0.033	0.033	0.000	0.000	0.000	0.000
95	A	194	VAL	0	0.072	0.026	21.142	0.013	0.013	0.000	0.000	0.000	0.000
96	A	195	SER	0	-0.147	-0.070	18.084	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	196	PRO	0	0.067	0.047	19.569	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	197	ARG	1	0.840	0.926	19.608	0.172	0.172	0.000	0.000	0.000	0.000
99	A	198	HIS	0	-0.008	-0.013	22.669	0.005	0.005	0.000	0.000	0.000	0.000
100	A	199	SER	0	0.048	0.013	26.060	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	200	PHE	0	-0.064	-0.020	23.562	0.005	0.005	0.000	0.000	0.000	0.000
102	A	201	ASN	0	0.013	0.017	28.853	0.002	0.002	0.000	0.000	0.000	0.000
103	A	202	ASN	0	0.030	-0.010	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	203	LEU	0	-0.003	0.003	29.453	0.005	0.005	0.000	0.000	0.000	0.000
105	A	204	GLY	0	0.103	0.053	33.091	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	205	ILE	0	-0.009	0.025	33.547	0.001	0.001	0.000	0.000	0.000	0.000
107	A	206	GLN	0	0.009	0.001	35.847	0.001	0.001	0.000	0.000	0.000	0.000
108	A	207	CYS	0	-0.050	-0.027	38.213	0.001	0.001	0.000	0.000	0.000	0.000
109	A	208	VAL	0	0.051	0.019	38.666	0.002	0.002	0.000	0.000	0.000	0.000
110	A	209	ARG	1	0.905	0.911	41.347	0.014	0.014	0.000	0.000	0.000	0.000
111	A	210	LYS	1	0.967	0.984	43.298	0.016	0.016	0.000	0.000	0.000	0.000
112	A	211	LYN	0	0.015	0.032	44.191	0.000	0.000	0.000	0.000	0.000	0.000
113	A	212	GLU	-1	-0.873	-0.950	42.390	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	213	ILE	0	-0.030	-0.026	38.576	0.001	0.001	0.000	0.000	0.000	0.000
115	A	214	GLU	-1	-0.839	-0.934	39.677	0.000	0.000	0.000	0.000	0.000	0.000
116	A	215	ALA	0	0.042	0.043	39.301	0.001	0.001	0.000	0.000	0.000	0.000
117	A	216	ALA	0	-0.011	0.011	37.756	0.001	0.001	0.000	0.000	0.000	0.000
118	A	217	ILE	0	-0.008	-0.002	33.812	0.000	0.000	0.000	0.000	0.000	0.000
119	A	218	GLU	-1	-0.864	-0.947	34.515	0.010	0.010	0.000	0.000	0.000	0.000
120	A	219	ARG	1	0.911	0.940	35.994	0.009	0.009	0.000	0.000	0.000	0.000
121	A	220	LYS	1	0.843	0.944	31.537	0.023	0.023	0.000	0.000	0.000	0.000
122	A	221	ILE	0	0.039	0.031	30.969	0.001	0.001	0.000	0.000	0.000	0.000
123	A	222	GLN	0	-0.077	-0.006	31.999	0.003	0.003	0.000	0.000	0.000	0.000
124	A	223	LEU	0	-0.048	-0.023	32.628	0.004	0.004	0.000	0.000	0.000	0.000
125	A	224	GLY	0	-0.041	-0.020	29.596	0.000	0.000	0.000	0.000	0.000	0.000
126	A	225	ILE	0	-0.066	-0.036	27.576	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	226	ASP	-1	-0.792	-0.926	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	227	PRO	0	-0.073	-0.033	22.261	0.007	0.007	0.000	0.000	0.000	0.000
129	A	228	TYR	0	-0.034	-0.027	19.353	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	229	ASN	0	-0.046	-0.010	23.172	0.008	0.008	0.000	0.000	0.000	0.000
131	A	230	ALA	0	0.010	0.003	26.050	0.000	0.000	0.000	0.000	0.000	0.000
132	A	231	GLY	0	-0.015	-0.010	29.266	0.005	0.005	0.000	0.000	0.000	0.000
133	A	232	SER	0	0.039	0.030	31.774	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	233	LEU	0	0.002	-0.010	35.265	0.002	0.002	0.000	0.000	0.000	0.000
135	A	234	LYS	1	0.946	0.967	37.123	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	235	ASN	0	-0.055	-0.022	33.281	0.000	0.000	0.000	0.000	0.000	0.000
137	A	236	HIS	0	0.026	0.006	36.386	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	237	GLN	0	0.000	-0.002	38.186	0.002	0.002	0.000	0.000	0.000	0.000
139	A	238	GLU	-1	-0.975	-0.988	38.558	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	239	VAL	0	-0.039	-0.009	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	240	ASP	-1	-0.793	-0.870	35.914	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	241	MET	0	-0.110	-0.078	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	242	ASN	0	0.008	-0.024	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	243	VAL	0	0.037	0.030	32.646	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	244	VAL	0	0.008	0.034	31.144	0.003	0.003	0.000	0.000	0.000	0.000
146	A	245	ARG	1	0.862	0.944	25.919	0.084	0.084	0.000	0.000	0.000	0.000
147	A	246	ILE	0	-0.003	0.008	24.806	0.006	0.006	0.000	0.000	0.000	0.000
148	A	247	CYS	0	0.002	0.017	21.909	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	248	PHE	0	0.026	-0.001	19.695	0.012	0.012	0.000	0.000	0.000	0.000
150	A	249	GLN	0	0.057	0.024	17.794	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	250	ALA	0	0.076	0.014	15.604	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	251	SER	0	-0.075	-0.014	15.382	0.015	0.015	0.000	0.000	0.000	0.000
153	A	252	TYR	0	0.054	0.016	9.550	0.031	0.031	0.000	0.000	0.000	0.000
154	A	253	ARG	1	0.919	0.961	15.789	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	254	ASP	-1	-0.879	-0.950	13.250	0.329	0.329	0.000	0.000	0.000	0.000
156	A	255	GLN	0	0.028	0.054	14.795	0.014	0.014	0.000	0.000	0.000	0.000
157	A	256	GLN	0	0.043	0.012	18.159	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	257	GLY	0	0.009	-0.017	18.779	0.009	0.009	0.000	0.000	0.000	0.000
159	A	258	HIS	0	0.047	0.042	17.158	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	259	LEU	0	-0.034	-0.014	16.750	0.011	0.011	0.000	0.000	0.000	0.000
161	A	260	HIS	0	-0.056	-0.037	11.001	0.044	0.044	0.000	0.000	0.000	0.000
162	A	261	ARG	1	0.946	0.947	13.547	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	262	MET	0	-0.073	-0.022	11.306	0.002	0.002	0.000	0.000	0.000	0.000
164	A	263	ASP	-1	-0.874	-0.938	11.070	-0.229	-0.229	0.000	0.000	0.000	0.000
165	A	264	PRO	0	-0.025	-0.001	13.409	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	265	ILE	0	0.017	0.024	14.284	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	266	LEU	0	-0.023	-0.011	18.151	0.024	0.024	0.000	0.000	0.000	0.000
168	A	267	SER	0	-0.007	-0.012	21.351	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	268	GLU	-1	-0.832	-0.932	24.100	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	269	PRO	0	-0.113	-0.070	26.851	0.006	0.006	0.000	0.000	0.000	0.000
171	A	270	VAL	0	0.021	0.022	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	271	TYR	0	-0.023	-0.013	32.366	0.006	0.006	0.000	0.000	0.000	0.000
173	A	272	ASP	-1	-0.773	-0.900	36.043	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	273	LYS	1	0.941	0.970	39.172	0.047	0.047	0.000	0.000	0.000	0.000
175	A	274	LYS	1	0.881	0.949	41.898	0.036	0.036	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.080	-0.025	41.451	0.003	0.003	0.000	0.000	0.000	0.000
177	A	276	THR	0	-0.042	-0.032	43.604	0.000	0.000	0.000	0.000	0.000	0.000
178	A	277	ASN	0	0.090	0.048	42.143	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.026	0.018	38.308	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	279	SER	0	-0.113	-0.046	39.781	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	280	GLU	-1	-0.917	-0.970	40.458	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.008	0.011	42.094	0.002	0.002	0.000	0.000	0.000	0.000
183	A	282	ARG	1	0.958	0.965	45.064	0.047	0.047	0.000	0.000	0.000	0.000
184	A	283	ILE	0	0.025	0.018	47.787	0.002	0.002	0.000	0.000	0.000	0.000
185	A	284	CYS	0	-0.076	-0.008	51.200	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.930	0.965	53.422	0.031	0.031	0.000	0.000	0.000	0.000
187	A	286	ILE	0	0.063	0.007	55.134	0.000	0.000	0.000	0.000	0.000	0.000
188	A	287	ASN	0	-0.110	-0.040	57.862	0.001	0.001	0.000	0.000	0.000	0.000
189	A	288	LYS	1	0.930	0.963	60.814	0.026	0.026	0.000	0.000	0.000	0.000
190	A	289	GLU	-1	-0.879	-0.966	57.928	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	290	SER	0	-0.051	-0.030	59.494	0.000	0.000	0.000	0.000	0.000	0.000
192	A	291	GLY	0	0.076	0.037	61.179	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	292	PRO	0	-0.030	-0.030	62.357	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	293	CYS	0	0.067	0.013	60.866	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	294	THR	0	-0.070	-0.014	61.318	0.000	0.000	0.000	0.000	0.000	0.000
196	A	295	GLY	0	0.051	0.026	62.061	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	296	GLY	0	-0.077	-0.046	62.564	0.001	0.001	0.000	0.000	0.000	0.000
198	A	297	GLU	-1	-0.888	-0.976	63.222	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.996	-0.994	62.681	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.015	-0.017	59.691	0.000	0.000	0.000	0.000	0.000	0.000
201	A	300	TYR	0	-0.001	-0.025	60.123	0.000	0.000	0.000	0.000	0.000	0.000
202	A	301	LEU	0	0.050	0.030	53.500	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	302	LEU	0	-0.040	-0.012	56.616	0.000	0.000	0.000	0.000	0.000	0.000
204	A	303	CYS	0	0.000	0.011	51.490	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	304	ASP	-1	-0.874	-0.937	48.805	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.843	0.904	48.504	0.031	0.031	0.000	0.000	0.000	0.000
207	A	306	VAL	0	0.055	0.031	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	307	GLN	0	-0.016	-0.026	46.684	0.000	0.000	0.000	0.000	0.000	0.000
209	A	308	LYS	1	0.966	0.985	50.834	0.022	0.022	0.000	0.000	0.000	0.000
210	A	309	GLU	-1	-0.920	-0.969	50.949	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	310	ASP	-1	-0.790	-0.870	45.967	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	311	ILE	0	-0.016	0.008	47.939	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	312	SER	0	-0.027	-0.024	48.344	0.002	0.002	0.000	0.000	0.000	0.000
214	A	313	VAL	0	0.016	0.008	49.502	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	314	VAL	0	0.025	0.003	46.881	0.002	0.002	0.000	0.000	0.000	0.000
216	A	315	PHE	0	0.005	-0.001	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	316	SER	0	0.016	0.007	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	317	THR	0	-0.004	-0.016	48.122	0.002	0.002	0.000	0.000	0.000	0.000
219	A	318	ALA	0	-0.005	0.007	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	319	SER	0	-0.072	-0.031	44.312	0.001	0.001	0.000	0.000	0.000	0.000
221	A	320	TRP	0	0.044	0.032	45.368	0.001	0.001	0.000	0.000	0.000	0.000
222	A	321	GLU	-1	-0.949	-0.998	44.696	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	322	GLY	0	0.036	0.051	48.510	0.001	0.001	0.000	0.000	0.000	0.000
224	A	323	ARG	1	0.931	0.962	49.410	0.034	0.034	0.000	0.000	0.000	0.000
225	A	324	ALA	0	-0.040	-0.009	52.427	0.001	0.001	0.000	0.000	0.000	0.000
226	A	325	ASP	-1	-0.956	-0.955	55.208	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	326	PHE	0	0.019	-0.032	53.445	0.000	0.000	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.044	0.009	57.654	0.000	0.000	0.000	0.000	0.000	0.000
229	A	328	GLN	0	0.077	0.000	55.493	0.000	0.000	0.000	0.000	0.000	0.000
230	A	329	ALA	0	-0.082	-0.033	58.027	0.000	0.000	0.000	0.000	0.000	0.000
231	A	330	ASP	-1	-0.840	-0.918	60.277	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	331	VAL	0	-0.047	-0.013	54.704	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	332	HIS	0	0.050	0.021	58.087	0.001	0.001	0.000	0.000	0.000	0.000
234	A	333	ARG	1	0.899	0.930	57.931	0.019	0.019	0.000	0.000	0.000	0.000
235	A	334	GLN	0	-0.029	-0.017	52.132	0.000	0.000	0.000	0.000	0.000	0.000
236	A	335	ILE	0	-0.010	-0.002	53.340	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	336	ALA	0	-0.008	-0.005	55.506	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	337	ILE	0	0.031	0.033	52.662	0.001	0.001	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.005	0.005	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	339	PHE	0	-0.018	-0.020	56.184	0.000	0.000	0.000	0.000	0.000	0.000
241	A	340	LYS	1	0.963	1.004	59.935	0.024	0.024	0.000	0.000	0.000	0.000
242	A	341	THR	0	0.032	0.032	59.157	0.000	0.000	0.000	0.000	0.000	0.000
243	A	342	PRO	0	0.055	0.047	55.515	0.001	0.001	0.000	0.000	0.000	0.000
244	A	343	PRO	0	0.028	0.014	58.162	0.000	0.000	0.000	0.000	0.000	0.000
245	A	344	TYR	0	0.002	-0.017	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	345	GLU	-1	-0.999	-1.010	51.992	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	346	ASP	-1	-0.945	-0.959	55.896	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	347	LEU	0	0.055	0.030	57.255	0.000	0.000	0.000	0.000	0.000	0.000
249	A	348	GLU	-1	-1.025	-1.026	60.619	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	349	ILE	0	-0.047	-0.010	59.975	0.001	0.001	0.000	0.000	0.000	0.000
251	A	350	SER	0	-0.033	-0.022	62.811	0.001	0.001	0.000	0.000	0.000	0.000
252	A	351	GLU	-1	-0.955	-0.987	60.345	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	352	PRO	0	-0.036	-0.006	59.981	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.037	0.023	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	354	THR	0	-0.040	-0.042	50.752	0.001	0.001	0.000	0.000	0.000	0.000
256	A	355	VAL	0	-0.052	-0.011	51.919	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	356	ASN	0	-0.014	-0.006	46.858	0.001	0.001	0.000	0.000	0.000	0.000
258	A	357	VAL	0	0.076	0.056	50.040	0.000	0.000	0.000	0.000	0.000	0.000
259	A	358	PHE	0	0.012	-0.021	44.231	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	359	LEU	0	-0.012	-0.006	47.974	0.002	0.002	0.000	0.000	0.000	0.000
261	A	360	GLN	0	0.034	0.010	42.323	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	361	ARG	1	0.773	0.902	40.839	0.051	0.051	0.000	0.000	0.000	0.000
263	A	362	LEU	0	-0.037	-0.006	43.653	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	363	THR	0	-0.089	-0.075	41.113	0.000	0.000	0.000	0.000	0.000	0.000
265	A	364	ASP	-1	-0.803	-0.920	37.993	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	365	GLY	0	0.011	0.020	38.783	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	366	VAL	0	-0.067	-0.043	37.897	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	367	CYS	0	0.001	-0.026	40.261	0.003	0.003	0.000	0.000	0.000	0.000
269	A	368	SER	0	-0.049	0.002	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	369	GLU	-1	-0.965	-0.967	43.100	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	370	PRO	0	-0.037	-0.026	44.023	0.003	0.003	0.000	0.000	0.000	0.000
272	A	371	LEU	0	0.014	0.002	47.084	0.000	0.000	0.000	0.000	0.000	0.000
273	A	372	PRO	0	-0.050	-0.038	50.152	0.001	0.001	0.000	0.000	0.000	0.000
274	A	373	PHE	0	0.029	0.048	52.734	0.001	0.001	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.024	0.000	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	375	TYR	0	0.010	0.048	55.507	0.001	0.001	0.000	0.000	0.000	0.000
277	A	376	LEU	0	-0.015	-0.025	59.655	0.000	0.000	0.000	0.000	0.000	0.000
278	A	377	PRO	0	0.046	0.040	62.767	0.000	0.000	0.000	0.000	0.000	0.000
279	A	378	ARG	1	0.945	0.969	65.257	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:100:CYS)