FMO DATABASE

FMODB ID: NN96Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3616537.545009
FMO2-HF: Nuclear repulsion	3503553.438369
FMO2-HF: Total energy	-112984.10664
FMO2-MP2: Total energy	-113307.388532

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.
-7.88	-7.255	6.884	-4.214	-3.293	-0.032

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 : 0.006 / q_NPA : 0.000

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	0.983	0.979	2.043	-6.090	-5.519	6.885	-4.197	-3.258	-0.032
4	A	103	PRO	0	-0.009	0.008	4.682	0.469	0.523	-0.001	-0.017	-0.035	0.000
5	A	104	TYR	0	0.031	-0.013	8.397	0.221	0.221	0.000	0.000	0.000	0.000
6	A	105	LEU	0	-0.020	-0.017	10.944	0.158	0.158	0.000	0.000	0.000	0.000
7	A	106	VAL	0	0.033	0.017	14.620	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	107	ILE	0	-0.012	-0.001	16.950	0.060	0.060	0.000	0.000	0.000	0.000
9	A	108	THR	0	-0.014	-0.018	19.933	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	109	GLU	-1	-0.789	-0.881	22.438	-0.293	-0.293	0.000	0.000	0.000	0.000
11	A	110	GLN	0	0.040	0.020	22.654	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	111	PRO	0	-0.053	-0.027	26.986	0.024	0.024	0.000	0.000	0.000	0.000
13	A	112	LYS	1	0.858	0.915	29.904	0.202	0.202	0.000	0.000	0.000	0.000
14	A	113	GLN	0	0.047	0.037	30.551	0.029	0.029	0.000	0.000	0.000	0.000
15	A	114	ARG	1	0.882	0.935	33.394	0.211	0.211	0.000	0.000	0.000	0.000
16	A	115	GLY	0	0.049	0.029	37.282	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	116	MET	0	0.005	0.021	36.216	0.006	0.006	0.000	0.000	0.000	0.000
18	A	117	ARG	1	0.863	0.930	38.794	0.129	0.129	0.000	0.000	0.000	0.000
19	A	118	PHE	0	-0.023	-0.017	36.124	0.000	0.000	0.000	0.000	0.000	0.000
20	A	119	ARG	1	0.863	0.913	40.440	0.140	0.140	0.000	0.000	0.000	0.000
21	A	120	TYR	0	0.041	0.003	41.801	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	121	GLU	-1	-0.879	-0.944	42.887	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	122	CYS	0	-0.026	-0.018	44.373	0.001	0.001	0.000	0.000	0.000	0.000
24	A	123	GLU	-1	-0.815	-0.879	45.353	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	124	GLY	0	0.023	0.037	44.676	0.000	0.000	0.000	0.000	0.000	0.000
26	A	125	ARG	1	0.837	0.888	39.393	0.132	0.132	0.000	0.000	0.000	0.000
27	A	126	SER	0	0.021	0.005	41.923	0.007	0.007	0.000	0.000	0.000	0.000
28	A	127	ALA	0	0.005	0.002	41.712	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	128	GLY	0	0.005	0.002	40.757	0.001	0.001	0.000	0.000	0.000	0.000
30	A	129	SER	0	-0.052	-0.018	35.558	0.006	0.006	0.000	0.000	0.000	0.000
31	A	130	ILE	0	-0.025	-0.040	31.519	0.002	0.002	0.000	0.000	0.000	0.000
32	A	131	LEU	0	-0.004	0.018	33.178	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	132	GLY	0	-0.006	-0.003	30.544	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	133	GLU	-1	-0.949	-0.973	28.891	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	134	SER	0	-0.032	-0.035	30.178	0.016	0.016	0.000	0.000	0.000	0.000
36	A	135	SER	0	-0.068	-0.056	32.694	0.018	0.018	0.000	0.000	0.000	0.000
37	A	136	THR	0	0.051	0.027	35.374	0.013	0.013	0.000	0.000	0.000	0.000
38	A	137	GLU	-1	-0.828	-0.903	38.848	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	138	ALA	0	-0.042	-0.029	40.304	0.009	0.009	0.000	0.000	0.000	0.000
40	A	139	SER	0	-0.069	-0.035	35.774	0.001	0.001	0.000	0.000	0.000	0.000
41	A	140	LYS	1	0.818	0.907	35.472	0.141	0.141	0.000	0.000	0.000	0.000
42	A	141	THR	0	0.055	0.044	30.133	0.000	0.000	0.000	0.000	0.000	0.000
43	A	142	GLN	0	-0.013	-0.004	30.681	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	143	PRO	0	0.007	0.004	27.698	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	144	ALA	0	0.027	0.030	24.587	0.003	0.003	0.000	0.000	0.000	0.000
46	A	145	ILE	0	-0.033	-0.008	18.245	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	146	GLU	-1	-0.876	-0.923	16.535	-0.774	-0.774	0.000	0.000	0.000	0.000
48	A	147	LEU	0	-0.006	-0.030	14.807	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	148	ARG	1	0.856	0.921	11.245	1.327	1.327	0.000	0.000	0.000	0.000
50	A	149	ASP	-1	-0.818	-0.909	7.944	-2.575	-2.575	0.000	0.000	0.000	0.000
51	A	150	CYS	0	-0.062	-0.024	8.981	0.000	0.000	0.000	0.000	0.000	0.000
52	A	151	GLY	0	0.022	0.014	10.994	0.197	0.197	0.000	0.000	0.000	0.000
53	A	152	GLY	0	0.015	0.003	11.172	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	153	LEU	0	-0.041	-0.015	10.888	0.099	0.099	0.000	0.000	0.000	0.000
55	A	154	ARG	1	0.805	0.874	14.070	0.135	0.135	0.000	0.000	0.000	0.000
56	A	155	GLU	-1	-0.813	-0.889	17.793	-0.205	-0.205	0.000	0.000	0.000	0.000
57	A	156	VAL	0	-0.028	-0.008	14.772	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	157	GLU	-1	-0.861	-0.899	17.705	-0.219	-0.219	0.000	0.000	0.000	0.000
59	A	158	VAL	0	-0.010	-0.009	18.782	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	159	THR	0	-0.019	-0.023	20.789	0.044	0.044	0.000	0.000	0.000	0.000
61	A	160	ALA	0	0.000	0.011	22.584	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	161	CYS	0	0.025	0.004	25.178	0.040	0.040	0.000	0.000	0.000	0.000
63	A	162	LEU	0	-0.056	-0.001	26.626	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	163	VAL	0	-0.011	-0.013	25.649	0.015	0.015	0.000	0.000	0.000	0.000
65	A	164	TRP	0	-0.033	-0.027	28.872	0.000	0.000	0.000	0.000	0.000	0.000
66	A	165	LYS	1	0.856	0.922	30.017	0.228	0.228	0.000	0.000	0.000	0.000
67	A	166	ASP	-1	-0.757	-0.858	28.576	-0.263	-0.263	0.000	0.000	0.000	0.000
68	A	167	TRP	0	0.020	-0.003	23.088	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	168	PRO	0	0.016	0.023	26.505	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	169	HIS	0	0.028	0.020	25.202	0.001	0.001	0.000	0.000	0.000	0.000
71	A	170	ARG	1	0.905	0.943	27.010	0.160	0.160	0.000	0.000	0.000	0.000
72	A	171	VAL	0	0.049	0.028	29.280	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	172	HIS	0	0.022	0.016	30.204	0.010	0.010	0.000	0.000	0.000	0.000
74	A	173	PRO	0	0.002	0.001	33.058	0.004	0.004	0.000	0.000	0.000	0.000
75	A	174	HIS	0	-0.034	-0.034	35.387	0.001	0.001	0.000	0.000	0.000	0.000
76	A	175	SER	0	0.042	0.015	34.164	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	176	LEU	0	-0.020	0.007	28.995	0.003	0.003	0.000	0.000	0.000	0.000
78	A	177	VAL	0	-0.016	-0.008	32.948	0.002	0.002	0.000	0.000	0.000	0.000
79	A	178	GLY	0	0.082	0.016	34.286	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	179	LYS	1	0.849	0.894	31.195	0.200	0.200	0.000	0.000	0.000	0.000
81	A	180	ASP	-1	-0.830	-0.886	29.783	-0.213	-0.213	0.000	0.000	0.000	0.000
82	A	181	CYS	0	-0.048	0.017	30.217	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	182	THR	0	-0.001	-0.019	31.941	0.014	0.014	0.000	0.000	0.000	0.000
84	A	183	ASP	-1	-0.910	-0.946	32.332	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	184	GLY	0	-0.020	-0.016	31.922	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	185	VAL	0	-0.020	-0.009	26.441	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	186	CYS	0	0.005	-0.011	27.671	0.015	0.015	0.000	0.000	0.000	0.000
88	A	187	ARG	1	0.879	0.933	23.917	0.218	0.218	0.000	0.000	0.000	0.000
89	A	188	VAL	0	0.027	0.000	23.947	0.011	0.011	0.000	0.000	0.000	0.000
90	A	189	ARG	1	0.801	0.875	22.392	0.188	0.188	0.000	0.000	0.000	0.000
91	A	190	LEU	0	-0.009	-0.003	20.494	0.023	0.023	0.000	0.000	0.000	0.000
92	A	191	ARG	1	0.892	0.936	19.199	0.256	0.256	0.000	0.000	0.000	0.000
93	A	192	PRO	0	0.062	0.033	15.633	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	193	HIS	0	-0.044	-0.026	18.341	0.053	0.053	0.000	0.000	0.000	0.000
95	A	194	VAL	0	0.016	0.013	20.653	0.029	0.029	0.000	0.000	0.000	0.000
96	A	195	SER	0	0.024	0.001	17.841	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	196	PRO	0	-0.002	0.025	19.361	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	197	ARG	1	0.865	0.916	19.368	0.482	0.482	0.000	0.000	0.000	0.000
99	A	198	HIS	0	-0.012	0.013	22.066	0.021	0.021	0.000	0.000	0.000	0.000
100	A	199	SER	0	0.025	0.004	25.355	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	200	PHE	0	0.027	0.006	24.459	0.009	0.009	0.000	0.000	0.000	0.000
102	A	201	ASN	0	0.013	0.003	29.299	0.010	0.010	0.000	0.000	0.000	0.000
103	A	202	ASN	0	-0.005	-0.002	32.757	0.004	0.004	0.000	0.000	0.000	0.000
104	A	203	LEU	0	0.026	0.024	29.990	0.011	0.011	0.000	0.000	0.000	0.000
105	A	204	GLY	0	0.056	0.029	33.560	0.005	0.005	0.000	0.000	0.000	0.000
106	A	205	ILE	0	0.002	0.015	34.122	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	206	GLN	0	0.018	0.025	36.385	0.009	0.009	0.000	0.000	0.000	0.000
108	A	207	CYS	0	-0.009	0.012	38.364	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	208	VAL	0	0.030	0.010	39.806	0.007	0.007	0.000	0.000	0.000	0.000
110	A	209	ARG	1	0.812	0.839	42.190	0.100	0.100	0.000	0.000	0.000	0.000
111	A	210	LYS	1	0.868	0.905	42.921	0.123	0.123	0.000	0.000	0.000	0.000
112	A	211	LYN	0	0.066	0.052	44.826	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	212	GLU	-1	-0.835	-0.880	42.878	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	213	ILE	0	-0.018	-0.006	38.977	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	214	GLU	-1	-0.814	-0.924	39.766	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	215	ALA	0	0.020	0.013	40.116	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	216	ALA	0	-0.039	-0.023	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	217	ILE	0	-0.041	-0.023	33.374	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	218	GLU	-1	-0.829	-0.904	35.175	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	219	ARG	1	0.964	0.973	36.238	0.116	0.116	0.000	0.000	0.000	0.000
121	A	220	LYS	1	0.804	0.907	32.434	0.175	0.175	0.000	0.000	0.000	0.000
122	A	221	ILE	0	0.007	0.008	31.199	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	222	GLN	0	-0.094	-0.044	32.226	0.005	0.005	0.000	0.000	0.000	0.000
124	A	223	LEU	0	-0.048	-0.008	32.922	0.007	0.007	0.000	0.000	0.000	0.000
125	A	224	GLY	0	-0.004	-0.001	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	225	ILE	0	-0.090	-0.049	28.062	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	226	ASP	-1	-0.757	-0.913	27.284	-0.222	-0.222	0.000	0.000	0.000	0.000
128	A	227	PRO	0	-0.073	-0.040	23.085	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	228	TYR	0	-0.009	-0.025	20.278	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	229	ASN	0	-0.104	-0.030	24.323	0.006	0.006	0.000	0.000	0.000	0.000
131	A	230	ALA	0	0.031	0.003	27.213	0.006	0.006	0.000	0.000	0.000	0.000
132	A	231	GLY	0	-0.006	0.010	30.344	0.006	0.006	0.000	0.000	0.000	0.000
133	A	232	SER	0	-0.005	-0.014	32.158	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	233	LEU	0	-0.019	-0.007	35.806	0.007	0.007	0.000	0.000	0.000	0.000
135	A	234	LYS	1	0.950	0.967	37.776	0.105	0.105	0.000	0.000	0.000	0.000
136	A	235	ASN	0	-0.029	-0.001	34.900	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	236	HIS	0	0.037	0.029	37.101	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	237	GLN	0	-0.002	-0.016	39.009	0.012	0.012	0.000	0.000	0.000	0.000
139	A	238	GLU	-1	-0.794	-0.876	39.263	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	239	VAL	0	-0.037	-0.022	36.191	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	240	ASP	-1	-0.845	-0.907	36.218	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	241	MET	0	-0.076	-0.033	37.639	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	242	ASN	0	-0.006	-0.019	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	243	VAL	0	0.006	0.010	33.605	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	244	VAL	0	-0.031	0.009	31.874	0.005	0.005	0.000	0.000	0.000	0.000
146	A	245	ARG	1	0.874	0.919	24.615	0.367	0.367	0.000	0.000	0.000	0.000
147	A	246	ILE	0	0.006	0.018	25.538	0.005	0.005	0.000	0.000	0.000	0.000
148	A	247	CYS	0	-0.049	0.023	21.417	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	248	PHE	0	0.041	0.002	20.375	0.040	0.040	0.000	0.000	0.000	0.000
150	A	249	GLN	0	0.053	0.034	18.047	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	250	ALA	0	0.056	0.006	15.340	0.034	0.034	0.000	0.000	0.000	0.000
152	A	251	SER	0	-0.055	-0.011	15.602	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	252	TYR	0	0.051	0.018	9.467	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	253	ARG	1	0.914	0.945	15.692	0.171	0.171	0.000	0.000	0.000	0.000
155	A	254	ASP	-1	-0.811	-0.893	13.125	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	255	GLN	0	-0.001	0.017	13.450	0.069	0.069	0.000	0.000	0.000	0.000
157	A	256	GLN	0	0.006	-0.004	17.615	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	257	GLY	0	0.043	0.017	18.647	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	258	HIS	0	0.031	0.022	17.174	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	259	LEU	0	-0.030	-0.014	16.843	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	260	HIS	0	-0.002	0.006	11.555	0.060	0.060	0.000	0.000	0.000	0.000
162	A	261	ARG	1	0.920	0.938	13.503	0.316	0.316	0.000	0.000	0.000	0.000
163	A	262	MET	0	-0.057	0.019	11.235	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	263	ASP	-1	-0.895	-0.954	11.022	-1.163	-1.163	0.000	0.000	0.000	0.000
165	A	264	PRO	0	-0.055	-0.028	13.744	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	265	ILE	0	0.031	0.031	14.824	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	266	LEU	0	-0.007	-0.004	18.649	0.075	0.075	0.000	0.000	0.000	0.000
168	A	267	SER	0	-0.001	-0.022	21.877	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	268	GLU	-1	-0.801	-0.900	24.563	-0.433	-0.433	0.000	0.000	0.000	0.000
170	A	269	PRO	0	-0.068	-0.037	27.216	0.010	0.010	0.000	0.000	0.000	0.000
171	A	270	VAL	0	-0.003	0.006	30.491	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	TYR	0	0.013	-0.011	33.033	0.010	0.010	0.000	0.000	0.000	0.000
173	A	272	ASP	-1	-0.772	-0.887	36.779	-0.151	-0.151	0.000	0.000	0.000	0.000
174	A	273	LYS	1	0.847	0.924	39.879	0.146	0.146	0.000	0.000	0.000	0.000
175	A	274	LYS	1	0.771	0.870	42.699	0.148	0.148	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.031	-0.015	42.546	0.005	0.005	0.000	0.000	0.000	0.000
177	A	276	THR	0	-0.090	-0.040	44.530	0.004	0.004	0.000	0.000	0.000	0.000
178	A	277	ASN	0	0.089	0.031	43.221	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.050	0.032	38.709	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	279	SER	0	-0.116	-0.050	39.947	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	280	GLU	-1	-0.812	-0.928	40.401	-0.170	-0.170	0.000	0.000	0.000	0.000
182	A	281	LEU	0	0.009	0.017	42.006	0.006	0.006	0.000	0.000	0.000	0.000
183	A	282	ARG	1	0.857	0.893	44.820	0.123	0.123	0.000	0.000	0.000	0.000
184	A	283	ILE	0	0.042	0.028	47.498	0.004	0.004	0.000	0.000	0.000	0.000
185	A	284	CYS	0	-0.067	-0.028	50.968	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.900	0.936	53.515	0.085	0.085	0.000	0.000	0.000	0.000
187	A	286	ILE	0	0.067	0.038	55.420	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	287	ASN	0	-0.049	-0.024	57.947	0.002	0.002	0.000	0.000	0.000	0.000
189	A	288	LYS	1	0.837	0.915	60.720	0.070	0.070	0.000	0.000	0.000	0.000
190	A	289	GLU	-1	-0.903	-0.953	57.792	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	290	SER	0	-0.013	-0.001	59.079	0.000	0.000	0.000	0.000	0.000	0.000
192	A	291	GLY	0	0.073	0.032	61.754	0.001	0.001	0.000	0.000	0.000	0.000
193	A	292	PRO	0	-0.017	-0.015	62.532	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	293	CYS	0	-0.037	-0.021	60.922	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	294	THR	0	-0.029	-0.020	61.218	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	295	GLY	0	0.023	0.034	61.602	0.000	0.000	0.000	0.000	0.000	0.000
197	A	296	GLY	0	-0.027	-0.024	62.206	0.003	0.003	0.000	0.000	0.000	0.000
198	A	297	GLU	-1	-0.868	-0.924	63.342	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.857	-0.932	62.790	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.007	0.001	59.264	0.001	0.001	0.000	0.000	0.000	0.000
201	A	300	TYR	0	-0.077	-0.037	60.273	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	301	LEU	0	0.029	0.018	52.792	0.000	0.000	0.000	0.000	0.000	0.000
203	A	302	LEU	0	-0.033	-0.004	56.393	0.000	0.000	0.000	0.000	0.000	0.000
204	A	303	CYS	0	0.001	-0.003	51.201	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	304	ASP	-1	-0.810	-0.890	48.027	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.904	0.954	49.275	0.103	0.103	0.000	0.000	0.000	0.000
207	A	306	VAL	0	0.051	0.048	47.674	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	307	GLN	0	-0.048	-0.046	46.392	0.004	0.004	0.000	0.000	0.000	0.000
209	A	308	LYS	1	0.873	0.926	50.973	0.082	0.082	0.000	0.000	0.000	0.000
210	A	309	GLU	-1	-0.883	-0.937	50.884	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	310	ASP	-1	-0.779	-0.864	45.695	-0.129	-0.129	0.000	0.000	0.000	0.000
212	A	311	ILE	0	-0.027	0.004	47.329	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	312	SER	0	-0.004	0.001	47.913	0.005	0.005	0.000	0.000	0.000	0.000
214	A	313	VAL	0	0.009	-0.008	49.573	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	314	VAL	0	0.008	0.008	46.932	0.005	0.005	0.000	0.000	0.000	0.000
216	A	315	PHE	0	0.030	0.023	50.043	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	316	SER	0	-0.006	-0.017	47.023	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	317	THR	0	0.012	-0.002	48.465	0.004	0.004	0.000	0.000	0.000	0.000
219	A	318	ALA	0	-0.012	-0.008	46.928	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	319	SER	0	-0.057	-0.022	43.936	0.002	0.002	0.000	0.000	0.000	0.000
221	A	320	TRP	0	0.037	0.036	45.392	0.000	0.000	0.000	0.000	0.000	0.000
222	A	321	GLU	-1	-0.868	-0.946	44.941	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	322	GLY	0	0.059	0.043	48.406	0.002	0.002	0.000	0.000	0.000	0.000
224	A	323	ARG	1	0.905	0.937	48.413	0.102	0.102	0.000	0.000	0.000	0.000
225	A	324	ALA	0	-0.021	0.003	51.809	0.003	0.003	0.000	0.000	0.000	0.000
226	A	325	ASP	-1	-0.933	-0.953	54.752	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	326	PHE	0	0.007	-0.018	52.916	0.001	0.001	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.024	-0.023	57.643	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	328	GLN	0	0.049	-0.012	54.584	0.000	0.000	0.000	0.000	0.000	0.000
230	A	329	ALA	0	-0.032	-0.020	57.890	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	330	ASP	-1	-0.787	-0.850	59.380	-0.070	-0.070	0.000	0.000	0.000	0.000
232	A	331	VAL	0	-0.019	-0.002	54.522	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	332	HIS	0	0.045	0.025	57.865	0.001	0.001	0.000	0.000	0.000	0.000
234	A	333	ARG	1	0.919	0.935	58.211	0.068	0.068	0.000	0.000	0.000	0.000
235	A	334	GLN	0	0.010	0.005	52.326	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	335	ILE	0	-0.037	-0.014	53.307	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	336	ALA	0	-0.004	-0.002	55.397	0.000	0.000	0.000	0.000	0.000	0.000
238	A	337	ILE	0	0.009	0.018	52.313	0.002	0.002	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.025	-0.009	56.927	0.000	0.000	0.000	0.000	0.000	0.000
240	A	339	PHE	0	-0.021	-0.022	56.482	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	340	LYS	1	0.869	0.936	59.403	0.071	0.071	0.000	0.000	0.000	0.000
242	A	341	THR	0	0.020	0.005	58.758	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	342	PRO	0	0.053	0.044	55.118	0.003	0.003	0.000	0.000	0.000	0.000
244	A	343	PRO	0	0.001	0.014	58.209	0.000	0.000	0.000	0.000	0.000	0.000
245	A	344	TYR	0	-0.067	-0.059	53.034	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	345	GLU	-1	-0.895	-0.935	51.876	-0.086	-0.086	0.000	0.000	0.000	0.000
247	A	346	ASP	-1	-0.924	-0.969	56.051	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	347	LEU	0	-0.010	0.004	57.036	0.002	0.002	0.000	0.000	0.000	0.000
249	A	348	GLU	-1	-0.892	-0.941	60.903	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	349	ILE	0	-0.051	-0.004	60.045	0.002	0.002	0.000	0.000	0.000	0.000
251	A	350	SER	0	-0.006	-0.017	63.128	0.001	0.001	0.000	0.000	0.000	0.000
252	A	351	GLU	-1	-0.902	-0.956	60.746	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	352	PRO	0	-0.022	-0.011	60.308	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.000	0.006	53.886	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	354	THR	0	-0.049	-0.034	51.154	0.002	0.002	0.000	0.000	0.000	0.000
256	A	355	VAL	0	-0.019	-0.005	52.288	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	356	ASN	0	-0.021	-0.003	47.013	0.002	0.002	0.000	0.000	0.000	0.000
258	A	357	VAL	0	0.025	0.014	50.044	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	358	PHE	0	-0.014	-0.017	44.430	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	359	LEU	0	-0.007	-0.004	47.846	0.003	0.003	0.000	0.000	0.000	0.000
261	A	360	GLN	0	-0.017	-0.018	43.342	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	361	ARG	1	0.763	0.864	40.693	0.158	0.158	0.000	0.000	0.000	0.000
263	A	362	LEU	0	-0.031	-0.018	43.331	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	363	THR	0	-0.060	-0.050	40.849	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	364	ASP	-1	-0.786	-0.875	37.889	-0.174	-0.174	0.000	0.000	0.000	0.000
266	A	365	GLY	0	0.026	0.031	38.237	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	366	VAL	0	-0.032	-0.014	37.362	0.000	0.000	0.000	0.000	0.000	0.000
268	A	367	CYS	0	-0.013	-0.027	40.021	0.007	0.007	0.000	0.000	0.000	0.000
269	A	368	SER	0	-0.092	-0.035	42.046	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	369	GLU	-1	-0.893	-0.954	43.237	-0.145	-0.145	0.000	0.000	0.000	0.000
271	A	370	PRO	0	-0.060	-0.006	44.284	0.006	0.006	0.000	0.000	0.000	0.000
272	A	371	LEU	0	0.026	0.016	47.355	0.001	0.001	0.000	0.000	0.000	0.000
273	A	372	PRO	0	-0.008	-0.021	50.644	0.002	0.002	0.000	0.000	0.000	0.000
274	A	373	PHE	0	0.027	0.021	52.899	0.002	0.002	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.042	-0.010	55.131	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	375	TYR	0	0.006	-0.012	56.002	0.001	0.001	0.000	0.000	0.000	0.000
277	A	376	LEU	0	-0.002	0.001	59.864	0.001	0.001	0.000	0.000	0.000	0.000
278	A	377	PRO	0	0.108	0.054	63.276	0.000	0.000	0.000	0.000	0.000	0.000
279	A	378	ARG	1	0.746	0.863	64.674	0.058	0.058	0.000	0.000	0.000	0.000

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