FMO DATABASE

FMODB ID: 1N5KZ

Calculation Name: 1AGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AGX

Chain ID: A

ChEMBL ID:

UniProt ID: P10172

Base Structure: X-ray

Registration Date: 2023-09-22

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4822539.700201
FMO2-HF: Nuclear repulsion	4698344.334311
FMO2-HF: Total energy	-124195.36589
FMO2-MP2: Total energy	-124559.245297

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:1:LYS)

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

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.
-153.581	-150.048	32.197	-16.86	-18.871	-0.186

Interaction energy analysis for fragmet #1(A:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.899

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	3	ASN	0	-0.015	-0.010	3.646	-15.130	-13.517	0.013	-0.790	-0.835	0.003
4	A	4	VAL	0	-0.006	-0.002	6.186	5.126	5.126	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.027	-0.007	8.267	-1.675	-1.675	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.018	0.006	9.327	1.481	1.481	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.017	-0.003	12.716	0.622	0.622	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.011	-0.005	16.440	0.438	0.438	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.040	-0.047	18.341	0.653	0.653	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.086	0.046	21.683	0.676	0.676	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	-0.002	22.174	-0.490	-0.490	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.040	-0.034	23.583	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.014	0.000	17.947	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.032	0.019	19.051	-0.516	-0.516	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.010	-0.012	20.454	0.478	0.478	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.005	0.026	23.995	0.232	0.232	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.023	-0.002	26.021	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	-0.003	29.330	0.409	0.409	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.006	0.040	31.123	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.029	0.031	28.861	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.021	29.921	0.130	0.130	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.035	-0.002	30.539	-0.394	-0.394	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.033	-0.029	29.726	0.091	0.091	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.048	0.015	30.780	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.015	0.012	31.312	0.164	0.164	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.049	0.031	28.743	-0.440	-0.440	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.031	-0.034	30.342	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.009	0.004	26.471	-0.224	-0.224	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.007	0.000	26.239	0.318	0.318	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.854	0.927	25.275	10.959	10.959	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.040	-0.011	19.139	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.051	0.023	19.563	-0.421	-0.421	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.027	0.014	13.810	-0.651	-0.651	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.879	-0.933	13.887	-21.198	-21.198	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.011	-0.006	14.389	-0.957	-0.957	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.008	0.001	14.218	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.005	-0.007	9.121	-0.872	-0.872	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.825	0.907	10.743	22.806	22.806	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.029	0.024	12.965	0.129	0.129	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.025	0.000	11.555	0.919	0.919	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.006	0.009	9.282	-2.690	-2.690	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.138	0.056	7.257	-5.549	-5.549	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.031	-0.009	6.786	-4.345	-4.345	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.076	-0.054	3.761	-4.869	-4.328	0.002	-0.248	-0.295	-0.001
45	A	45	ASP	-1	-0.886	-0.936	1.806	-87.568	-90.330	10.554	-4.331	-3.462	-0.054
46	A	46	LEU	0	-0.050	-0.016	2.242	-15.157	-13.402	3.206	-2.095	-2.866	-0.031
47	A	47	ALA	0	0.003	-0.002	2.307	-2.729	1.418	2.042	-2.785	-3.405	-0.020
48	A	48	ASN	0	-0.045	-0.012	1.763	-59.634	-61.740	16.373	-6.568	-7.699	-0.083
49	A	49	ILE	0	0.050	0.029	3.538	11.436	11.657	0.009	-0.025	-0.205	0.000
50	A	50	THR	0	-0.026	-0.024	6.368	2.641	2.641	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.041	0.021	10.061	0.291	0.291	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.003	-0.011	13.162	0.815	0.815	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.015	-0.021	16.598	-0.499	-0.499	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.020	0.022	19.680	0.698	0.698	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	0.003	21.663	0.758	0.758	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.021	-0.019	22.578	-0.423	-0.423	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	0.002	25.024	0.448	0.448	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.005	0.012	26.769	-0.439	-0.439	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.033	0.004	26.993	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.838	-0.912	28.822	-10.092	-10.092	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.037	-0.032	31.876	0.426	0.426	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.089	-0.024	26.908	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.018	-0.029	31.347	0.372	0.372	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.795	-0.908	31.841	-9.269	-9.269	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.854	0.934	32.190	9.193	9.193	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.808	-0.897	28.321	-10.260	-10.260	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.014	27.498	-0.557	-0.557	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	-0.010	27.479	-0.414	-0.414	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.037	-0.010	26.970	-0.399	-0.399	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.022	0.007	21.119	-0.493	-0.493	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.020	0.005	23.020	-0.622	-0.622	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.845	0.902	23.647	9.898	9.898	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.018	-0.008	21.212	-0.899	-0.899	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.012	-0.016	18.236	-0.828	-0.828	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.046	-0.024	19.006	-0.680	-0.680	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.817	-0.911	20.388	-13.004	-13.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.079	-0.034	14.552	-0.599	-0.599	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.014	-0.003	15.033	-0.943	-0.943	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.824	0.910	16.452	12.183	12.183	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.901	0.977	15.516	18.266	18.266	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.033	-0.004	14.172	-0.926	-0.926	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.020	0.001	11.080	-0.312	-0.312	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.010	0.020	10.510	-2.574	-2.574	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.021	0.015	7.437	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.074	0.027	9.762	1.740	1.740	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.054	-0.022	10.915	-1.462	-1.462	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.028	0.018	11.520	0.781	0.781	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.010	-0.005	14.138	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.017	-0.001	16.041	0.187	0.187	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.042	0.042	18.423	0.472	0.472	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.045	0.006	22.218	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.028	-0.031	24.657	0.112	0.112	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.831	-0.915	26.698	-10.250	-10.250	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.060	0.029	28.999	0.282	0.282	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.063	-0.013	22.043	-0.154	-0.154	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.729	-0.838	25.748	-10.094	-10.094	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.866	-0.921	27.783	-9.509	-9.509	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	-0.022	23.725	0.177	0.177	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.014	-0.002	23.520	-0.255	-0.255	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.005	-0.007	24.506	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.041	0.006	27.225	0.097	0.097	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.029	0.002	20.930	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.017	-0.017	23.735	-0.512	-0.512	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.020	0.012	24.667	0.171	0.171	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.015	0.015	26.486	0.269	0.269	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.043	0.023	20.703	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.013	-0.012	23.144	-0.265	-0.265	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.029	0.013	17.798	-0.611	-0.611	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.876	-0.938	15.596	-15.451	-15.451	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.830	0.916	13.022	18.153	18.153	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.021	0.012	11.281	0.686	0.686	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.035	0.014	13.649	-1.093	-1.093	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.004	-0.002	13.861	0.969	0.969	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.011	0.000	16.467	-0.680	-0.680	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.015	0.006	15.612	0.042	0.042	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.088	0.018	18.870	0.314	0.314	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.034	-0.040	20.605	-0.752	-0.752	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.011	0.026	22.974	0.461	0.461	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.854	0.939	25.356	12.500	12.500	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.046	0.037	24.678	-0.633	-0.633	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.010	-0.005	20.935	0.247	0.247	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.010	-0.010	22.677	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.056	-0.009	25.375	0.372	0.372	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.038	0.005	25.504	-0.480	-0.480	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.003	-0.009	24.182	0.066	0.066	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.012	0.020	22.293	0.112	0.112	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.723	-0.865	21.516	-14.038	-14.038	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.017	0.001	19.503	-0.765	-0.765	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.000	-0.005	15.923	-0.953	-0.953	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.017	0.023	14.835	-1.639	-1.639	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.010	-0.017	15.285	-0.799	-0.799	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.018	-0.009	11.396	-0.615	-0.615	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.025	0.010	8.261	-0.785	-0.785	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.041	0.001	10.874	-2.126	-2.126	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.010	-0.006	12.588	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.000	-0.004	7.164	0.170	0.170	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.009	0.035	7.787	-1.786	-1.786	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.014	-0.008	8.521	0.852	0.852	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.026	-0.025	10.015	0.565	0.565	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.029	-0.035	4.583	-0.613	-0.515	-0.001	-0.018	-0.079	0.000
141	A	141	SER	0	0.001	0.018	5.701	0.999	1.025	-0.001	0.000	-0.025	0.000
142	A	142	ASN	0	-0.014	-0.021	6.762	1.915	1.915	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.745	-0.855	9.015	-16.744	-16.744	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.034	-0.015	11.481	1.139	1.139	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.901	0.961	10.396	20.048	20.048	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.010	-0.035	14.933	0.811	0.811	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.815	0.932	15.901	15.560	15.560	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.002	0.020	19.595	0.577	0.577	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.016	0.002	19.179	-0.666	-0.666	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.043	-0.022	15.459	0.583	0.583	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.017	-0.002	19.571	-0.256	-0.256	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.022	0.002	15.724	0.248	0.248	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.033	-0.007	18.826	-0.446	-0.446	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.011	-0.005	21.545	0.704	0.704	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.806	-0.895	17.719	-16.229	-16.229	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.043	-0.003	18.998	0.061	0.061	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.015	-0.004	15.814	-0.367	-0.367	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.025	-0.004	19.602	0.625	0.625	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.048	0.014	21.758	-0.511	-0.511	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.005	-0.013	22.882	0.332	0.332	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.697	0.793	24.600	9.713	9.713	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.810	-0.885	27.870	-9.958	-9.958	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.016	0.020	24.758	0.214	0.214	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.060	-0.056	27.953	0.178	0.178	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.854	0.922	30.122	10.088	10.088	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.018	0.018	31.096	0.326	0.326	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.052	-0.025	31.930	0.327	0.327	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.020	-0.011	32.541	-0.482	-0.482	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.008	0.004	32.470	0.057	0.057	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.010	0.007	30.829	-0.446	-0.446	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.025	-0.005	25.127	0.123	0.123	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.005	0.001	26.124	-0.591	-0.591	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.013	-0.005	27.792	0.288	0.288	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.017	-0.008	25.534	0.198	0.198	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.013	0.010	27.933	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.010	-0.037	28.337	0.057	0.057	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.031	0.020	30.206	0.159	0.159	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.101	-0.051	30.190	0.257	0.257	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.010	28.239	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.025	-0.008	22.804	-0.167	-0.167	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.022	-0.018	20.548	0.306	0.306	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.031	-0.005	19.347	0.104	0.104	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.002	0.012	18.880	0.451	0.451	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.042	-0.027	11.862	-0.221	-0.221	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.022	0.007	15.042	0.469	0.469	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.862	-0.941	14.014	-18.269	-18.269	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.030	-0.002	10.042	-1.037	-1.037	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.855	0.918	10.184	17.750	17.750	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.020	0.006	10.925	0.782	0.782	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.028	-0.010	13.962	0.373	0.373	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.010	-0.034	14.027	0.281	0.281	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.006	0.007	19.749	0.400	0.400	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.880	0.942	23.063	10.574	10.574	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.045	0.015	22.835	-0.498	-0.498	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.016	0.007	24.395	0.477	0.477	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.004	0.007	26.467	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.854	0.914	28.286	8.977	8.977	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.868	0.945	27.798	8.453	8.453	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.880	0.935	22.168	11.816	11.816	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.031	0.000	21.249	0.184	0.184	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.019	-0.022	20.300	0.288	0.288	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.021	-0.008	24.587	0.178	0.178	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.011	-0.019	27.843	0.467	0.467	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.810	-0.877	29.524	-8.388	-8.388	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.033	-0.022	30.932	0.264	0.264	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.028	-0.003	27.612	-0.445	-0.445	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.035	0.009	25.148	0.341	0.341	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.796	-0.872	25.996	-11.274	-11.274	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.826	0.925	29.801	8.872	8.872	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.029	-0.006	31.839	0.349	0.349	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.024	-0.002	32.909	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.007	0.020	35.149	0.029	0.029	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.794	-0.885	34.184	-9.539	-9.539	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.007	0.003	35.532	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.006	0.004	33.489	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.020	-0.003	37.657	0.161	0.161	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.059	0.026	40.696	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.006	0.008	40.082	0.189	0.189	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.037	-0.022	40.842	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.007	0.012	38.610	0.073	0.073	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.008	0.009	43.307	0.051	0.051	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.006	0.001	43.986	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.027	0.011	46.402	0.153	0.153	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.058	-0.049	48.784	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.879	-0.947	51.363	-5.817	-5.817	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.031	-0.024	54.547	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.025	0.036	52.388	-0.089	-0.089	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.026	0.004	54.647	0.111	0.111	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.022	0.009	54.585	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.857	-0.939	54.795	-5.691	-5.691	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.014	0.016	49.731	-0.060	-0.060	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.012	-0.021	50.038	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.004	-0.016	51.721	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.040	-0.012	51.349	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.042	0.001	45.706	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.007	0.003	49.493	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.870	0.938	51.871	5.663	5.663	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.003	0.013	48.903	0.040	0.040	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.012	0.018	48.988	-0.109	-0.109	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.067	-0.029	45.431	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.862	0.911	44.540	6.745	6.745	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.018	0.013	43.437	0.061	0.061	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.001	0.005	45.062	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.031	-0.003	40.394	0.036	0.036	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.011	-0.003	43.627	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.026	0.007	42.825	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.010	0.012	44.481	0.059	0.059	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.032	0.010	46.339	-0.138	-0.138	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.037	0.028	48.355	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.006	0.004	45.186	-0.138	-0.138	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.084	0.041	46.880	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.046	-0.053	47.361	0.082	0.082	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.052	-0.003	50.755	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.039	0.033	53.103	0.093	0.093	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.057	0.011	56.415	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.027	0.012	57.192	0.029	0.029	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.002	0.007	53.938	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.012	0.000	55.490	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.005	-0.009	57.206	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.815	-0.893	56.987	-5.428	-5.428	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.002	-0.014	51.888	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.817	0.902	54.333	5.316	5.316	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.830	0.946	56.442	5.294	5.294	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.060	0.020	52.760	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	HIS	0	-0.063	-0.022	51.366	-0.149	-0.149	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.851	-0.932	53.880	-5.470	-5.470	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.939	-0.969	57.308	-5.137	-5.137	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.058	-0.029	54.733	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.001	0.019	52.641	-0.104	-0.104	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.081	-0.035	49.242	-0.166	-0.166	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.019	-0.014	45.862	0.076	0.076	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.014	-0.006	47.278	-0.094	-0.094	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.008	-0.010	41.482	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.791	0.881	44.730	6.396	6.396	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.003	-0.009	39.734	-0.075	-0.075	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.031	-0.024	41.953	0.199	0.199	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.870	0.928	41.681	6.462	6.462	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.040	-0.015	42.293	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.010	-0.009	36.958	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.031	-0.015	36.226	-0.357	-0.357	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.033	0.024	38.648	0.237	0.237	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.026	-0.026	38.987	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.032	-0.006	40.947	0.196	0.196	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.010	-0.009	43.500	-0.072	-0.072	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.766	0.830	45.834	6.474	6.474	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.103	-0.080	47.540	0.080	0.080	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.025	0.007	49.525	0.110	0.110	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.783	-0.866	50.617	-6.101	-6.101	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.009	-0.026	51.610	0.111	0.111	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.011	0.032	52.193	-0.087	-0.087	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.727	-0.867	49.040	-6.285	-6.285	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.783	-0.872	50.807	-6.119	-6.119	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.874	0.951	52.980	5.218	5.218	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.056	-0.043	53.989	0.171	0.171	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.056	0.050	52.141	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.010	-0.009	49.333	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.012	0.004	42.901	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.015	0.027	44.544	0.022	0.022	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.008	-0.009	39.797	-0.103	-0.103	0.000	0.000	0.000	0.000
300	A	300	HIS	0	0.011	-0.001	37.057	-0.128	-0.128	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.735	-0.832	34.155	-8.685	-8.685	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.056	-0.004	33.282	-0.230	-0.230	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.020	0.009	33.275	0.248	0.248	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.071	0.013	36.620	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.066	0.036	33.979	0.291	0.291	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.836	0.911	29.588	10.001	10.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.011	-0.004	33.784	0.009	0.009	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.841	0.908	34.435	8.971	8.971	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.004	0.008	30.843	0.065	0.065	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.011	-0.001	33.621	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	311	MET	0	0.011	0.018	35.243	0.083	0.083	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.010	0.005	36.555	0.134	0.134	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.010	0.001	31.342	0.040	0.040	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.011	0.020	35.815	0.069	0.069	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.011	0.007	38.374	0.140	0.140	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.090	-0.057	36.255	0.023	0.023	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.816	0.911	36.025	8.030	8.030	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.019	-0.004	40.160	0.114	0.114	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.086	0.029	43.459	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.822	-0.887	45.685	-6.374	-6.374	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.081	0.033	45.229	-0.162	-0.162	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.855	0.916	44.962	6.593	6.593	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.838	-0.905	41.426	-7.287	-7.287	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.020	-0.006	40.807	-0.225	-0.225	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.019	-0.005	40.513	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.012	-0.019	40.325	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	327	MET	0	-0.017	0.015	36.556	-0.257	-0.257	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.004	0.001	36.003	-0.267	-0.267	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.018	0.014	36.658	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.031	-0.006	34.007	-0.244	-0.244	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.010	-0.018	30.177	-0.589	-0.589	0.000	0.000	0.000	0.000

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