FMO DATABASE

FMODB ID: VQVL1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4814243.705321
FMO2-HF: Nuclear repulsion	4690051.707307
FMO2-HF: Total energy	-124191.998014
FMO2-MP2: Total energy	-124556.510228

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.
-130.08	-125.79	25.729	-13.917	-16.102	-0.153

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 : 0.813 / q_NPA : 0.892

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	0.003	-0.013	3.601	-13.266	-11.301	0.001	-0.946	-1.020	0.005
4	A	4	VAL	0	0.013	0.018	6.176	5.008	5.008	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.030	-0.020	8.207	-1.626	-1.626	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.002	-0.004	9.518	1.338	1.338	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	-0.011	12.648	0.378	0.378	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.013	-0.019	16.375	0.662	0.662	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.019	-0.043	18.458	0.655	0.655	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.050	0.035	21.425	0.681	0.681	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.002	-0.019	21.919	-0.551	-0.551	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.004	-0.019	22.943	-0.443	-0.443	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.005	0.024	17.802	0.155	0.155	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.005	0.011	18.454	-0.338	-0.338	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	-0.051	20.146	0.410	0.410	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	0.028	23.630	0.325	0.325	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.055	-0.014	25.829	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	-0.035	29.356	0.421	0.421	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.032	0.048	30.782	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.033	0.042	28.481	-0.297	-0.297	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.003	-0.002	29.502	0.052	0.052	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.006	-0.016	30.484	-0.441	-0.441	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.032	-0.045	29.801	0.161	0.161	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.066	0.035	30.861	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.011	-0.006	31.106	0.118	0.118	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.041	0.029	28.655	-0.495	-0.495	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.013	-0.015	29.619	0.173	0.173	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.050	0.028	26.099	-0.276	-0.276	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.009	-0.008	26.824	0.261	0.261	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.946	0.961	25.547	10.450	10.450	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.031	0.008	19.246	0.261	0.261	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.036	0.013	19.668	-0.538	-0.538	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.046	0.013	13.974	-0.619	-0.619	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.874	-0.931	13.907	-20.965	-20.965	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.051	-0.022	14.610	-0.953	-0.953	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.009	0.010	14.394	0.116	0.116	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.026	0.020	9.147	-0.764	-0.764	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.821	0.908	10.789	23.397	23.397	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.047	0.022	12.792	0.221	0.221	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.045	-0.008	11.434	0.910	0.910	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.005	-0.005	8.986	-2.737	-2.737	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.136	0.058	7.195	-4.985	-4.985	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.014	0.011	6.582	-4.710	-4.710	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.048	-0.034	3.670	-4.989	-4.442	0.002	-0.255	-0.294	-0.001
45	A	45	ASP	-1	-0.917	-0.955	1.765	-90.880	-94.169	11.601	-4.756	-3.555	-0.059
46	A	46	LEU	0	-0.087	-0.036	2.963	-5.505	-3.629	0.239	-0.940	-1.176	-0.011
47	A	47	ALA	0	-0.019	-0.026	2.219	1.195	3.723	2.508	-2.166	-2.870	-0.012
48	A	48	ASN	0	-0.056	-0.011	1.873	-49.428	-49.079	11.373	-4.806	-6.917	-0.075
49	A	49	ILE	0	0.045	0.012	3.594	11.611	11.840	0.006	-0.032	-0.202	0.000
50	A	50	THR	0	-0.001	-0.016	6.278	1.938	1.938	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.010	9.871	0.833	0.833	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.005	0.000	12.938	0.995	0.995	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.008	-0.011	16.365	-0.605	-0.605	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.015	0.018	19.490	0.625	0.625	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.021	-0.008	21.652	0.715	0.715	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.005	-0.003	22.573	-0.318	-0.318	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.003	0.018	25.233	0.421	0.421	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.034	0.022	26.516	-0.521	-0.521	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.007	-0.012	27.199	0.091	0.091	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.840	-0.923	28.876	-10.139	-10.139	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.053	-0.024	32.089	0.384	0.384	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.064	-0.011	27.007	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.003	-0.023	31.464	0.360	0.360	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.788	-0.903	32.022	-9.178	-9.178	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.879	0.944	32.040	8.959	8.959	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.804	-0.902	28.502	-10.199	-10.199	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.024	27.625	-0.551	-0.551	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.044	-0.040	27.453	-0.429	-0.429	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.002	0.011	27.314	-0.338	-0.338	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.038	0.015	21.103	-0.530	-0.530	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.008	-0.015	22.780	-0.670	-0.670	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.846	0.926	23.540	9.844	9.844	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.003	0.018	21.126	-0.837	-0.837	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.021	-0.020	18.157	-0.721	-0.721	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.022	-0.012	18.873	-0.697	-0.697	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.850	-0.934	20.501	-13.008	-13.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.075	-0.030	14.866	-0.552	-0.552	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.024	0.005	15.271	-0.971	-0.971	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.842	0.934	16.708	12.182	12.182	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.937	0.969	15.137	18.766	18.766	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.013	0.003	13.905	-1.117	-1.117	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.012	0.001	10.640	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.008	0.026	9.666	-2.818	-2.818	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.022	7.001	-0.589	-0.589	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.046	0.021	9.500	1.766	1.766	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.025	0.016	10.556	-1.733	-1.733	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.005	-0.006	11.675	0.812	0.812	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.017	-0.007	14.170	-0.330	-0.330	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.012	0.006	16.353	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.044	0.054	18.597	0.494	0.494	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.036	0.003	22.283	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.019	-0.017	24.808	0.176	0.176	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.893	-0.952	26.735	-10.089	-10.089	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.060	0.031	29.065	0.274	0.274	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.075	-0.017	22.307	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.739	-0.839	26.038	-10.000	-10.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.870	-0.925	27.740	-9.637	-9.637	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.034	0.000	23.803	0.236	0.236	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.003	0.006	23.517	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.033	-0.036	24.412	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.069	0.018	27.298	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.046	0.022	21.080	0.100	0.100	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.052	-0.046	23.877	-0.519	-0.519	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.021	0.007	24.843	0.161	0.161	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.001	0.021	26.311	0.162	0.162	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.024	0.009	20.579	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.049	-0.026	23.147	-0.309	-0.309	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.023	0.019	17.962	-0.497	-0.497	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.875	-0.948	16.047	-15.276	-15.276	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.810	0.908	12.797	18.127	18.127	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.012	0.003	11.210	0.717	0.717	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.023	0.021	13.936	-0.911	-0.911	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.009	0.009	13.987	0.915	0.915	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.037	0.004	16.640	-0.547	-0.547	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.053	0.023	15.607	0.286	0.286	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.059	-0.003	18.839	0.360	0.360	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.029	-0.025	20.734	-0.681	-0.681	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.034	-0.009	22.817	0.433	0.433	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.825	0.909	25.259	12.293	12.293	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.026	0.024	24.664	-0.638	-0.638	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.016	0.000	20.924	0.048	0.048	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.070	-0.061	22.752	-0.368	-0.368	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.055	0.016	25.381	0.389	0.389	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.060	0.014	25.596	-0.495	-0.495	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.031	-0.023	24.485	0.085	0.085	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.019	0.031	22.116	0.132	0.132	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.740	-0.875	21.359	-13.924	-13.924	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.022	0.006	19.337	-0.659	-0.659	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.018	0.006	15.577	-0.900	-0.900	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.046	0.041	14.660	-1.657	-1.657	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.041	0.003	15.585	-0.565	-0.565	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.040	-0.031	11.398	-0.622	-0.622	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.021	0.011	8.412	-0.605	-0.605	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.079	0.015	10.672	-2.325	-2.325	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.057	-0.016	12.860	0.263	0.263	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.014	0.002	7.194	0.174	0.174	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.007	0.032	7.832	-1.279	-1.279	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.004	-0.002	8.609	0.750	0.750	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.006	0.003	10.069	0.572	0.572	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.006	-0.025	4.731	-0.454	-0.369	-0.001	-0.016	-0.068	0.000
141	A	141	SER	0	-0.004	0.003	5.853	0.474	0.474	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.035	-0.025	6.569	1.927	1.927	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.847	-0.917	8.785	-16.342	-16.342	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.002	0.004	11.762	1.018	1.018	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.947	0.972	10.418	19.851	19.851	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.054	-0.039	15.271	0.757	0.757	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.840	0.940	15.978	15.546	15.546	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.026	0.004	19.692	0.550	0.550	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.000	0.012	19.165	-0.597	-0.597	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.050	-0.039	15.308	0.544	0.544	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.021	0.000	19.337	-0.480	-0.480	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	0.002	15.945	0.190	0.190	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.013	0.001	19.250	-0.507	-0.507	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.003	-0.013	21.595	0.663	0.663	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.823	-0.899	18.575	-15.369	-15.369	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.034	0.007	19.476	0.139	0.139	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.023	-0.028	16.156	-0.539	-0.539	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.006	-0.022	19.696	0.497	0.497	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.070	0.047	21.826	-0.491	-0.491	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.011	-0.015	23.312	0.353	0.353	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.688	0.786	24.954	9.723	9.723	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.789	-0.876	27.948	-9.971	-9.971	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.030	0.027	25.135	0.226	0.226	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.067	-0.074	28.077	0.133	0.133	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.888	0.941	29.845	10.245	10.245	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.005	0.007	31.432	0.333	0.333	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.070	-0.043	32.366	0.366	0.366	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.052	-0.005	32.687	-0.472	-0.472	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.042	-0.003	32.991	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.016	-0.012	31.150	-0.450	-0.450	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.038	0.017	25.551	0.093	0.093	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.001	0.006	26.121	-0.652	-0.652	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.022	0.025	28.191	0.272	0.272	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.065	-0.037	26.067	0.294	0.294	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.071	0.051	27.533	-0.229	-0.229	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.033	-0.037	28.554	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.022	0.019	30.415	0.199	0.199	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.091	-0.028	30.423	0.261	0.261	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.019	28.786	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.018	-0.006	23.385	-0.115	-0.115	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.079	-0.039	20.491	0.225	0.225	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.042	0.000	20.376	0.131	0.131	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.007	0.029	19.669	0.299	0.299	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.047	-0.035	12.146	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.006	-0.006	15.927	0.196	0.196	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.855	-0.922	14.668	-18.350	-18.350	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.009	-0.009	10.690	-0.519	-0.519	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.934	0.970	10.332	17.033	17.033	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.045	-0.007	11.340	0.927	0.927	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.050	-0.026	14.387	0.454	0.454	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.012	-0.032	14.432	0.524	0.524	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.028	0.012	20.075	0.384	0.384	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.910	0.964	23.730	10.443	10.443	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.055	0.026	23.208	-0.510	-0.510	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.012	0.013	24.638	0.500	0.500	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.002	-0.013	26.769	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.824	0.913	28.651	8.888	8.888	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.883	0.961	27.991	8.446	8.446	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.909	0.954	22.575	11.735	11.735	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.004	0.005	21.055	0.282	0.282	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.018	-0.005	20.458	0.207	0.207	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.046	-0.019	24.650	0.097	0.097	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.007	-0.038	27.915	0.409	0.409	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.761	-0.830	29.711	-8.379	-8.379	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.044	-0.034	30.721	0.071	0.071	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.124	0.054	27.669	-0.410	-0.410	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.019	-0.015	24.765	0.299	0.299	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.844	-0.901	25.929	-11.185	-11.185	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.905	0.960	29.101	9.086	9.086	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.074	-0.026	31.202	0.368	0.368	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.045	-0.006	32.345	-0.095	-0.095	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.042	0.005	34.869	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.810	-0.904	33.846	-9.526	-9.526	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.003	-0.002	35.386	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.027	-0.002	33.306	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.000	0.005	37.594	0.119	0.119	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.024	0.012	40.444	-0.104	-0.104	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.016	0.020	39.922	0.178	0.178	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.013	-0.015	40.616	-0.142	-0.142	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.024	0.023	38.701	0.106	0.106	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.022	0.023	43.393	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.015	-0.016	43.864	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.005	-0.010	46.695	0.150	0.150	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.081	-0.068	48.697	-0.147	-0.147	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.902	-0.914	51.506	-5.768	-5.768	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.013	-0.044	54.880	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.029	0.019	52.331	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.035	0.008	55.001	0.110	0.110	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.017	0.004	54.668	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.825	-0.915	55.277	-5.654	-5.654	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.008	-0.003	49.586	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.012	-0.030	50.237	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.001	-0.002	51.902	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.062	-0.021	51.665	0.029	0.029	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.053	-0.002	45.744	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.043	0.008	49.655	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.907	0.969	51.829	5.680	5.680	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.023	-0.003	48.951	0.033	0.033	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.012	0.008	49.177	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.089	-0.040	45.265	-0.178	-0.178	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.890	0.939	44.286	6.791	6.791	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.031	0.023	43.660	0.108	0.108	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.008	0.003	45.090	-0.082	-0.082	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.039	-0.013	40.562	0.019	0.019	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.017	-0.003	43.924	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.000	-0.007	43.100	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.032	0.023	44.892	0.088	0.088	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.038	0.009	46.647	-0.151	-0.151	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.001	-0.006	47.727	0.037	0.037	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.025	0.004	45.308	-0.137	-0.137	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.076	0.032	46.843	0.028	0.028	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.092	-0.076	47.538	0.058	0.058	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.021	0.018	51.041	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.060	0.053	53.312	0.081	0.081	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.043	-0.004	56.392	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.057	0.041	57.315	0.037	0.037	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.003	-0.018	53.926	0.036	0.036	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.017	0.021	55.763	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.003	0.001	57.445	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.788	-0.885	56.965	-5.423	-5.423	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.028	-0.004	52.060	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.812	0.899	54.683	5.285	5.285	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.885	0.952	56.534	5.239	5.239	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.002	-0.003	52.828	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	HIS	0	-0.067	-0.025	51.065	-0.182	-0.182	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.878	-0.940	53.773	-5.491	-5.491	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.966	-0.983	57.030	-5.164	-5.164	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.068	-0.037	54.691	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.014	0.010	52.899	-0.104	-0.104	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.074	-0.011	49.188	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.004	-0.032	46.033	0.030	0.030	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.010	0.000	47.605	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.016	-0.003	41.574	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.840	0.914	45.063	6.375	6.375	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.005	-0.007	40.252	-0.079	-0.079	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.008	-0.013	42.036	0.133	0.133	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.933	0.971	41.753	6.464	6.464	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.050	-0.008	42.381	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.006	-0.019	37.090	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.057	-0.023	36.610	-0.251	-0.251	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.027	0.025	38.493	0.227	0.227	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.042	-0.035	39.291	-0.162	-0.162	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.002	0.007	41.160	0.191	0.191	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.007	0.006	43.544	-0.081	-0.081	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.731	0.810	45.740	6.464	6.464	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.128	-0.101	47.343	0.065	0.065	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.024	0.004	49.462	0.124	0.124	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.815	-0.871	50.828	-5.995	-5.995	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.016	-0.035	51.892	0.125	0.125	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.003	0.014	52.365	-0.093	-0.093	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.783	-0.899	49.181	-6.265	-6.265	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.729	-0.823	51.069	-6.061	-6.061	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.901	0.959	53.215	5.170	5.170	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.082	-0.068	53.918	0.143	0.143	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.070	0.069	52.081	0.011	0.011	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.030	-0.020	49.308	-0.087	-0.087	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.031	0.009	42.844	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.031	0.028	44.516	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.030	-0.017	40.079	-0.118	-0.118	0.000	0.000	0.000	0.000
300	A	300	HIS	0	0.026	0.000	36.935	-0.097	-0.097	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.760	-0.860	34.484	-8.626	-8.626	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.056	0.005	33.252	-0.251	-0.251	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.011	0.002	33.537	0.242	0.242	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.100	0.035	36.886	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.054	0.018	34.300	0.276	0.276	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.835	0.907	29.802	9.978	9.978	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.010	0.005	34.211	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.848	0.905	34.822	8.737	8.737	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.012	0.005	30.970	0.096	0.096	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.022	0.006	33.856	-0.052	-0.052	0.000	0.000	0.000	0.000
311	A	311	MET	0	0.026	0.024	35.464	0.044	0.044	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.004	0.009	36.242	0.128	0.128	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.045	0.016	31.211	0.046	0.046	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.004	0.011	35.722	0.061	0.061	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.013	0.006	38.510	0.131	0.131	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.094	-0.067	36.255	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.820	0.901	36.086	8.069	8.069	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.030	-0.024	39.930	0.092	0.092	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.071	0.027	43.193	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.828	-0.894	45.641	-6.386	-6.386	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.075	0.017	45.217	-0.160	-0.160	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.878	0.926	45.160	6.572	6.572	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.835	-0.900	41.273	-7.243	-7.243	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.030	0.003	40.605	-0.222	-0.222	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.017	0.015	40.451	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.005	-0.014	40.423	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	327	MET	0	-0.038	0.006	36.335	-0.209	-0.209	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.008	-0.006	36.019	-0.281	-0.281	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.013	0.005	37.426	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.026	-0.008	34.038	-0.203	-0.203	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.028	-0.032	30.160	-0.609	-0.609	0.000	0.000	0.000	0.000

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