FMO DATABASE

FMODB ID: 895KY

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3618347.503457
FMO2-HF: Nuclear repulsion	3505366.360206
FMO2-HF: Total energy	-112981.14325
FMO2-MP2: Total energy	-113304.857559

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.
-1.919	0.793	0.241	-1.379	-1.572	-0.001

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 : 0.022 / q_NPA : 0.007

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	0.958	0.970	3.030	-0.159	2.516	0.242	-1.372	-1.544	-0.001
4	A	103	PRO	0	0.003	-0.001	4.799	0.304	0.341	-0.001	-0.007	-0.028	0.000
5	A	104	TYR	0	0.023	-0.002	8.538	0.118	0.118	0.000	0.000	0.000	0.000
6	A	105	LEU	0	0.006	0.002	11.149	0.110	0.110	0.000	0.000	0.000	0.000
7	A	106	VAL	0	0.023	0.004	14.822	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	107	ILE	0	0.005	0.002	17.101	0.062	0.062	0.000	0.000	0.000	0.000
9	A	108	THR	0	-0.028	-0.007	19.853	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	109	GLU	-1	-0.753	-0.880	22.094	-0.262	-0.262	0.000	0.000	0.000	0.000
11	A	110	GLN	0	0.022	0.011	22.736	0.003	0.003	0.000	0.000	0.000	0.000
12	A	111	PRO	0	-0.036	-0.022	26.730	0.020	0.020	0.000	0.000	0.000	0.000
13	A	112	LYS	1	0.853	0.907	29.773	0.185	0.185	0.000	0.000	0.000	0.000
14	A	113	GLN	0	0.058	0.032	30.669	0.022	0.022	0.000	0.000	0.000	0.000
15	A	114	ARG	1	0.909	0.938	33.290	0.198	0.198	0.000	0.000	0.000	0.000
16	A	115	GLY	0	0.069	0.042	37.080	0.000	0.000	0.000	0.000	0.000	0.000
17	A	116	MET	0	-0.033	0.014	35.975	0.006	0.006	0.000	0.000	0.000	0.000
18	A	117	ARG	1	0.899	0.951	38.710	0.111	0.111	0.000	0.000	0.000	0.000
19	A	118	PHE	0	-0.034	-0.024	35.817	0.002	0.002	0.000	0.000	0.000	0.000
20	A	119	ARG	1	0.866	0.919	40.594	0.119	0.119	0.000	0.000	0.000	0.000
21	A	120	TYR	0	0.046	-0.001	41.814	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	121	GLU	-1	-0.884	-0.953	43.535	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	122	CYS	0	-0.024	-0.016	44.417	0.001	0.001	0.000	0.000	0.000	0.000
24	A	123	GLU	-1	-0.812	-0.882	45.513	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	124	GLY	0	-0.005	0.021	44.043	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	125	ARG	1	0.847	0.896	39.477	0.110	0.110	0.000	0.000	0.000	0.000
27	A	126	SER	0	0.003	-0.008	41.679	0.004	0.004	0.000	0.000	0.000	0.000
28	A	127	ALA	0	0.030	0.010	41.844	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	128	GLY	0	0.001	0.014	41.022	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	129	SER	0	-0.037	0.002	35.800	0.004	0.004	0.000	0.000	0.000	0.000
31	A	130	ILE	0	-0.024	-0.041	31.702	0.001	0.001	0.000	0.000	0.000	0.000
32	A	131	LEU	0	-0.014	0.008	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	132	GLY	0	0.029	0.036	30.565	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	133	GLU	-1	-0.961	-0.970	28.695	-0.292	-0.292	0.000	0.000	0.000	0.000
35	A	134	SER	0	-0.021	-0.025	29.847	0.015	0.015	0.000	0.000	0.000	0.000
36	A	135	SER	0	-0.088	-0.069	32.392	0.015	0.015	0.000	0.000	0.000	0.000
37	A	136	THR	0	0.002	0.011	35.303	0.009	0.009	0.000	0.000	0.000	0.000
38	A	137	GLU	-1	-0.839	-0.929	38.742	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	138	ALA	0	0.019	0.008	40.414	0.007	0.007	0.000	0.000	0.000	0.000
40	A	139	SER	0	-0.088	-0.045	35.838	0.001	0.001	0.000	0.000	0.000	0.000
41	A	140	LYS	1	0.852	0.939	36.201	0.124	0.124	0.000	0.000	0.000	0.000
42	A	141	THR	0	0.042	0.027	30.481	0.003	0.003	0.000	0.000	0.000	0.000
43	A	142	GLN	0	-0.020	-0.017	30.503	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	143	PRO	0	0.010	0.017	27.660	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	144	ALA	0	0.025	0.013	24.745	0.010	0.010	0.000	0.000	0.000	0.000
46	A	145	ILE	0	-0.094	-0.040	18.449	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	146	GLU	-1	-0.861	-0.915	16.946	-0.635	-0.635	0.000	0.000	0.000	0.000
48	A	147	LEU	0	-0.036	-0.039	14.647	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	148	ARG	1	0.869	0.934	11.457	1.110	1.110	0.000	0.000	0.000	0.000
50	A	149	ASP	-1	-0.847	-0.931	8.325	-2.135	-2.135	0.000	0.000	0.000	0.000
51	A	150	CYS	0	-0.017	-0.010	9.292	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	151	GLY	0	0.027	0.025	11.983	0.130	0.130	0.000	0.000	0.000	0.000
53	A	152	GLY	0	0.020	0.002	11.922	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.051	-0.014	11.263	0.061	0.061	0.000	0.000	0.000	0.000
55	A	154	ARG	1	0.827	0.895	14.832	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	155	GLU	-1	-0.824	-0.927	18.027	-0.130	-0.130	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.050	-0.006	15.125	0.005	0.005	0.000	0.000	0.000	0.000
58	A	157	GLU	-1	-0.847	-0.914	18.004	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	158	VAL	0	-0.015	-0.006	18.868	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	159	THR	0	-0.021	-0.026	20.902	0.035	0.035	0.000	0.000	0.000	0.000
61	A	160	ALA	0	-0.016	0.018	23.490	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	161	CYS	0	0.040	0.004	25.347	0.034	0.034	0.000	0.000	0.000	0.000
63	A	162	LEU	0	-0.091	-0.011	26.654	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	163	VAL	0	0.009	-0.002	25.475	0.012	0.012	0.000	0.000	0.000	0.000
65	A	164	TRP	0	-0.035	-0.033	28.632	0.003	0.003	0.000	0.000	0.000	0.000
66	A	165	LYS	1	0.875	0.933	29.121	0.217	0.217	0.000	0.000	0.000	0.000
67	A	166	ASP	-1	-0.761	-0.859	28.613	-0.246	-0.246	0.000	0.000	0.000	0.000
68	A	167	TRP	0	0.019	0.004	23.434	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	168	PRO	0	-0.011	0.002	27.007	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	169	HIS	0	0.021	-0.002	25.261	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.938	0.978	26.789	0.150	0.150	0.000	0.000	0.000	0.000
72	A	171	VAL	0	0.072	0.039	29.197	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	172	HIS	0	0.023	0.015	30.026	0.007	0.007	0.000	0.000	0.000	0.000
74	A	173	PRO	0	0.004	-0.010	32.532	0.004	0.004	0.000	0.000	0.000	0.000
75	A	174	HIS	0	-0.063	-0.026	35.237	0.002	0.002	0.000	0.000	0.000	0.000
76	A	175	SER	0	0.059	0.011	33.568	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	176	LEU	0	-0.009	0.000	28.916	0.006	0.006	0.000	0.000	0.000	0.000
78	A	177	VAL	0	-0.034	-0.009	33.039	0.005	0.005	0.000	0.000	0.000	0.000
79	A	178	GLY	0	0.047	-0.002	34.749	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	179	LYS	1	0.874	0.899	31.586	0.155	0.155	0.000	0.000	0.000	0.000
81	A	180	ASP	-1	-0.827	-0.888	30.118	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	181	CYS	0	-0.090	-0.003	30.541	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	182	THR	0	-0.027	0.011	32.025	0.006	0.006	0.000	0.000	0.000	0.000
84	A	183	ASP	-1	-0.822	-0.914	32.648	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	184	GLY	0	-0.043	-0.035	31.959	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	185	VAL	0	-0.020	-0.036	26.510	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	186	CYS	0	-0.010	-0.015	27.997	0.010	0.010	0.000	0.000	0.000	0.000
88	A	187	ARG	1	0.881	0.942	24.429	0.162	0.162	0.000	0.000	0.000	0.000
89	A	188	VAL	0	-0.003	-0.007	24.182	0.012	0.012	0.000	0.000	0.000	0.000
90	A	189	ARG	1	0.799	0.874	22.010	0.128	0.128	0.000	0.000	0.000	0.000
91	A	190	LEU	0	-0.023	-0.043	20.129	0.000	0.000	0.000	0.000	0.000	0.000
92	A	191	ARG	1	0.972	1.034	19.942	0.187	0.187	0.000	0.000	0.000	0.000
93	A	192	PRO	0	0.018	-0.002	16.107	0.003	0.003	0.000	0.000	0.000	0.000
94	A	193	HIS	0	-0.011	0.009	19.189	0.044	0.044	0.000	0.000	0.000	0.000
95	A	194	VAL	0	0.039	0.011	20.883	0.021	0.021	0.000	0.000	0.000	0.000
96	A	195	SER	0	-0.057	-0.026	18.043	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	196	PRO	0	0.040	0.037	19.540	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	197	ARG	1	0.836	0.926	19.634	0.386	0.386	0.000	0.000	0.000	0.000
99	A	198	HIS	0	0.029	-0.002	22.708	0.005	0.005	0.000	0.000	0.000	0.000
100	A	199	SER	0	0.037	0.023	26.218	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	200	PHE	0	-0.036	-0.030	24.152	0.006	0.006	0.000	0.000	0.000	0.000
102	A	201	ASN	0	0.039	0.026	29.008	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	202	ASN	0	-0.003	-0.017	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	203	LEU	0	0.010	0.011	29.579	0.008	0.008	0.000	0.000	0.000	0.000
105	A	204	GLY	0	0.100	0.052	33.312	0.003	0.003	0.000	0.000	0.000	0.000
106	A	205	ILE	0	0.003	0.024	33.900	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	206	GLN	0	0.015	0.019	36.179	0.008	0.008	0.000	0.000	0.000	0.000
108	A	207	CYS	0	-0.034	-0.004	38.563	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	208	VAL	0	0.039	0.015	39.118	0.006	0.006	0.000	0.000	0.000	0.000
110	A	209	ARG	1	0.802	0.834	41.741	0.088	0.088	0.000	0.000	0.000	0.000
111	A	210	LYS	1	0.894	0.941	43.573	0.109	0.109	0.000	0.000	0.000	0.000
112	A	211	LYN	0	0.068	0.052	44.670	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	212	GLU	-1	-0.825	-0.895	42.969	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	213	ILE	0	-0.038	-0.029	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	214	GLU	-1	-0.842	-0.933	40.181	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	215	ALA	0	0.051	0.043	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	216	ALA	0	-0.004	0.017	38.203	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	217	ILE	0	-0.003	-0.008	34.007	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	218	GLU	-1	-0.829	-0.921	34.904	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	219	ARG	1	0.897	0.935	36.340	0.097	0.097	0.000	0.000	0.000	0.000
121	A	220	LYS	1	0.829	0.928	32.259	0.156	0.156	0.000	0.000	0.000	0.000
122	A	221	ILE	0	0.020	0.016	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	222	GLN	0	-0.103	-0.020	32.306	0.006	0.006	0.000	0.000	0.000	0.000
124	A	223	LEU	0	-0.042	-0.019	32.828	0.007	0.007	0.000	0.000	0.000	0.000
125	A	224	GLY	0	-0.041	-0.020	29.842	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	225	ILE	0	-0.070	-0.039	27.851	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	226	ASP	-1	-0.786	-0.939	26.558	-0.195	-0.195	0.000	0.000	0.000	0.000
128	A	227	PRO	0	-0.084	-0.038	22.575	0.000	0.000	0.000	0.000	0.000	0.000
129	A	228	TYR	0	-0.030	-0.049	19.976	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	229	ASN	0	-0.079	-0.015	23.642	0.000	0.000	0.000	0.000	0.000	0.000
131	A	230	ALA	0	0.017	0.012	26.497	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	231	GLY	0	-0.005	-0.003	29.754	0.002	0.002	0.000	0.000	0.000	0.000
133	A	232	SER	0	0.010	0.009	32.244	0.000	0.000	0.000	0.000	0.000	0.000
134	A	233	LEU	0	0.016	-0.002	35.713	0.005	0.005	0.000	0.000	0.000	0.000
135	A	234	LYS	1	0.931	0.951	37.623	0.096	0.096	0.000	0.000	0.000	0.000
136	A	235	ASN	0	-0.062	-0.013	34.064	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	236	HIS	0	0.063	0.025	36.886	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	237	GLN	0	0.019	0.002	38.920	0.011	0.011	0.000	0.000	0.000	0.000
139	A	238	GLU	-1	-0.879	-0.920	39.286	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	239	VAL	0	-0.037	-0.012	36.193	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	240	ASP	-1	-0.802	-0.883	36.330	-0.155	-0.155	0.000	0.000	0.000	0.000
142	A	241	MET	0	-0.118	-0.074	37.188	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	242	ASN	0	0.018	-0.018	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	243	VAL	0	0.019	0.023	33.220	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	244	VAL	0	-0.007	0.026	31.794	0.000	0.000	0.000	0.000	0.000	0.000
146	A	245	ARG	1	0.888	0.938	25.317	0.330	0.330	0.000	0.000	0.000	0.000
147	A	246	ILE	0	0.004	0.007	25.417	0.003	0.003	0.000	0.000	0.000	0.000
148	A	247	CYS	0	0.001	0.064	21.349	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	248	PHE	0	0.037	0.004	20.125	0.036	0.036	0.000	0.000	0.000	0.000
150	A	249	GLN	0	0.055	0.025	18.079	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	250	ALA	0	0.071	0.017	15.598	0.029	0.029	0.000	0.000	0.000	0.000
152	A	251	SER	0	-0.064	-0.017	15.419	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	252	TYR	0	0.059	0.016	9.494	0.064	0.064	0.000	0.000	0.000	0.000
154	A	253	ARG	1	0.927	0.958	15.645	0.090	0.090	0.000	0.000	0.000	0.000
155	A	254	ASP	-1	-0.804	-0.907	13.342	0.134	0.134	0.000	0.000	0.000	0.000
156	A	255	GLN	0	-0.026	0.017	13.946	0.039	0.039	0.000	0.000	0.000	0.000
157	A	256	GLN	0	0.019	0.004	17.924	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	257	GLY	0	0.033	-0.007	18.485	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	258	HIS	0	0.046	0.047	17.058	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	259	LEU	0	-0.032	-0.016	16.537	0.005	0.005	0.000	0.000	0.000	0.000
161	A	260	HIS	0	-0.066	-0.030	11.848	0.066	0.066	0.000	0.000	0.000	0.000
162	A	261	ARG	1	0.944	0.946	13.682	0.223	0.223	0.000	0.000	0.000	0.000
163	A	262	MET	0	-0.087	-0.019	11.388	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	263	ASP	-1	-0.874	-0.938	11.542	-1.001	-1.001	0.000	0.000	0.000	0.000
165	A	264	PRO	0	-0.023	-0.001	13.835	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	265	ILE	0	0.017	0.021	14.502	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	266	LEU	0	-0.027	-0.010	18.608	0.063	0.063	0.000	0.000	0.000	0.000
168	A	267	SER	0	0.004	-0.018	21.830	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	268	GLU	-1	-0.797	-0.901	24.573	-0.391	-0.391	0.000	0.000	0.000	0.000
170	A	269	PRO	0	-0.079	-0.052	27.353	0.014	0.014	0.000	0.000	0.000	0.000
171	A	270	VAL	0	0.000	0.010	30.304	0.007	0.007	0.000	0.000	0.000	0.000
172	A	271	TYR	0	-0.015	-0.017	32.836	0.009	0.009	0.000	0.000	0.000	0.000
173	A	272	ASP	-1	-0.781	-0.882	36.529	-0.133	-0.133	0.000	0.000	0.000	0.000
174	A	273	LYS	1	0.928	0.963	39.631	0.130	0.130	0.000	0.000	0.000	0.000
175	A	274	LYS	1	0.824	0.902	42.343	0.130	0.130	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.057	-0.021	42.013	0.006	0.006	0.000	0.000	0.000	0.000
177	A	276	THR	0	-0.032	-0.024	44.104	0.000	0.000	0.000	0.000	0.000	0.000
178	A	277	ASN	0	0.100	0.064	42.818	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.003	0.012	38.944	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	279	SER	0	-0.118	-0.059	40.287	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	280	GLU	-1	-0.883	-0.958	40.483	-0.153	-0.153	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.001	0.013	42.386	0.006	0.006	0.000	0.000	0.000	0.000
183	A	282	ARG	1	0.930	0.954	45.195	0.113	0.113	0.000	0.000	0.000	0.000
184	A	283	ILE	0	0.038	0.021	47.851	0.003	0.003	0.000	0.000	0.000	0.000
185	A	284	CYS	0	-0.076	-0.020	51.246	0.000	0.000	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.936	0.968	53.547	0.074	0.074	0.000	0.000	0.000	0.000
187	A	286	ILE	0	0.053	0.004	55.231	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	287	ASN	0	-0.098	-0.037	57.946	0.002	0.002	0.000	0.000	0.000	0.000
189	A	288	LYS	1	0.820	0.893	60.929	0.064	0.064	0.000	0.000	0.000	0.000
190	A	289	GLU	-1	-0.891	-0.956	58.190	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	290	SER	0	-0.061	-0.027	59.690	0.000	0.000	0.000	0.000	0.000	0.000
192	A	291	GLY	0	0.092	0.045	61.357	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	292	PRO	0	-0.040	-0.034	62.517	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	293	CYS	0	0.043	0.024	61.136	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	294	THR	0	-0.050	-0.019	61.363	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	295	GLY	0	0.060	0.033	62.041	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	296	GLY	0	-0.075	-0.046	62.482	0.002	0.002	0.000	0.000	0.000	0.000
198	A	297	GLU	-1	-0.848	-0.927	63.216	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.899	-0.959	62.645	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.011	-0.003	59.467	0.001	0.001	0.000	0.000	0.000	0.000
201	A	300	TYR	0	-0.046	-0.036	60.070	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	301	LEU	0	0.068	0.041	53.212	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	302	LEU	0	-0.032	-0.010	56.584	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	303	CYS	0	-0.007	0.006	51.588	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	304	ASP	-1	-0.870	-0.937	49.106	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.879	0.925	49.040	0.095	0.095	0.000	0.000	0.000	0.000
207	A	306	VAL	0	0.033	0.021	48.059	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	307	GLN	0	0.027	0.001	47.006	0.002	0.002	0.000	0.000	0.000	0.000
209	A	308	LYS	1	0.893	0.930	51.140	0.077	0.077	0.000	0.000	0.000	0.000
210	A	309	GLU	-1	-0.894	-0.933	51.587	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	310	ASP	-1	-0.819	-0.897	45.906	-0.122	-0.122	0.000	0.000	0.000	0.000
212	A	311	ILE	0	-0.030	-0.006	47.808	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	312	SER	0	-0.023	-0.010	48.026	0.004	0.004	0.000	0.000	0.000	0.000
214	A	313	VAL	0	0.025	0.007	49.336	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	314	VAL	0	0.015	0.000	46.848	0.005	0.005	0.000	0.000	0.000	0.000
216	A	315	PHE	0	-0.007	0.007	49.642	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	316	SER	0	0.015	-0.002	46.740	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	317	THR	0	-0.002	-0.018	48.241	0.005	0.005	0.000	0.000	0.000	0.000
219	A	318	ALA	0	0.001	0.010	47.238	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	319	SER	0	-0.055	-0.022	44.031	0.001	0.001	0.000	0.000	0.000	0.000
221	A	320	TRP	0	0.024	0.024	45.469	0.000	0.000	0.000	0.000	0.000	0.000
222	A	321	GLU	-1	-0.954	-1.000	44.539	-0.124	-0.124	0.000	0.000	0.000	0.000
223	A	322	GLY	0	0.037	0.050	48.469	0.001	0.001	0.000	0.000	0.000	0.000
224	A	323	ARG	1	0.933	0.953	49.008	0.097	0.097	0.000	0.000	0.000	0.000
225	A	324	ALA	0	-0.020	0.003	52.283	0.003	0.003	0.000	0.000	0.000	0.000
226	A	325	ASP	-1	-0.942	-0.955	55.007	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	326	PHE	0	0.014	-0.030	53.251	0.001	0.001	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.049	-0.012	57.345	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	328	GLN	0	0.087	0.007	54.805	0.001	0.001	0.000	0.000	0.000	0.000
230	A	329	ALA	0	-0.079	-0.033	57.922	0.000	0.000	0.000	0.000	0.000	0.000
231	A	330	ASP	-1	-0.806	-0.886	59.638	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	331	VAL	0	-0.049	-0.016	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	332	HIS	0	0.047	0.023	58.144	0.001	0.001	0.000	0.000	0.000	0.000
234	A	333	ARG	1	0.902	0.933	58.423	0.064	0.064	0.000	0.000	0.000	0.000
235	A	334	GLN	0	-0.026	-0.015	52.320	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	335	ILE	0	-0.009	-0.007	53.732	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	336	ALA	0	-0.006	-0.004	55.888	0.000	0.000	0.000	0.000	0.000	0.000
238	A	337	ILE	0	0.020	0.029	52.514	0.002	0.002	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.021	-0.005	57.137	0.000	0.000	0.000	0.000	0.000	0.000
240	A	339	PHE	0	0.001	-0.008	56.509	0.000	0.000	0.000	0.000	0.000	0.000
241	A	340	LYS	1	0.886	0.967	59.796	0.066	0.066	0.000	0.000	0.000	0.000
242	A	341	THR	0	0.047	0.022	59.103	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	342	PRO	0	0.051	0.050	55.463	0.003	0.003	0.000	0.000	0.000	0.000
244	A	343	PRO	0	0.023	0.022	58.007	0.000	0.000	0.000	0.000	0.000	0.000
245	A	344	TYR	0	-0.039	-0.034	53.002	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	345	GLU	-1	-0.946	-0.988	51.769	-0.084	-0.084	0.000	0.000	0.000	0.000
247	A	346	ASP	-1	-0.928	-0.955	55.926	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	347	LEU	0	-0.001	0.008	57.072	0.001	0.001	0.000	0.000	0.000	0.000
249	A	348	GLU	-1	-0.896	-0.938	60.735	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	349	ILE	0	-0.054	-0.015	60.008	0.002	0.002	0.000	0.000	0.000	0.000
251	A	350	SER	0	-0.011	-0.006	62.987	0.001	0.001	0.000	0.000	0.000	0.000
252	A	351	GLU	-1	-0.935	-0.978	60.637	-0.059	-0.059	0.000	0.000	0.000	0.000
253	A	352	PRO	0	-0.018	-0.002	60.155	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.010	0.005	53.703	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	354	THR	0	-0.035	-0.035	51.305	0.002	0.002	0.000	0.000	0.000	0.000
256	A	355	VAL	0	-0.038	-0.009	52.073	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	356	ASN	0	-0.005	0.002	46.780	0.001	0.001	0.000	0.000	0.000	0.000
258	A	357	VAL	0	0.049	0.043	50.154	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	358	PHE	0	0.026	-0.003	44.444	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	359	LEU	0	-0.015	-0.014	47.881	0.002	0.002	0.000	0.000	0.000	0.000
261	A	360	GLN	0	0.016	0.004	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	361	ARG	1	0.797	0.900	41.208	0.146	0.146	0.000	0.000	0.000	0.000
263	A	362	LEU	0	-0.022	-0.001	43.348	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	363	THR	0	-0.063	-0.047	40.922	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	364	ASP	-1	-0.805	-0.912	37.879	-0.163	-0.163	0.000	0.000	0.000	0.000
266	A	365	GLY	0	0.020	0.023	38.484	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	366	VAL	0	-0.050	-0.031	37.484	0.002	0.002	0.000	0.000	0.000	0.000
268	A	367	CYS	0	-0.014	-0.035	40.084	0.007	0.007	0.000	0.000	0.000	0.000
269	A	368	SER	0	-0.077	-0.013	42.080	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	369	GLU	-1	-0.956	-0.964	43.061	-0.130	-0.130	0.000	0.000	0.000	0.000
271	A	370	PRO	0	-0.027	-0.025	44.131	0.005	0.005	0.000	0.000	0.000	0.000
272	A	371	LEU	0	0.011	0.008	47.238	0.001	0.001	0.000	0.000	0.000	0.000
273	A	372	PRO	0	-0.044	-0.038	50.378	0.002	0.002	0.000	0.000	0.000	0.000
274	A	373	PHE	0	0.043	0.034	52.928	0.002	0.002	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.024	-0.005	55.092	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	375	TYR	0	-0.009	0.007	55.868	0.001	0.001	0.000	0.000	0.000	0.000
277	A	376	LEU	0	-0.001	-0.008	59.836	0.001	0.001	0.000	0.000	0.000	0.000
278	A	377	PRO	0	0.063	0.050	62.948	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	378	ARG	1	0.827	0.887	65.165	0.054	0.054	0.000	0.000	0.000	0.000

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