FMO DATABASE

FMODB ID: 3795L

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:

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:

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683654.172298
FMO2-HF: Nuclear repulsion	3570177.589131
FMO2-HF: Total energy	-113476.583166
FMO2-MP2: Total energy	-113805.10802

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: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.
3.522	4.851	-0.007	-0.666	-0.655	0.003

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 : 0.059 / q_NPA : 0.032

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	-0.047	-0.015	3.876	0.616	1.800	-0.005	-0.622	-0.556	0.003
4	A	40	LEU	0	-0.010	-0.007	6.649	0.461	0.461	0.000	0.000	0.000	0.000
5	A	41	VAL	0	0.021	0.006	10.449	0.032	0.032	0.000	0.000	0.000	0.000
6	A	42	ILE	0	-0.034	-0.019	12.778	0.081	0.081	0.000	0.000	0.000	0.000
7	A	43	VAL	0	-0.019	-0.012	16.091	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.757	-0.842	18.271	-0.268	-0.268	0.000	0.000	0.000	0.000
9	A	45	GLN	0	0.111	0.052	19.252	0.006	0.006	0.000	0.000	0.000	0.000
10	A	46	PRO	0	-0.008	-0.005	22.717	0.022	0.022	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.821	0.911	25.732	0.203	0.203	0.000	0.000	0.000	0.000
12	A	48	GLN	0	-0.005	0.000	28.077	0.005	0.005	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.813	0.898	29.519	0.160	0.160	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.051	0.024	33.354	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	51	PHE	0	0.007	0.009	32.375	0.006	0.006	0.000	0.000	0.000	0.000
16	A	52	ARG	1	0.879	0.948	34.576	0.116	0.116	0.000	0.000	0.000	0.000
17	A	53	PHE	0	-0.014	-0.015	32.060	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	54	ARG	1	0.816	0.900	36.099	0.133	0.133	0.000	0.000	0.000	0.000
19	A	55	TYR	0	0.008	-0.001	37.823	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	56	GLY	0	0.033	0.007	39.716	0.000	0.000	0.000	0.000	0.000	0.000
21	A	57	CYS	0	-0.017	-0.008	40.559	0.000	0.000	0.000	0.000	0.000	0.000
22	A	58	GLU	-1	-0.807	-0.869	41.434	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	59	GLY	0	0.062	0.036	41.479	0.002	0.002	0.000	0.000	0.000	0.000
24	A	60	PRO	0	0.010	-0.003	36.964	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.010	-0.010	36.809	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	62	HIS	0	-0.004	-0.011	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	63	GLY	0	-0.003	0.011	35.955	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.007	-0.001	31.678	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	LEU	0	-0.047	-0.031	26.901	0.002	0.002	0.000	0.000	0.000	0.000
30	A	66	PRO	0	0.000	0.004	28.723	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.015	0.000	26.474	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.016	0.021	26.020	0.028	0.028	0.000	0.000	0.000	0.000
33	A	69	SER	0	-0.004	-0.021	26.848	0.023	0.023	0.000	0.000	0.000	0.000
34	A	70	SER	0	-0.095	-0.043	29.101	0.018	0.018	0.000	0.000	0.000	0.000
35	A	71	GLU	-1	-0.843	-0.931	31.480	-0.150	-0.150	0.000	0.000	0.000	0.000
36	A	72	LYS	1	0.964	0.978	34.866	0.128	0.128	0.000	0.000	0.000	0.000
37	A	73	GLY	0	0.012	0.006	37.517	0.001	0.001	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.895	0.933	31.727	0.161	0.161	0.000	0.000	0.000	0.000
39	A	75	LYS	1	0.892	0.961	31.746	0.189	0.189	0.000	0.000	0.000	0.000
40	A	76	THR	0	0.054	0.019	26.695	0.006	0.006	0.000	0.000	0.000	0.000
41	A	77	TYR	0	0.049	0.009	25.831	0.027	0.027	0.000	0.000	0.000	0.000
42	A	78	PRO	0	0.025	0.025	23.279	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.028	-0.013	19.302	0.018	0.018	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.008	0.011	15.431	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	81	LYS	1	0.908	0.953	12.809	0.872	0.872	0.000	0.000	0.000	0.000
46	A	82	ILE	0	0.004	0.008	8.275	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	83	CYS	0	-0.026	-0.008	7.920	0.423	0.423	0.000	0.000	0.000	0.000
48	A	84	ASN	0	0.016	-0.018	4.246	-0.827	-0.660	-0.001	-0.035	-0.132	0.000
49	A	85	TYR	0	-0.036	-0.016	4.656	-0.666	-0.688	-0.001	-0.009	0.033	0.000
50	A	86	GLU	-1	-0.838	-0.916	5.765	0.499	0.499	0.000	0.000	0.000	0.000
51	A	87	GLY	0	0.028	0.023	7.759	0.109	0.109	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.012	-0.023	11.595	-0.125	-0.125	0.000	0.000	0.000	0.000
53	A	89	ALA	0	0.065	0.053	11.690	0.057	0.057	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.784	0.903	13.661	0.400	0.400	0.000	0.000	0.000	0.000
55	A	91	ILE	0	0.002	-0.017	14.275	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.858	-0.921	16.579	-0.241	-0.241	0.000	0.000	0.000	0.000
57	A	93	VAL	0	-0.004	-0.004	18.443	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	94	ASP	-1	-0.769	-0.855	21.108	-0.243	-0.243	0.000	0.000	0.000	0.000
59	A	95	LEU	0	-0.011	0.014	23.402	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	96	VAL	0	-0.005	-0.003	22.297	0.017	0.017	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.016	-0.018	25.528	0.003	0.003	0.000	0.000	0.000	0.000
62	A	98	HIS	0	0.041	0.019	25.961	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	99	SER	0	0.023	0.013	27.134	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.826	-0.907	22.625	-0.244	-0.244	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.062	0.028	22.772	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	102	PRO	0	0.016	0.029	19.734	0.011	0.011	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.962	0.987	22.919	0.160	0.160	0.000	0.000	0.000	0.000
68	A	104	ALA	0	0.033	0.002	25.683	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	105	HIS	0	0.031	0.001	26.646	0.017	0.017	0.000	0.000	0.000	0.000
70	A	106	ALA	0	0.049	0.002	29.664	0.003	0.003	0.000	0.000	0.000	0.000
71	A	107	HIS	0	-0.042	-0.016	31.698	0.007	0.007	0.000	0.000	0.000	0.000
72	A	108	SER	0	-0.009	-0.008	29.896	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.037	0.001	24.744	0.005	0.005	0.000	0.000	0.000	0.000
74	A	110	VAL	0	0.030	0.006	29.324	0.010	0.010	0.000	0.000	0.000	0.000
75	A	111	GLY	0	0.063	0.036	31.405	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.929	0.950	26.578	0.230	0.230	0.000	0.000	0.000	0.000
77	A	113	GLN	0	0.034	0.012	24.369	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	114	CYS	0	-0.075	-0.011	26.479	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	115	SER	0	0.024	-0.004	26.874	0.018	0.018	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.880	-0.951	29.203	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	117	LEU	0	-0.004	-0.002	28.931	0.004	0.004	0.000	0.000	0.000	0.000
82	A	118	GLY	0	-0.048	-0.024	28.962	0.001	0.001	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.019	0.006	22.730	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	120	CYS	0	-0.041	0.003	23.570	0.009	0.009	0.000	0.000	0.000	0.000
85	A	121	ALA	0	0.031	0.021	21.538	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	122	VAL	0	0.013	-0.010	19.101	0.027	0.027	0.000	0.000	0.000	0.000
87	A	123	SER	0	-0.043	-0.025	17.992	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.012	0.025	14.275	0.026	0.026	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.048	0.026	16.499	0.018	0.018	0.000	0.000	0.000	0.000
90	A	126	PRO	0	0.025	-0.003	15.150	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	127	LYS	1	0.968	0.982	15.121	0.221	0.221	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.756	-0.869	15.145	-0.633	-0.633	0.000	0.000	0.000	0.000
93	A	129	MET	0	-0.023	0.002	11.373	0.044	0.044	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.073	-0.057	14.350	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.021	0.009	16.921	0.048	0.048	0.000	0.000	0.000	0.000
96	A	132	GLN	0	0.003	-0.006	19.011	0.007	0.007	0.000	0.000	0.000	0.000
97	A	133	PHE	0	-0.001	-0.010	19.045	0.036	0.036	0.000	0.000	0.000	0.000
98	A	134	ASN	0	-0.060	-0.041	24.272	0.027	0.027	0.000	0.000	0.000	0.000
99	A	135	ASN	0	0.005	-0.008	27.640	0.014	0.014	0.000	0.000	0.000	0.000
100	A	136	LEU	0	0.053	0.038	24.384	0.004	0.004	0.000	0.000	0.000	0.000
101	A	137	GLY	0	0.064	0.033	29.089	0.002	0.002	0.000	0.000	0.000	0.000
102	A	138	VAL	0	-0.027	-0.023	30.133	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	139	LEU	0	0.030	0.022	32.551	0.010	0.010	0.000	0.000	0.000	0.000
104	A	140	HIS	1	0.807	0.893	34.755	0.120	0.120	0.000	0.000	0.000	0.000
105	A	141	VAL	0	0.044	0.021	35.693	0.008	0.008	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.045	0.001	38.263	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.973	0.960	40.910	0.077	0.077	0.000	0.000	0.000	0.000
108	A	144	LYS	1	0.964	0.989	42.616	0.064	0.064	0.000	0.000	0.000	0.000
109	A	145	ASN	0	0.050	0.040	39.991	0.003	0.003	0.000	0.000	0.000	0.000
110	A	146	MET	0	-0.004	0.031	36.776	0.001	0.001	0.000	0.000	0.000	0.000
111	A	147	MET	0	0.065	0.053	37.580	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.065	0.040	38.504	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.010	-0.034	34.167	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.041	-0.009	30.839	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	151	ILE	0	0.044	0.016	33.712	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.026	0.031	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.790	0.879	29.898	0.149	0.149	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.016	-0.007	29.899	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	155	GLN	0	0.020	-0.010	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	156	ARG	1	0.954	0.972	27.520	0.118	0.118	0.000	0.000	0.000	0.000
121	A	157	GLN	0	-0.033	-0.020	25.900	0.000	0.000	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.801	0.883	27.155	0.057	0.057	0.000	0.000	0.000	0.000
123	A	159	LEU	0	0.005	0.042	28.711	0.003	0.003	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.802	0.888	23.835	0.096	0.096	0.000	0.000	0.000	0.000
125	A	161	SER	0	-0.008	-0.014	22.394	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.955	0.986	24.668	0.042	0.042	0.000	0.000	0.000	0.000
127	A	163	PRO	0	0.060	0.010	28.208	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	164	GLN	0	0.003	-0.003	31.490	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	165	GLY	0	-0.004	0.004	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	166	LEU	0	-0.032	-0.007	33.802	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.018	0.008	37.421	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.820	-0.903	40.656	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	169	ALA	0	0.017	0.005	41.612	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.837	-0.916	35.529	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	171	GLN	0	-0.016	-0.011	37.684	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	172	ARG	1	0.831	0.879	39.541	0.034	0.034	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.842	-0.898	35.257	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	174	LEU	0	-0.024	0.003	33.255	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.810	-0.897	36.633	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	176	GLN	0	0.007	0.014	38.914	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.862	-0.926	31.732	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	178	ALA	0	-0.016	-0.004	35.879	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.792	0.878	36.797	0.048	0.048	0.000	0.000	0.000	0.000
144	A	180	GLU	-1	-0.743	-0.860	37.449	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	181	LEU	0	0.028	0.017	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	182	LYS	1	0.889	0.911	35.064	0.064	0.064	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.750	0.867	37.659	0.058	0.058	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.012	0.018	33.686	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	MET	0	-0.028	0.018	30.914	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	186	ASP	-1	-0.755	-0.861	33.366	-0.124	-0.124	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.044	-0.028	33.888	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.110	-0.069	35.710	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.005	0.009	29.870	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	190	VAL	0	-0.030	-0.003	28.180	0.005	0.005	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.821	0.904	22.627	0.254	0.254	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.013	0.005	22.122	0.014	0.014	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.761	0.853	17.987	0.282	0.282	0.000	0.000	0.000	0.000
158	A	194	PHE	0	0.001	-0.006	16.377	0.033	0.033	0.000	0.000	0.000	0.000
159	A	195	SER	0	0.031	-0.002	14.729	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.015	0.012	11.397	0.062	0.062	0.000	0.000	0.000	0.000
161	A	197	PHE	0	-0.002	-0.008	11.473	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	198	LEU	0	0.047	0.036	6.216	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	199	ARG	1	0.865	0.918	10.924	0.437	0.437	0.000	0.000	0.000	0.000
164	A	206	SER	0	-0.042	-0.031	14.375	0.007	0.007	0.000	0.000	0.000	0.000
165	A	207	LEU	0	0.092	0.043	9.573	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	208	PRO	0	-0.041	-0.004	10.872	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	209	LEU	0	0.024	0.017	5.972	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	210	LYS	1	0.950	0.968	8.498	0.825	0.825	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.027	-0.005	10.537	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.014	-0.011	12.480	0.010	0.010	0.000	0.000	0.000	0.000
171	A	213	ILE	0	-0.007	-0.009	15.087	0.050	0.050	0.000	0.000	0.000	0.000
172	A	214	SER	0	-0.044	-0.028	18.635	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	215	GLN	0	-0.003	-0.006	20.896	0.018	0.018	0.000	0.000	0.000	0.000
174	A	216	PRO	0	0.000	-0.004	23.581	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.004	0.002	26.171	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	218	HIS	0	-0.026	-0.006	29.369	0.005	0.005	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.769	-0.881	33.068	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	220	SER	0	-0.019	-0.031	35.731	0.010	0.010	0.000	0.000	0.000	0.000
179	A	221	LYS	1	0.910	0.961	38.230	0.105	0.105	0.000	0.000	0.000	0.000
180	A	222	SER	0	-0.031	-0.018	38.705	0.010	0.010	0.000	0.000	0.000	0.000
181	A	223	PRO	0	-0.011	-0.038	40.717	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	224	GLY	0	0.053	0.029	41.168	0.004	0.004	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.047	-0.004	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	226	SER	0	0.042	0.025	36.594	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	227	ASN	0	0.054	0.017	36.317	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	228	LEU	0	0.011	0.032	38.547	0.007	0.007	0.000	0.000	0.000	0.000
187	A	229	LYS	1	0.854	0.896	40.578	0.103	0.103	0.000	0.000	0.000	0.000
188	A	230	ILE	0	0.047	0.033	43.120	0.004	0.004	0.000	0.000	0.000	0.000
189	A	231	SER	0	-0.061	-0.029	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	ARG	1	0.943	0.958	48.465	0.067	0.067	0.000	0.000	0.000	0.000
191	A	233	MET	0	-0.001	-0.002	51.063	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	234	ASP	-1	-0.810	-0.898	53.761	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.824	0.907	56.451	0.055	0.055	0.000	0.000	0.000	0.000
194	A	236	THR	0	0.011	-0.003	53.295	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	237	ALA	0	0.028	0.021	55.203	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	238	GLY	0	0.041	0.022	57.542	0.000	0.000	0.000	0.000	0.000	0.000
197	A	239	SER	0	-0.027	-0.009	59.371	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	VAL	0	0.009	-0.008	57.903	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.955	0.966	58.426	0.039	0.039	0.000	0.000	0.000	0.000
200	A	242	GLY	0	0.029	0.026	57.927	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	GLY	0	-0.023	-0.016	58.282	0.002	0.002	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.868	-0.932	58.943	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.798	-0.870	58.423	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	246	VAL	0	-0.037	-0.011	54.346	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	TYR	0	-0.017	-0.009	56.258	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	248	LEU	0	-0.007	-0.007	48.595	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	249	LEU	0	0.004	-0.002	51.605	0.001	0.001	0.000	0.000	0.000	0.000
208	A	250	CYS	0	-0.048	-0.033	46.411	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	251	ASP	-1	-0.796	-0.873	43.040	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.829	0.918	44.516	0.085	0.085	0.000	0.000	0.000	0.000
211	A	253	VAL	0	0.046	0.036	43.852	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	254	GLN	0	-0.006	-0.018	42.928	0.002	0.002	0.000	0.000	0.000	0.000
213	A	255	LYS	1	0.872	0.925	46.183	0.062	0.062	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.751	-0.870	47.053	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	257	ASP	-1	-0.803	-0.904	40.711	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	258	ILE	0	-0.038	0.002	42.896	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	259	GLU	-1	-0.818	-0.907	42.767	-0.083	-0.083	0.000	0.000	0.000	0.000
218	A	260	VAL	0	0.018	0.002	45.203	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	261	ARG	1	0.840	0.918	40.937	0.100	0.100	0.000	0.000	0.000	0.000
220	A	262	PHE	0	0.037	-0.006	45.304	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	263	TYR	0	-0.067	-0.062	41.608	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.723	-0.847	45.313	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	265	ASP	-1	-0.879	-0.928	39.861	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.879	-0.924	41.522	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.941	-0.974	40.752	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	268	ASN	0	-0.131	-0.082	42.455	0.006	0.006	0.000	0.000	0.000	0.000
227	A	269	GLY	0	0.038	0.033	42.133	0.001	0.001	0.000	0.000	0.000	0.000
228	A	270	TRP	0	-0.017	0.004	43.020	0.000	0.000	0.000	0.000	0.000	0.000
229	A	271	GLN	0	0.017	-0.004	42.247	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	272	ALA	0	-0.021	0.002	46.068	0.004	0.004	0.000	0.000	0.000	0.000
231	A	273	PHE	0	0.002	-0.010	43.744	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	274	GLY	0	-0.020	0.004	49.058	0.003	0.003	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.915	-0.956	51.576	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	276	PHE	0	-0.005	-0.018	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.013	0.000	53.752	0.000	0.000	0.000	0.000	0.000	0.000
236	A	278	PRO	0	-0.007	-0.032	51.941	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.023	-0.028	53.380	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ASP	-1	-0.791	-0.848	55.293	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	281	VAL	0	-0.064	-0.014	49.598	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	282	HIS	0	0.066	0.023	52.954	0.000	0.000	0.000	0.000	0.000	0.000
241	A	283	LYS	1	0.943	0.953	53.611	0.054	0.054	0.000	0.000	0.000	0.000
242	A	284	GLN	0	-0.062	-0.027	46.412	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	285	TYR	0	-0.002	-0.003	47.702	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.014	0.004	50.670	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	287	ILE	0	-0.033	-0.016	48.232	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	288	VAL	0	0.010	0.023	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	PHE	0	-0.028	-0.021	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	ARG	1	0.879	0.931	55.349	0.049	0.049	0.000	0.000	0.000	0.000
249	A	291	THR	0	-0.008	0.001	54.454	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.050	0.038	51.046	0.002	0.002	0.000	0.000	0.000	0.000
251	A	293	PRO	0	0.010	0.015	54.251	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.036	-0.043	51.537	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	HIS	1	0.846	0.916	50.945	0.060	0.060	0.000	0.000	0.000	0.000
254	A	296	LYS	1	0.850	0.913	53.914	0.045	0.045	0.000	0.000	0.000	0.000
255	A	297	MET	0	-0.001	0.015	56.933	0.001	0.001	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.917	0.943	60.048	0.037	0.037	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.004	0.025	56.986	0.000	0.000	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.786	-0.889	60.134	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.919	0.955	58.863	0.046	0.046	0.000	0.000	0.000	0.000
260	A	302	PRO	0	0.000	-0.006	58.160	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	VAL	0	0.011	0.014	52.420	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	304	THR	0	-0.032	-0.013	50.104	0.001	0.001	0.000	0.000	0.000	0.000
263	A	305	VAL	0	0.020	0.041	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	306	PHE	0	0.008	-0.011	44.976	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	307	LEU	0	-0.025	0.000	46.129	0.002	0.002	0.000	0.000	0.000	0.000
266	A	308	GLN	0	0.004	0.004	39.585	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	LEU	0	0.006	0.002	43.206	0.003	0.003	0.000	0.000	0.000	0.000
268	A	310	LYS	1	0.895	0.935	38.573	0.094	0.094	0.000	0.000	0.000	0.000
269	A	311	ARG	1	0.797	0.878	37.304	0.130	0.130	0.000	0.000	0.000	0.000
270	A	312	LYS	1	0.852	0.947	39.000	0.074	0.074	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.830	0.906	36.880	0.106	0.106	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.062	-0.057	34.735	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	315	GLY	0	0.012	0.023	34.027	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	316	ASP	-1	-0.772	-0.849	33.883	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	317	VAL	0	0.029	-0.004	35.590	0.009	0.009	0.000	0.000	0.000	0.000
276	A	318	SER	0	-0.053	-0.033	37.729	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	319	ASP	-1	-0.900	-0.947	39.369	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	320	SER	0	-0.022	0.011	40.941	0.005	0.005	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.850	0.934	43.331	0.092	0.092	0.000	0.000	0.000	0.000
280	A	322	GLN	0	0.017	0.010	47.033	0.000	0.000	0.000	0.000	0.000	0.000
281	A	323	PHE	0	-0.010	-0.015	49.267	0.001	0.001	0.000	0.000	0.000	0.000
282	A	324	THR	0	-0.035	-0.020	52.344	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	325	TYR	0	-0.011	-0.013	52.364	0.001	0.001	0.000	0.000	0.000	0.000
284	A	326	TYR	0	0.031	-0.004	56.943	0.001	0.001	0.000	0.000	0.000	0.000
285	A	327	PRO	0	-0.016	0.003	60.532	0.001	0.001	0.000	0.000	0.000	0.000

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