FMO DATABASE

FMODB ID: J2LZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3681712.814063
FMO2-HF: Nuclear repulsion	3568237.899277
FMO2-HF: Total energy	-113474.914786
FMO2-MP2: Total energy	-113803.541113

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.
3.702	5.053	-0.008	-0.676	-0.666	0.002

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 : 0.051 / q_NPA : 0.031

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	-0.034	-0.004	3.900	1.058	2.335	-0.006	-0.645	-0.626	0.002
4	A	40	LEU	0	-0.006	-0.012	6.712	0.347	0.347	0.000	0.000	0.000	0.000
5	A	41	VAL	0	0.011	0.000	10.444	0.037	0.037	0.000	0.000	0.000	0.000
6	A	42	ILE	0	-0.023	-0.017	12.601	0.083	0.083	0.000	0.000	0.000	0.000
7	A	43	VAL	0	-0.019	-0.009	15.795	0.010	0.010	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.764	-0.861	17.743	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	45	GLN	0	0.105	0.045	18.993	0.022	0.022	0.000	0.000	0.000	0.000
10	A	46	PRO	0	0.015	0.014	22.232	0.022	0.022	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.894	0.961	25.435	0.197	0.197	0.000	0.000	0.000	0.000
12	A	48	GLN	0	0.018	0.010	27.691	0.003	0.003	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.827	0.922	29.449	0.164	0.164	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.028	0.005	33.209	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	51	PHE	0	0.028	0.028	32.404	0.004	0.004	0.000	0.000	0.000	0.000
16	A	52	ARG	1	0.851	0.933	34.599	0.117	0.117	0.000	0.000	0.000	0.000
17	A	53	PHE	0	0.002	0.009	32.037	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	54	ARG	1	0.880	0.935	36.081	0.132	0.132	0.000	0.000	0.000	0.000
19	A	55	TYR	0	0.001	0.011	37.739	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	56	GLY	0	0.025	-0.004	39.708	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	57	CYS	0	-0.017	-0.011	40.545	0.001	0.001	0.000	0.000	0.000	0.000
22	A	58	GLU	-1	-0.791	-0.864	41.506	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	59	GLY	0	0.070	0.042	41.376	0.003	0.003	0.000	0.000	0.000	0.000
24	A	60	PRO	0	-0.005	-0.002	37.213	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.013	-0.013	36.585	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	62	HIS	0	-0.026	-0.027	37.548	0.002	0.002	0.000	0.000	0.000	0.000
27	A	63	GLY	0	-0.011	0.004	35.584	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.016	0.002	31.260	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	LEU	0	-0.038	-0.031	26.771	0.003	0.003	0.000	0.000	0.000	0.000
30	A	66	PRO	0	-0.031	-0.018	28.303	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	67	GLY	0	-0.006	-0.020	26.069	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	68	ALA	0	-0.017	-0.015	25.120	0.027	0.027	0.000	0.000	0.000	0.000
33	A	69	SER	0	-0.026	-0.006	26.779	0.022	0.022	0.000	0.000	0.000	0.000
34	A	70	SER	0	-0.052	-0.032	29.049	0.005	0.005	0.000	0.000	0.000	0.000
35	A	71	GLU	-1	-0.910	-0.946	31.693	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	72	LYS	1	0.986	0.969	35.032	0.127	0.127	0.000	0.000	0.000	0.000
37	A	73	GLY	0	-0.020	-0.013	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.945	0.977	31.926	0.160	0.160	0.000	0.000	0.000	0.000
39	A	75	LYS	1	0.900	0.973	31.195	0.186	0.186	0.000	0.000	0.000	0.000
40	A	76	THR	0	0.043	0.015	26.161	0.002	0.002	0.000	0.000	0.000	0.000
41	A	77	TYR	0	0.032	0.005	25.743	0.029	0.029	0.000	0.000	0.000	0.000
42	A	78	PRO	0	0.041	0.027	22.749	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.050	-0.034	18.819	0.020	0.020	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.025	0.006	15.237	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	81	LYS	1	0.952	0.980	12.244	0.922	0.922	0.000	0.000	0.000	0.000
46	A	82	ILE	0	0.012	0.006	8.422	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	83	CYS	0	-0.047	-0.016	7.990	0.408	0.408	0.000	0.000	0.000	0.000
48	A	84	ASN	0	0.026	-0.007	4.291	-1.077	-0.992	-0.001	-0.027	-0.056	0.000
49	A	85	TYR	0	-0.039	-0.024	5.083	-0.454	-0.465	-0.001	-0.004	0.016	0.000
50	A	86	GLU	-1	-0.825	-0.907	5.702	0.465	0.465	0.000	0.000	0.000	0.000
51	A	87	GLY	0	0.013	0.013	7.800	0.030	0.030	0.000	0.000	0.000	0.000
52	A	88	PRO	0	0.013	-0.001	11.532	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	89	ALA	0	-0.006	-0.001	11.919	0.013	0.013	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.813	0.894	14.018	0.385	0.385	0.000	0.000	0.000	0.000
55	A	91	ILE	0	0.011	0.009	14.363	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.847	-0.923	16.705	-0.241	-0.241	0.000	0.000	0.000	0.000
57	A	93	VAL	0	-0.018	-0.004	18.527	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	94	ASP	-1	-0.798	-0.882	21.060	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	95	LEU	0	0.004	0.007	23.141	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	96	VAL	0	-0.010	0.005	21.835	0.020	0.020	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.014	-0.030	24.994	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	98	HIS	0	0.061	0.026	25.765	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	99	SER	0	-0.007	0.002	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.881	-0.949	22.722	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.071	0.030	22.435	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	102	PRO	0	-0.038	0.007	19.635	0.011	0.011	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.982	0.991	22.576	0.171	0.171	0.000	0.000	0.000	0.000
68	A	104	ALA	0	-0.007	-0.019	25.267	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	105	HIS	0	0.060	0.027	26.471	0.017	0.017	0.000	0.000	0.000	0.000
70	A	106	ALA	0	0.032	0.005	29.372	0.001	0.001	0.000	0.000	0.000	0.000
71	A	107	HIS	0	-0.032	-0.018	31.437	0.009	0.009	0.000	0.000	0.000	0.000
72	A	108	SER	0	0.007	0.005	29.834	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.011	0.023	24.615	0.005	0.005	0.000	0.000	0.000	0.000
74	A	110	VAL	0	0.009	-0.002	29.256	0.010	0.010	0.000	0.000	0.000	0.000
75	A	111	GLY	0	0.061	0.028	30.779	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.943	0.962	27.057	0.227	0.227	0.000	0.000	0.000	0.000
77	A	113	GLN	0	0.027	0.007	24.376	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	114	CYS	0	-0.060	-0.001	26.372	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	115	SER	0	0.047	0.009	26.924	0.017	0.017	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.878	-0.949	29.276	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	117	LEU	0	-0.040	-0.029	28.822	0.008	0.008	0.000	0.000	0.000	0.000
82	A	118	GLY	0	-0.058	-0.030	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.028	0.004	22.668	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	120	CYS	0	-0.030	0.002	23.321	0.011	0.011	0.000	0.000	0.000	0.000
85	A	121	ALA	0	0.030	0.027	21.185	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.014	-0.018	19.178	0.031	0.031	0.000	0.000	0.000	0.000
87	A	123	SER	0	-0.002	-0.001	18.282	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.032	0.003	14.227	0.031	0.031	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.041	0.004	15.928	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	126	PRO	0	0.028	0.006	15.312	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	127	LYS	1	0.964	0.987	14.819	0.195	0.195	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.789	-0.887	15.232	-0.606	-0.606	0.000	0.000	0.000	0.000
93	A	129	MET	0	-0.030	0.006	11.250	0.028	0.028	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.070	-0.055	14.070	-0.131	-0.131	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.022	0.010	16.709	0.065	0.065	0.000	0.000	0.000	0.000
96	A	132	GLN	0	0.013	0.007	18.963	0.008	0.008	0.000	0.000	0.000	0.000
97	A	133	PHE	0	-0.013	-0.021	18.762	0.039	0.039	0.000	0.000	0.000	0.000
98	A	134	ASN	0	-0.021	-0.019	23.921	0.026	0.026	0.000	0.000	0.000	0.000
99	A	135	ASN	0	-0.037	-0.030	27.365	0.012	0.012	0.000	0.000	0.000	0.000
100	A	136	LEU	0	0.089	0.055	24.011	0.005	0.005	0.000	0.000	0.000	0.000
101	A	137	GLY	0	0.051	0.029	28.737	0.004	0.004	0.000	0.000	0.000	0.000
102	A	138	VAL	0	-0.013	-0.009	29.985	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	139	LEU	0	-0.002	0.010	32.324	0.010	0.010	0.000	0.000	0.000	0.000
104	A	140	HIS	1	0.830	0.890	34.672	0.120	0.120	0.000	0.000	0.000	0.000
105	A	141	VAL	0	0.026	0.015	35.504	0.008	0.008	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.041	-0.011	38.124	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	LYS	1	1.006	0.979	40.694	0.080	0.080	0.000	0.000	0.000	0.000
108	A	144	LYS	1	0.946	0.973	42.354	0.065	0.065	0.000	0.000	0.000	0.000
109	A	145	ASN	0	0.027	0.040	39.846	0.005	0.005	0.000	0.000	0.000	0.000
110	A	146	MET	0	-0.027	0.000	36.712	0.000	0.000	0.000	0.000	0.000	0.000
111	A	147	MET	0	0.100	0.070	37.309	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.073	0.051	38.188	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.013	-0.026	34.209	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.031	-0.005	30.699	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	151	ILE	0	0.036	0.002	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.023	0.023	34.555	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.825	0.899	29.262	0.157	0.157	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.024	-0.017	29.745	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	155	GLN	0	0.017	0.009	31.156	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	156	ARG	1	0.972	0.977	27.749	0.121	0.121	0.000	0.000	0.000	0.000
121	A	157	GLN	0	-0.045	-0.020	25.997	0.002	0.002	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.856	0.914	27.191	0.058	0.058	0.000	0.000	0.000	0.000
123	A	159	LEU	0	-0.052	0.023	28.914	0.003	0.003	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.834	0.898	23.676	0.100	0.100	0.000	0.000	0.000	0.000
125	A	161	SER	0	-0.024	-0.024	21.897	0.002	0.002	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.961	0.993	24.464	0.046	0.046	0.000	0.000	0.000	0.000
127	A	163	PRO	0	0.049	-0.011	27.838	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	164	GLN	0	0.014	-0.006	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	165	GLY	0	0.018	0.036	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	166	LEU	0	-0.046	-0.008	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.040	0.026	37.623	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.790	-0.902	40.386	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	169	ALA	0	-0.008	0.004	41.270	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.840	-0.926	35.347	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	171	GLN	0	-0.055	-0.029	37.420	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	172	ARG	1	0.828	0.877	39.522	0.036	0.036	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.861	-0.917	35.379	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	174	LEU	0	-0.023	0.011	33.034	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	175	GLU	-1	-0.823	-0.916	36.404	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	176	GLN	0	0.016	0.012	38.541	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.899	-0.935	31.664	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	178	ALA	0	0.026	0.003	35.615	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.817	0.895	36.806	0.051	0.051	0.000	0.000	0.000	0.000
144	A	180	GLU	-1	-0.776	-0.884	37.240	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	181	LEU	0	0.021	0.034	30.883	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	182	LYS	1	0.893	0.913	34.981	0.067	0.067	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.758	0.860	37.439	0.059	0.059	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.018	0.034	33.735	0.002	0.002	0.000	0.000	0.000	0.000
149	A	185	MET	0	-0.013	0.010	31.019	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	186	ASP	-1	-0.777	-0.865	33.107	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.051	-0.034	33.486	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.099	-0.066	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.005	0.011	29.579	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	190	VAL	0	-0.026	-0.002	28.186	0.005	0.005	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.894	0.951	22.450	0.263	0.263	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.015	0.016	21.976	0.012	0.012	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.836	0.894	18.047	0.281	0.281	0.000	0.000	0.000	0.000
158	A	194	PHE	0	-0.011	-0.005	16.108	0.032	0.032	0.000	0.000	0.000	0.000
159	A	195	SER	0	0.011	-0.008	14.519	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.010	0.004	11.204	0.065	0.065	0.000	0.000	0.000	0.000
161	A	197	PHE	0	-0.034	-0.032	11.866	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	198	LEU	0	0.042	0.035	6.489	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	199	ARG	1	0.925	0.954	11.128	0.423	0.423	0.000	0.000	0.000	0.000
164	A	206	SER	0	-0.023	-0.016	14.912	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	207	LEU	0	0.051	0.019	9.669	0.017	0.017	0.000	0.000	0.000	0.000
166	A	208	PRO	0	-0.039	-0.002	11.379	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	209	LEU	0	0.046	0.045	6.154	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	210	LYS	1	0.943	0.956	8.169	0.816	0.816	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.025	-0.005	10.201	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.001	0.001	12.234	0.034	0.034	0.000	0.000	0.000	0.000
171	A	213	ILE	0	-0.025	-0.024	14.910	0.048	0.048	0.000	0.000	0.000	0.000
172	A	214	SER	0	-0.023	-0.003	18.641	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	215	GLN	0	-0.037	-0.013	20.672	0.021	0.021	0.000	0.000	0.000	0.000
174	A	216	PRO	0	0.005	-0.017	23.548	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.001	0.009	25.972	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	218	HIS	0	-0.045	-0.034	29.219	0.005	0.005	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.784	-0.897	32.891	-0.133	-0.133	0.000	0.000	0.000	0.000
178	A	220	SER	0	-0.033	-0.048	35.667	0.010	0.010	0.000	0.000	0.000	0.000
179	A	221	LYS	1	0.917	0.956	38.049	0.107	0.107	0.000	0.000	0.000	0.000
180	A	222	SER	0	-0.031	-0.004	38.501	0.010	0.010	0.000	0.000	0.000	0.000
181	A	223	PRO	0	-0.028	-0.046	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	224	GLY	0	0.021	0.019	40.907	0.001	0.001	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.012	-0.006	36.377	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	226	SER	0	0.017	0.014	36.377	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	227	ASN	0	0.035	0.019	35.792	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	228	LEU	0	0.008	0.025	38.242	0.006	0.006	0.000	0.000	0.000	0.000
187	A	229	LYS	1	0.870	0.909	40.586	0.104	0.104	0.000	0.000	0.000	0.000
188	A	230	ILE	0	0.045	0.032	43.016	0.005	0.005	0.000	0.000	0.000	0.000
189	A	231	SER	0	-0.077	-0.040	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	ARG	1	0.944	0.952	48.412	0.068	0.068	0.000	0.000	0.000	0.000
191	A	233	MET	0	-0.032	-0.008	50.353	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	234	ASP	-1	-0.841	-0.909	53.394	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.883	0.944	56.158	0.055	0.055	0.000	0.000	0.000	0.000
194	A	236	THR	0	-0.023	-0.019	53.275	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	237	ALA	0	0.028	0.011	54.693	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	238	GLY	0	0.034	0.020	57.068	0.001	0.001	0.000	0.000	0.000	0.000
197	A	239	SER	0	-0.016	0.001	58.617	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	VAL	0	0.001	-0.006	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.944	0.954	58.158	0.039	0.039	0.000	0.000	0.000	0.000
200	A	242	GLY	0	-0.002	0.012	57.484	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	GLY	0	0.007	0.007	57.727	0.002	0.002	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.894	-0.941	58.526	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.854	-0.922	57.717	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	246	VAL	0	-0.024	-0.003	53.794	0.001	0.001	0.000	0.000	0.000	0.000
205	A	247	TYR	0	0.024	0.017	55.640	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	LEU	0	-0.018	-0.012	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	249	LEU	0	0.004	-0.004	51.532	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	CYS	0	-0.007	-0.016	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	251	ASP	-1	-0.822	-0.885	43.244	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.850	0.907	44.725	0.086	0.086	0.000	0.000	0.000	0.000
211	A	253	VAL	0	0.039	0.029	43.666	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	254	GLN	0	-0.029	-0.032	42.466	0.002	0.002	0.000	0.000	0.000	0.000
213	A	255	LYS	1	0.986	0.992	45.908	0.062	0.062	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.853	-0.928	47.152	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	257	ASP	-1	-0.846	-0.935	40.716	-0.105	-0.105	0.000	0.000	0.000	0.000
216	A	258	ILE	0	-0.060	-0.012	42.523	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	259	GLU	-1	-0.858	-0.932	43.038	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	260	VAL	0	-0.023	-0.024	45.182	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	261	ARG	1	0.872	0.940	40.640	0.100	0.100	0.000	0.000	0.000	0.000
220	A	262	PHE	0	0.045	-0.002	44.942	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	263	TYR	0	-0.056	-0.047	40.761	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.764	-0.883	44.736	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	265	ASP	-1	-0.926	-0.976	38.785	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.919	-0.933	41.714	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.960	-0.979	40.530	-0.078	-0.078	0.000	0.000	0.000	0.000
226	A	268	ASN	0	-0.109	-0.069	42.110	0.004	0.004	0.000	0.000	0.000	0.000
227	A	269	GLY	0	0.070	0.048	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	270	TRP	0	-0.023	-0.007	43.064	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	GLN	0	0.037	0.001	42.042	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	272	ALA	0	-0.029	0.000	45.758	0.004	0.004	0.000	0.000	0.000	0.000
231	A	273	PHE	0	0.000	-0.014	43.426	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	274	GLY	0	-0.022	0.004	48.965	0.003	0.003	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.924	-0.957	51.270	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	276	PHE	0	-0.002	-0.017	48.324	0.000	0.000	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.016	-0.006	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	278	PRO	0	0.011	-0.027	52.053	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.038	-0.024	53.510	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ASP	-1	-0.822	-0.866	55.235	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	281	VAL	0	-0.060	-0.008	49.818	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	282	HIS	0	0.056	0.018	53.049	0.002	0.002	0.000	0.000	0.000	0.000
241	A	283	LYS	1	0.923	0.940	53.590	0.055	0.055	0.000	0.000	0.000	0.000
242	A	284	GLN	0	-0.046	-0.023	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	285	TYR	0	-0.001	0.001	47.734	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.035	0.022	50.701	0.000	0.000	0.000	0.000	0.000	0.000
245	A	287	ILE	0	-0.015	0.001	47.958	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	VAL	0	0.003	0.021	52.640	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	PHE	0	-0.011	-0.012	51.669	0.000	0.000	0.000	0.000	0.000	0.000
248	A	290	ARG	1	0.896	0.951	55.018	0.049	0.049	0.000	0.000	0.000	0.000
249	A	291	THR	0	0.014	-0.012	53.875	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.055	0.048	50.799	0.002	0.002	0.000	0.000	0.000	0.000
251	A	293	PRO	0	-0.001	0.011	54.098	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.052	-0.055	50.887	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	HIS	1	0.867	0.942	50.310	0.060	0.060	0.000	0.000	0.000	0.000
254	A	296	LYS	1	0.876	0.939	53.601	0.046	0.046	0.000	0.000	0.000	0.000
255	A	297	MET	0	0.022	0.001	56.411	0.001	0.001	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.941	0.979	59.862	0.035	0.035	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.002	0.021	56.405	0.000	0.000	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.842	-0.930	59.635	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.921	0.954	58.038	0.046	0.046	0.000	0.000	0.000	0.000
260	A	302	PRO	0	-0.008	-0.008	57.359	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	VAL	0	0.017	0.020	51.627	0.000	0.000	0.000	0.000	0.000	0.000
262	A	304	THR	0	-0.060	-0.031	49.336	0.001	0.001	0.000	0.000	0.000	0.000
263	A	305	VAL	0	0.008	0.019	48.112	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	306	PHE	0	-0.009	-0.016	44.568	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	307	LEU	0	-0.017	0.009	46.168	0.002	0.002	0.000	0.000	0.000	0.000
266	A	308	GLN	0	0.007	-0.003	39.567	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	309	LEU	0	0.028	0.017	42.935	0.004	0.004	0.000	0.000	0.000	0.000
268	A	310	LYS	1	0.980	0.989	37.636	0.102	0.102	0.000	0.000	0.000	0.000
269	A	311	ARG	1	0.794	0.885	37.055	0.131	0.131	0.000	0.000	0.000	0.000
270	A	312	LYS	1	0.926	0.971	38.946	0.074	0.074	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.868	0.934	36.379	0.113	0.113	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.071	-0.050	34.684	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	315	GLY	0	0.015	0.015	34.038	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	316	ASP	-1	-0.785	-0.851	33.833	-0.144	-0.144	0.000	0.000	0.000	0.000
275	A	317	VAL	0	0.037	-0.006	35.431	0.009	0.009	0.000	0.000	0.000	0.000
276	A	318	SER	0	-0.033	-0.001	37.507	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	319	ASP	-1	-0.925	-0.961	38.621	-0.131	-0.131	0.000	0.000	0.000	0.000
278	A	320	SER	0	-0.036	-0.021	40.568	0.005	0.005	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.897	0.967	42.951	0.091	0.091	0.000	0.000	0.000	0.000
280	A	322	GLN	0	0.029	0.013	46.583	0.000	0.000	0.000	0.000	0.000	0.000
281	A	323	PHE	0	-0.001	-0.004	48.701	0.001	0.001	0.000	0.000	0.000	0.000
282	A	324	THR	0	-0.016	0.004	51.655	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	325	TYR	0	0.002	-0.010	51.927	0.001	0.001	0.000	0.000	0.000	0.000
284	A	326	TYR	0	0.024	-0.001	56.255	0.001	0.001	0.000	0.000	0.000	0.000
285	A	327	PRO	0	0.010	0.013	59.837	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)