FMO DATABASE

FMODB ID: N29MQ

Calculation Name: 1A3Q-A-Xray372

Preferred Name: Nuclear factor NF-kappa-B p100/p49 subunits

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A3Q

Chain ID: A

ChEMBL ID: CHEMBL3003

UniProt ID: Q00653

Base Structure: X-ray

Registration Date: 2023-09-27

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3682108.715968
FMO2-HF: Nuclear repulsion	3568636.413153
FMO2-HF: Total energy	-113472.302815
FMO2-MP2: Total energy	-113801.07157

3D Structure Molmil

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:37:GLY)

Summations of interaction energy for fragment #1(A:37:GLY)

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.
3.765	4.91	-0.008	-0.559	-0.578	0.001

Interaction energy analysis for fragmet #1(A:37:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.021

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	39	TYR	0	-0.013	0.007	3.900	1.064	2.167	-0.006	-0.526	-0.572	0.001
4	A	40	LEU	0	-0.001	-0.008	6.712	0.422	0.422	0.000	0.000	0.000	0.000
5	A	41	VAL	0	-0.001	0.001	10.444	0.001	0.001	0.000	0.000	0.000	0.000
6	A	42	ILE	0	-0.017	-0.017	12.454	0.099	0.099	0.000	0.000	0.000	0.000
7	A	43	VAL	0	-0.026	-0.013	15.458	0.007	0.007	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.843	-0.924	17.361	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	45	GLN	0	0.118	0.059	19.567	0.020	0.020	0.000	0.000	0.000	0.000
10	A	46	PRO	0	0.014	0.011	22.132	0.028	0.028	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.921	0.972	25.369	0.186	0.186	0.000	0.000	0.000	0.000
12	A	48	GLN	0	0.030	0.017	27.473	0.001	0.001	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.911	0.960	29.541	0.179	0.179	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.022	0.009	33.274	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	51	PHE	0	0.038	0.033	32.237	0.006	0.006	0.000	0.000	0.000	0.000
16	A	52	ARG	1	0.865	0.954	34.586	0.117	0.117	0.000	0.000	0.000	0.000
17	A	53	PHE	0	0.001	0.008	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	54	ARG	1	0.890	0.939	36.100	0.132	0.132	0.000	0.000	0.000	0.000
19	A	55	TYR	0	-0.015	0.009	37.755	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	56	GLY	0	0.028	-0.006	39.726	0.000	0.000	0.000	0.000	0.000	0.000
21	A	57	CYS	0	-0.043	-0.018	40.558	0.000	0.000	0.000	0.000	0.000	0.000
22	A	58	GLU	-1	-0.799	-0.903	41.573	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	59	GLY	0	0.053	0.031	41.392	0.004	0.004	0.000	0.000	0.000	0.000
24	A	60	PRO	0	-0.023	-0.009	37.204	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.011	-0.009	36.585	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	62	HIS	0	0.012	0.000	37.564	0.002	0.002	0.000	0.000	0.000	0.000
27	A	63	GLY	0	-0.020	0.000	35.584	0.000	0.000	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.034	-0.010	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	65	LEU	0	-0.027	-0.023	26.753	0.004	0.004	0.000	0.000	0.000	0.000
30	A	66	PRO	0	-0.013	-0.014	28.303	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.004	-0.010	25.839	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	68	ALA	0	-0.038	-0.027	25.024	0.025	0.025	0.000	0.000	0.000	0.000
33	A	69	SER	0	0.020	0.016	26.220	0.021	0.021	0.000	0.000	0.000	0.000
34	A	70	SER	0	-0.063	-0.026	28.740	0.006	0.006	0.000	0.000	0.000	0.000
35	A	71	GLU	-1	-0.901	-0.939	31.337	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	72	LYS	1	0.977	0.967	34.654	0.113	0.113	0.000	0.000	0.000	0.000
37	A	73	GLY	0	-0.034	-0.022	36.578	0.000	0.000	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.952	0.981	31.605	0.135	0.135	0.000	0.000	0.000	0.000
39	A	75	LYS	1	0.905	0.975	30.638	0.166	0.166	0.000	0.000	0.000	0.000
40	A	76	THR	0	0.077	0.053	25.800	0.004	0.004	0.000	0.000	0.000	0.000
41	A	77	TYR	0	0.020	0.001	25.533	0.023	0.023	0.000	0.000	0.000	0.000
42	A	78	PRO	0	0.016	0.017	22.709	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.038	-0.028	18.374	0.024	0.024	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.034	0.003	15.185	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	81	LYS	1	0.937	0.968	11.884	0.812	0.812	0.000	0.000	0.000	0.000
46	A	82	ILE	0	0.006	0.005	8.450	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	83	CYS	0	-0.036	-0.020	7.723	0.455	0.455	0.000	0.000	0.000	0.000
48	A	84	ASN	0	0.017	-0.006	4.253	-1.763	-1.710	-0.001	-0.029	-0.023	0.000
49	A	85	TYR	0	-0.025	-0.018	5.070	-0.306	-0.317	-0.001	-0.004	0.017	0.000
50	A	86	GLU	-1	-0.833	-0.912	5.815	1.004	1.004	0.000	0.000	0.000	0.000
51	A	87	GLY	0	0.008	0.012	7.805	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	88	PRO	0	0.013	0.001	11.540	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	89	ALA	0	0.006	0.001	11.929	0.004	0.004	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.864	0.932	14.028	0.368	0.368	0.000	0.000	0.000	0.000
55	A	91	ILE	0	0.016	0.016	14.516	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.910	-0.971	16.705	-0.261	-0.261	0.000	0.000	0.000	0.000
57	A	93	VAL	0	-0.016	-0.004	18.538	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	94	ASP	-1	-0.776	-0.887	21.073	-0.282	-0.282	0.000	0.000	0.000	0.000
59	A	95	LEU	0	-0.010	0.001	23.158	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	96	VAL	0	-0.011	0.002	21.814	0.018	0.018	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.011	-0.023	25.013	0.003	0.003	0.000	0.000	0.000	0.000
62	A	98	HIS	0	0.042	0.021	25.788	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	99	SER	0	0.015	0.005	27.046	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.900	-0.954	22.728	-0.317	-0.317	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.064	0.029	22.466	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	102	PRO	0	-0.041	0.006	19.637	0.018	0.018	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.995	1.007	22.650	0.222	0.222	0.000	0.000	0.000	0.000
68	A	104	ALA	0	-0.028	-0.036	25.286	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	105	HIS	0	0.070	0.032	26.487	0.019	0.019	0.000	0.000	0.000	0.000
70	A	106	ALA	0	0.017	-0.010	29.390	0.003	0.003	0.000	0.000	0.000	0.000
71	A	107	HIS	0	-0.025	-0.011	31.410	0.010	0.010	0.000	0.000	0.000	0.000
72	A	108	SER	0	0.011	0.004	29.843	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	109	LEU	0	0.000	0.021	24.632	0.007	0.007	0.000	0.000	0.000	0.000
74	A	110	VAL	0	0.024	0.008	29.269	0.010	0.010	0.000	0.000	0.000	0.000
75	A	111	GLY	0	0.064	0.027	30.779	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.983	0.980	27.659	0.189	0.189	0.000	0.000	0.000	0.000
77	A	113	GLN	0	-0.014	-0.016	24.605	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	114	CYS	0	-0.049	0.002	26.376	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	115	SER	0	0.047	0.021	27.072	0.017	0.017	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.874	-0.953	29.280	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	117	LEU	0	-0.038	-0.025	28.306	0.006	0.006	0.000	0.000	0.000	0.000
82	A	118	GLY	0	-0.068	-0.034	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.027	0.009	22.711	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	120	CYS	0	-0.029	-0.003	23.391	0.015	0.015	0.000	0.000	0.000	0.000
85	A	121	ALA	0	0.024	0.019	21.187	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.005	0.001	19.142	0.030	0.030	0.000	0.000	0.000	0.000
87	A	123	SER	0	-0.020	-0.010	18.293	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.024	0.009	14.242	0.026	0.026	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.038	0.001	15.929	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	126	PRO	0	0.018	0.001	15.314	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	127	LYS	1	0.964	0.992	14.811	0.100	0.100	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.840	-0.920	15.219	-0.422	-0.422	0.000	0.000	0.000	0.000
93	A	129	MET	0	-0.027	0.006	10.926	0.014	0.014	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.031	-0.029	14.070	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.033	0.016	16.706	0.061	0.061	0.000	0.000	0.000	0.000
96	A	132	GLN	0	0.040	0.023	18.963	0.000	0.000	0.000	0.000	0.000	0.000
97	A	133	PHE	0	-0.006	-0.021	18.696	0.037	0.037	0.000	0.000	0.000	0.000
98	A	134	ASN	0	0.004	-0.014	23.921	0.012	0.012	0.000	0.000	0.000	0.000
99	A	135	ASN	0	-0.059	-0.035	27.365	0.011	0.011	0.000	0.000	0.000	0.000
100	A	136	LEU	0	0.083	0.052	23.983	0.005	0.005	0.000	0.000	0.000	0.000
101	A	137	GLY	0	0.053	0.034	28.737	0.003	0.003	0.000	0.000	0.000	0.000
102	A	138	VAL	0	-0.004	-0.003	30.103	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	139	LEU	0	0.016	0.016	32.341	0.011	0.011	0.000	0.000	0.000	0.000
104	A	140	HIS	1	0.862	0.908	34.687	0.128	0.128	0.000	0.000	0.000	0.000
105	A	141	VAL	0	0.008	0.010	35.488	0.010	0.010	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.063	0.021	38.140	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	LYS	1	1.006	0.975	40.711	0.092	0.092	0.000	0.000	0.000	0.000
108	A	144	LYS	1	0.912	0.953	42.372	0.080	0.080	0.000	0.000	0.000	0.000
109	A	145	ASN	0	0.073	0.054	39.678	0.007	0.007	0.000	0.000	0.000	0.000
110	A	146	MET	0	-0.039	-0.014	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	147	MET	0	0.062	0.042	37.324	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.080	0.062	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.020	-0.031	34.233	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.017	-0.003	30.544	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	151	ILE	0	0.047	0.009	33.800	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.009	0.015	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.824	0.905	29.340	0.177	0.177	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.017	-0.011	29.754	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.014	0.001	31.164	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	156	ARG	1	0.949	0.953	28.061	0.135	0.135	0.000	0.000	0.000	0.000
121	A	157	GLN	0	-0.043	-0.019	26.170	0.001	0.001	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.955	0.980	27.196	0.091	0.091	0.000	0.000	0.000	0.000
123	A	159	LEU	0	-0.040	0.037	28.916	0.001	0.001	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.857	0.924	23.645	0.140	0.140	0.000	0.000	0.000	0.000
125	A	161	SER	0	-0.024	-0.030	21.792	0.002	0.002	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.951	0.985	24.464	0.104	0.104	0.000	0.000	0.000	0.000
127	A	163	PRO	0	0.054	-0.001	27.837	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	164	GLN	0	0.027	-0.005	31.210	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	165	GLY	0	0.010	0.035	33.536	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	166	LEU	0	-0.044	-0.011	34.196	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.022	0.024	37.626	0.003	0.003	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.852	-0.952	40.391	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	169	ALA	0	0.020	0.011	41.172	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.846	-0.921	35.634	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	171	GLN	0	-0.024	-0.009	37.427	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	172	ARG	1	0.920	0.952	39.529	0.055	0.055	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.920	-0.962	35.924	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	174	LEU	0	-0.012	0.004	33.058	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.902	-0.971	36.415	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	176	GLN	0	0.023	0.013	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.915	-0.952	31.593	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	178	ALA	0	0.024	0.013	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.868	0.921	36.821	0.077	0.077	0.000	0.000	0.000	0.000
144	A	180	GLU	-1	-0.960	-0.999	37.249	-0.091	-0.091	0.000	0.000	0.000	0.000
145	A	181	LEU	0	0.031	0.040	30.999	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	182	LYS	1	0.865	0.917	35.000	0.088	0.088	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.851	0.911	37.458	0.084	0.084	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.060	0.062	33.678	0.002	0.002	0.000	0.000	0.000	0.000
149	A	185	MET	0	-0.024	0.002	30.756	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	186	ASP	-1	-0.793	-0.883	33.138	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.077	-0.048	33.508	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.075	-0.049	35.605	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	ILE	0	0.015	0.017	29.630	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	190	VAL	0	-0.030	0.001	27.940	0.003	0.003	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.894	0.938	22.767	0.315	0.315	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.017	0.018	22.063	0.012	0.012	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.830	0.905	18.122	0.325	0.325	0.000	0.000	0.000	0.000
158	A	194	PHE	0	0.000	0.003	16.067	0.042	0.042	0.000	0.000	0.000	0.000
159	A	195	SER	0	0.005	-0.011	14.539	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	196	ALA	0	-0.003	0.001	11.193	0.077	0.077	0.000	0.000	0.000	0.000
161	A	197	PHE	0	-0.015	-0.013	11.870	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	198	LEU	0	0.049	0.030	6.484	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	199	ARG	1	0.914	0.948	11.147	0.340	0.340	0.000	0.000	0.000	0.000
164	A	206	SER	0	-0.015	-0.014	14.723	0.005	0.005	0.000	0.000	0.000	0.000
165	A	207	LEU	0	0.046	0.019	9.638	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	208	PRO	0	-0.034	-0.011	10.986	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	209	LEU	0	0.034	0.038	6.126	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	210	LYS	1	0.950	0.963	8.191	1.031	1.031	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.039	-0.007	10.219	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	212	VAL	0	0.011	0.008	12.309	0.020	0.020	0.000	0.000	0.000	0.000
171	A	213	ILE	0	-0.018	-0.024	14.933	0.066	0.066	0.000	0.000	0.000	0.000
172	A	214	SER	0	-0.023	-0.009	18.681	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	215	GLN	0	-0.033	-0.013	20.898	0.009	0.009	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.016	-0.027	23.811	0.002	0.002	0.000	0.000	0.000	0.000
175	A	217	ILE	0	0.004	0.013	26.100	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	HIS	0	-0.049	-0.034	29.411	0.002	0.002	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.793	-0.907	33.107	-0.141	-0.141	0.000	0.000	0.000	0.000
178	A	220	SER	0	-0.043	-0.051	35.777	0.010	0.010	0.000	0.000	0.000	0.000
179	A	221	LYS	1	0.930	0.956	38.155	0.112	0.112	0.000	0.000	0.000	0.000
180	A	222	SER	0	-0.033	0.002	38.658	0.010	0.010	0.000	0.000	0.000	0.000
181	A	223	PRO	0	-0.025	-0.047	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	224	GLY	0	0.037	0.034	41.199	0.002	0.002	0.000	0.000	0.000	0.000
183	A	225	ALA	0	0.014	-0.008	36.601	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	226	SER	0	-0.009	0.023	36.550	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	227	ASN	0	0.041	0.015	36.029	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	228	LEU	0	0.005	0.031	38.280	0.007	0.007	0.000	0.000	0.000	0.000
187	A	229	LYS	1	0.948	0.959	40.587	0.105	0.105	0.000	0.000	0.000	0.000
188	A	230	ILE	0	0.033	0.022	42.992	0.004	0.004	0.000	0.000	0.000	0.000
189	A	231	SER	0	-0.094	-0.036	46.178	0.000	0.000	0.000	0.000	0.000	0.000
190	A	232	ARG	1	0.936	0.942	48.314	0.067	0.067	0.000	0.000	0.000	0.000
191	A	233	MET	0	-0.032	-0.011	49.882	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	234	ASP	-1	-0.862	-0.931	53.334	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.897	0.973	56.095	0.055	0.055	0.000	0.000	0.000	0.000
194	A	236	THR	0	-0.030	-0.022	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	237	ALA	0	0.027	0.005	54.584	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	238	GLY	0	0.019	0.019	56.985	0.001	0.001	0.000	0.000	0.000	0.000
197	A	239	SER	0	0.008	0.016	58.590	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	VAL	0	-0.010	-0.015	57.032	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.940	0.948	58.240	0.041	0.041	0.000	0.000	0.000	0.000
200	A	242	GLY	0	-0.006	0.009	57.600	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	GLY	0	0.009	0.010	57.845	0.002	0.002	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.906	-0.949	58.549	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.943	-0.988	57.809	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	246	VAL	0	-0.021	-0.007	53.637	0.001	0.001	0.000	0.000	0.000	0.000
205	A	247	TYR	0	0.048	0.036	55.725	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	LEU	0	-0.008	-0.009	48.059	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.002	-0.004	51.538	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	CYS	0	0.003	-0.007	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	251	ASP	-1	-0.885	-0.934	43.509	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.870	0.929	45.016	0.095	0.095	0.000	0.000	0.000	0.000
211	A	253	VAL	0	0.013	0.019	44.034	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	254	GLN	0	-0.043	-0.053	43.068	0.001	0.001	0.000	0.000	0.000	0.000
213	A	255	LYS	1	0.976	0.982	46.203	0.070	0.070	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.867	-0.929	47.543	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	257	ASP	-1	-0.899	-0.984	41.150	-0.119	-0.119	0.000	0.000	0.000	0.000
216	A	258	ILE	0	-0.049	-0.001	42.840	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	259	GLU	-1	-0.878	-0.945	43.598	-0.092	-0.092	0.000	0.000	0.000	0.000
218	A	260	VAL	0	-0.001	-0.012	45.363	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	261	ARG	1	0.880	0.944	40.663	0.107	0.107	0.000	0.000	0.000	0.000
220	A	262	PHE	0	0.028	-0.002	45.027	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	263	TYR	0	-0.046	-0.043	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.799	-0.922	44.762	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	265	ASP	-1	-0.960	-0.990	38.541	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.908	-0.919	41.620	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.969	-0.986	40.492	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	268	ASN	0	-0.071	-0.055	42.086	0.001	0.001	0.000	0.000	0.000	0.000
227	A	269	GLY	0	0.070	0.051	42.198	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	270	TRP	0	-0.011	-0.005	43.150	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	GLN	0	0.028	-0.017	42.495	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	272	ALA	0	-0.035	-0.006	45.918	0.004	0.004	0.000	0.000	0.000	0.000
231	A	273	PHE	0	0.014	-0.013	43.799	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	274	GLY	0	-0.025	0.000	49.177	0.003	0.003	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.929	-0.956	51.460	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	276	PHE	0	0.023	-0.004	48.638	0.000	0.000	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.015	0.017	53.649	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	278	PRO	0	0.029	-0.020	52.483	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.049	-0.032	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ASP	-1	-0.806	-0.875	55.214	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	281	VAL	0	-0.088	-0.025	50.053	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	282	HIS	0	0.054	0.017	53.275	0.001	0.001	0.000	0.000	0.000	0.000
241	A	283	LYS	1	0.913	0.934	53.749	0.060	0.060	0.000	0.000	0.000	0.000
242	A	284	GLN	0	-0.047	-0.026	48.333	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	285	TYR	0	-0.001	0.001	47.862	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.041	0.023	50.804	0.000	0.000	0.000	0.000	0.000	0.000
245	A	287	ILE	0	-0.022	-0.001	48.190	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	288	VAL	0	0.006	0.024	52.783	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	PHE	0	-0.002	-0.006	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	ARG	1	0.967	0.997	55.180	0.053	0.053	0.000	0.000	0.000	0.000
249	A	291	THR	0	0.007	-0.010	53.994	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.064	0.047	50.962	0.002	0.002	0.000	0.000	0.000	0.000
251	A	293	PRO	0	0.010	0.013	54.258	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.022	-0.015	50.978	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	295	HIS	1	0.827	0.926	50.285	0.064	0.064	0.000	0.000	0.000	0.000
254	A	296	LYS	1	0.956	0.983	53.724	0.049	0.049	0.000	0.000	0.000	0.000
255	A	297	MET	0	0.026	0.005	56.490	0.001	0.001	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.937	0.980	59.930	0.038	0.038	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.041	-0.009	56.349	0.000	0.000	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.879	-0.946	59.607	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.925	0.958	57.804	0.044	0.044	0.000	0.000	0.000	0.000
260	A	302	PRO	0	-0.026	-0.014	57.265	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	303	VAL	0	0.035	0.023	51.572	0.000	0.000	0.000	0.000	0.000	0.000
262	A	304	THR	0	-0.057	-0.027	49.065	0.000	0.000	0.000	0.000	0.000	0.000
263	A	305	VAL	0	0.007	0.017	48.045	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	306	PHE	0	-0.014	-0.015	44.518	0.000	0.000	0.000	0.000	0.000	0.000
265	A	307	LEU	0	-0.005	0.010	46.243	0.001	0.001	0.000	0.000	0.000	0.000
266	A	308	GLN	0	0.007	0.000	39.623	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	309	LEU	0	0.028	0.013	43.072	0.003	0.003	0.000	0.000	0.000	0.000
268	A	310	LYS	1	0.960	0.982	37.548	0.117	0.117	0.000	0.000	0.000	0.000
269	A	311	ARG	1	0.776	0.859	37.140	0.143	0.143	0.000	0.000	0.000	0.000
270	A	312	LYS	1	0.934	0.985	39.248	0.086	0.086	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.916	0.970	36.425	0.131	0.131	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.088	-0.059	35.059	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	315	GLY	0	0.017	0.017	34.367	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	316	ASP	-1	-0.823	-0.874	34.083	-0.153	-0.153	0.000	0.000	0.000	0.000
275	A	317	VAL	0	0.034	-0.007	35.597	0.009	0.009	0.000	0.000	0.000	0.000
276	A	318	SER	0	-0.027	-0.003	37.538	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	319	ASP	-1	-0.915	-0.955	38.344	-0.129	-0.129	0.000	0.000	0.000	0.000
278	A	320	SER	0	-0.053	-0.028	40.466	0.005	0.005	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.931	0.982	42.865	0.087	0.087	0.000	0.000	0.000	0.000
280	A	322	GLN	0	0.043	0.016	46.465	0.000	0.000	0.000	0.000	0.000	0.000
281	A	323	PHE	0	-0.018	-0.009	48.571	0.001	0.001	0.000	0.000	0.000	0.000
282	A	324	THR	0	-0.002	0.012	51.569	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	325	TYR	0	-0.014	-0.013	51.869	0.001	0.001	0.000	0.000	0.000	0.000
284	A	326	TYR	0	0.026	-0.001	56.209	0.000	0.000	0.000	0.000	0.000	0.000
285	A	327	PRO	0	0.011	0.014	59.769	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLY)