FMO DATABASE

FMODB ID: M9N1Z

Calculation Name: 2Q43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q43

Chain ID: A

ChEMBL ID:

UniProt ID: P54970

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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6002193.241762
FMO2-HF: Nuclear repulsion	5858762.888036
FMO2-HF: Total energy	-143430.353725
FMO2-MP2: Total energy	-143851.241546

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:16:LYS)

Summations of interaction energy for fragment #1(A:16: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.
-140.242	-139.03	24.311	-13.18	-12.34	-0.141

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / 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	18	LEU	0	0.024	0.014	3.005	2.271	4.306	0.044	-0.821	-1.258	0.001
4	A	19	GLU	-1	-0.786	-0.881	3.303	-39.009	-38.450	0.014	-0.089	-0.483	0.000
5	A	20	PHE	0	0.001	0.013	5.194	2.941	2.941	0.000	0.000	0.000	0.000
6	A	21	ALA	0	0.014	-0.001	7.597	2.157	2.157	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.819	0.885	6.306	39.113	39.113	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.022	0.001	9.850	1.585	1.585	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.032	0.021	12.051	0.393	0.393	0.000	0.000	0.000	0.000
10	A	25	GLU	-1	-0.829	-0.902	15.580	-14.145	-14.145	0.000	0.000	0.000	0.000
11	A	26	VAL	0	-0.033	-0.012	12.033	0.514	0.514	0.000	0.000	0.000	0.000
12	A	27	PHE	0	0.024	0.009	13.611	0.362	0.362	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.835	-0.927	15.201	-14.126	-14.126	0.000	0.000	0.000	0.000
14	A	29	TRP	0	-0.138	-0.057	16.417	0.401	0.401	0.000	0.000	0.000	0.000
15	A	30	MET	0	0.022	0.014	12.364	0.369	0.369	0.000	0.000	0.000	0.000
16	A	31	VAL	0	0.005	0.003	17.887	0.621	0.621	0.000	0.000	0.000	0.000
17	A	32	LYS	1	0.874	0.929	20.099	13.211	13.211	0.000	0.000	0.000	0.000
18	A	33	ILE	0	0.025	0.020	19.885	0.554	0.554	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.794	0.877	20.519	12.999	12.999	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.815	0.884	22.583	12.844	12.844	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.856	0.933	25.583	9.980	9.980	0.000	0.000	0.000	0.000
22	A	37	ILE	0	0.023	0.004	23.561	0.381	0.381	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.059	-0.052	26.164	0.013	0.013	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.774	-0.864	28.044	-9.413	-9.413	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.075	-0.030	30.539	0.580	0.580	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.006	0.001	31.204	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.748	-0.835	32.089	-8.852	-8.852	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.007	-0.012	32.499	-0.260	-0.260	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.040	-0.002	33.625	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	45	TYR	0	-0.093	-0.062	34.085	0.251	0.251	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.801	-0.876	35.536	-7.864	-7.864	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.720	-0.827	30.673	-9.179	-9.179	0.000	0.000	0.000	0.000
33	A	48	LEU	0	0.003	-0.014	31.838	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.814	-0.903	32.541	-8.626	-8.626	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.036	-0.033	26.980	-0.369	-0.369	0.000	0.000	0.000	0.000
36	A	51	SER	0	-0.035	-0.025	27.721	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.779	0.860	28.776	8.306	8.306	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.006	0.030	25.254	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	54	ILE	0	0.008	-0.004	23.667	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.901	0.945	24.564	8.983	8.983	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.011	-0.016	26.504	0.056	0.056	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.832	-0.925	21.734	-12.261	-12.261	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.061	-0.030	20.807	-0.354	-0.354	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.877	-0.920	23.055	-9.817	-9.817	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.057	-0.026	23.696	0.012	0.012	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.066	-0.023	17.821	-0.288	-0.288	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.019	0.028	20.215	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	63	ILE	0	-0.114	-0.063	18.040	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.991	0.991	22.213	10.614	10.614	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.048	-0.067	24.089	-0.350	-0.350	0.000	0.000	0.000	0.000
51	A	66	ARG	1	0.831	0.935	26.434	9.376	9.376	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.014	-0.003	28.962	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	68	PRO	0	0.003	0.005	31.623	0.161	0.161	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.034	-0.041	29.528	0.026	0.026	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.008	0.003	31.951	-0.174	-0.174	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.013	0.003	34.251	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	72	THR	0	-0.015	-0.049	32.471	0.045	0.045	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.051	0.044	29.220	-0.232	-0.232	0.000	0.000	0.000	0.000
59	A	74	VAL	0	-0.036	-0.022	26.060	0.285	0.285	0.000	0.000	0.000	0.000
60	A	75	ILE	0	-0.030	-0.004	24.298	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.042	0.025	22.389	0.357	0.357	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.041	-0.026	21.131	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.003	-0.001	15.627	0.170	0.170	0.000	0.000	0.000	0.000
64	A	79	GLY	0	0.018	0.007	17.358	-0.504	-0.504	0.000	0.000	0.000	0.000
65	A	80	THR	0	0.000	-0.004	18.241	0.355	0.355	0.000	0.000	0.000	0.000
66	A	81	GLY	0	-0.036	-0.006	21.169	0.454	0.454	0.000	0.000	0.000	0.000
67	A	82	GLU	-1	-0.936	-0.963	23.085	-9.626	-9.626	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.041	0.002	22.665	-0.496	-0.496	0.000	0.000	0.000	0.000
69	A	84	PRO	0	-0.002	-0.009	19.608	0.044	0.044	0.000	0.000	0.000	0.000
70	A	85	PHE	0	0.009	0.008	20.788	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.034	-0.004	16.220	0.053	0.053	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.017	-0.001	19.012	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	88	LEU	0	-0.036	-0.011	13.913	-0.562	-0.562	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.728	0.836	18.219	12.582	12.582	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.025	-0.008	19.704	-0.710	-0.710	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.790	-0.874	21.753	-12.323	-12.323	0.000	0.000	0.000	0.000
77	A	92	MET	0	-0.021	-0.011	24.867	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.840	-0.898	27.206	-9.911	-9.911	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.016	-0.006	29.098	-0.351	-0.351	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.011	-0.010	31.124	0.235	0.235	0.000	0.000	0.000	0.000
81	A	96	PRO	0	-0.023	-0.009	34.088	0.013	0.013	0.000	0.000	0.000	0.000
82	A	97	ILE	0	-0.018	-0.009	33.888	0.154	0.154	0.000	0.000	0.000	0.000
83	A	98	GLN	0	-0.001	-0.008	36.094	0.031	0.031	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.737	-0.870	30.883	-10.034	-10.034	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.005	-0.015	34.754	0.287	0.287	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.022	0.007	29.665	0.042	0.042	0.000	0.000	0.000	0.000
87	A	102	GLU	-1	-0.835	-0.903	33.039	-8.390	-8.390	0.000	0.000	0.000	0.000
88	A	103	TRP	0	-0.064	-0.047	25.808	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.848	-0.922	30.709	-8.984	-8.984	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.057	-0.042	27.354	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.803	0.906	29.686	8.376	8.376	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.022	-0.034	31.962	0.125	0.125	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.761	0.872	32.426	9.451	9.451	0.000	0.000	0.000	0.000
94	A	109	ILE	0	-0.044	-0.010	35.552	0.282	0.282	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.011	-0.001	37.389	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.033	-0.023	39.613	0.100	0.100	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.788	0.901	35.345	8.073	8.073	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.023	0.044	29.823	0.046	0.046	0.000	0.000	0.000	0.000
99	A	114	HIS	0	0.080	0.048	27.208	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	115	ALA	0	-0.074	-0.029	27.684	-0.423	-0.423	0.000	0.000	0.000	0.000
101	A	116	CYS	0	-0.028	-0.047	27.061	0.002	0.002	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.029	0.030	23.002	-0.306	-0.306	0.000	0.000	0.000	0.000
103	A	118	HIS	1	0.846	0.928	22.183	11.012	11.012	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.712	-0.847	23.137	-12.745	-12.745	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.034	0.021	20.012	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	121	HIS	0	-0.039	-0.034	18.601	-1.297	-1.297	0.000	0.000	0.000	0.000
107	A	122	VAL	0	0.032	0.016	18.847	-0.472	-0.472	0.000	0.000	0.000	0.000
108	A	123	THR	0	0.006	-0.003	17.497	-0.163	-0.163	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.055	0.005	14.497	-0.973	-0.973	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.018	0.008	14.579	-1.006	-1.006	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.017	0.007	16.730	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.021	-0.004	14.050	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.045	-0.028	12.024	-0.584	-0.584	0.000	0.000	0.000	0.000
114	A	129	ALA	0	-0.014	-0.005	13.089	-0.175	-0.175	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.870	0.923	14.374	15.940	15.940	0.000	0.000	0.000	0.000
116	A	131	ILE	0	0.012	0.002	8.431	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.035	-0.033	11.000	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.007	0.006	12.484	0.449	0.449	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.900	-0.948	10.658	-19.557	-19.557	0.000	0.000	0.000	0.000
120	A	135	HIS	0	-0.079	-0.035	8.905	0.416	0.416	0.000	0.000	0.000	0.000
121	A	136	ARG	1	0.923	0.957	11.780	13.735	13.735	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.002	-0.010	14.963	0.147	0.147	0.000	0.000	0.000	0.000
123	A	138	HIS	0	-0.023	0.003	11.189	0.521	0.521	0.000	0.000	0.000	0.000
124	A	139	LEU	0	-0.028	0.001	12.026	-1.058	-1.058	0.000	0.000	0.000	0.000
125	A	140	GLN	0	0.029	0.005	14.128	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	141	GLY	0	0.026	0.009	17.063	0.206	0.206	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.048	-0.026	18.578	-0.147	-0.147	0.000	0.000	0.000	0.000
128	A	143	VAL	0	0.020	0.002	14.256	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.027	-0.014	17.715	0.514	0.514	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.014	-0.009	16.631	-0.540	-0.540	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.018	0.003	20.429	0.551	0.551	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.034	0.009	20.183	-0.343	-0.343	0.000	0.000	0.000	0.000
133	A	148	GLN	0	0.020	-0.027	24.616	0.141	0.141	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.007	0.005	27.329	-0.177	-0.177	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.025	-0.016	30.428	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.837	-0.916	27.056	-10.544	-10.544	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.725	-0.844	29.919	-10.043	-10.043	0.000	0.000	0.000	0.000
138	A	153	GLY	0	-0.063	-0.028	32.414	0.287	0.287	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.109	-0.066	32.088	0.287	0.287	0.000	0.000	0.000	0.000
140	A	155	SER	0	-0.023	-0.011	33.904	0.216	0.216	0.000	0.000	0.000	0.000
141	A	156	GLY	0	0.045	0.051	31.666	0.125	0.125	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.020	-0.013	28.853	0.021	0.021	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.784	0.878	30.312	8.273	8.273	0.000	0.000	0.000	0.000
144	A	159	LYS	1	0.870	0.939	33.647	8.054	8.054	0.000	0.000	0.000	0.000
145	A	160	MET	0	-0.011	0.005	27.282	0.012	0.012	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.827	0.901	31.125	9.171	9.171	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.918	-0.934	32.118	-7.708	-7.708	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.863	-0.926	33.900	-8.293	-8.293	0.000	0.000	0.000	0.000
149	A	164	GLY	0	0.033	0.009	32.908	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	165	ALA	0	-0.038	-0.025	27.905	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	166	LEU	0	0.012	0.010	26.453	-0.356	-0.356	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.942	0.978	28.335	8.525	8.525	0.000	0.000	0.000	0.000
153	A	168	ASN	0	-0.029	-0.026	27.522	0.091	0.091	0.000	0.000	0.000	0.000
154	A	169	VAL	0	-0.024	0.005	22.747	-0.306	-0.306	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.811	-0.909	22.619	-11.835	-11.835	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.035	-0.021	19.770	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.004	0.015	20.280	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	173	PHE	0	0.011	-0.010	16.190	-0.322	-0.322	0.000	0.000	0.000	0.000
159	A	174	GLY	0	0.046	0.019	18.512	0.431	0.431	0.000	0.000	0.000	0.000
160	A	175	ILE	0	-0.061	-0.021	13.365	-0.713	-0.713	0.000	0.000	0.000	0.000
161	A	176	HIS	0	-0.004	0.005	17.723	0.801	0.801	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.001	-0.015	16.880	-0.611	-0.611	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.006	-0.006	19.430	1.108	1.108	0.000	0.000	0.000	0.000
164	A	179	ALA	0	0.053	0.032	20.190	-0.636	-0.636	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.905	0.952	22.381	12.671	12.671	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.027	-0.007	16.326	0.015	0.015	0.000	0.000	0.000	0.000
167	A	182	PRO	0	0.047	0.019	15.888	0.089	0.089	0.000	0.000	0.000	0.000
168	A	183	PHE	0	0.006	0.014	12.943	-0.814	-0.814	0.000	0.000	0.000	0.000
169	A	184	GLY	0	-0.012	0.007	11.597	-1.056	-1.056	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.812	0.913	10.506	21.235	21.235	0.000	0.000	0.000	0.000
171	A	186	ALA	0	0.014	0.005	11.639	1.526	1.526	0.000	0.000	0.000	0.000
172	A	187	ALA	0	-0.012	-0.002	13.292	-0.276	-0.276	0.000	0.000	0.000	0.000
173	A	188	SER	0	0.000	-0.007	16.007	0.522	0.522	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.888	0.959	18.387	12.464	12.464	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.005	0.000	20.565	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	191	GLY	0	0.019	0.014	22.141	0.465	0.465	0.000	0.000	0.000	0.000
177	A	192	SER	0	-0.038	-0.027	25.165	-0.319	-0.319	0.000	0.000	0.000	0.000
178	A	193	PHE	0	0.000	-0.002	20.977	-0.245	-0.245	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.037	0.018	24.753	0.084	0.084	0.000	0.000	0.000	0.000
180	A	195	ALA	0	0.020	0.017	28.145	0.179	0.179	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.050	0.042	31.906	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.026	-0.021	34.409	0.080	0.080	0.000	0.000	0.000	0.000
183	A	198	GLY	0	0.037	0.021	37.188	0.011	0.011	0.000	0.000	0.000	0.000
184	A	199	VAL	0	-0.015	-0.007	40.806	0.011	0.011	0.000	0.000	0.000	0.000
185	A	200	PHE	0	-0.003	-0.003	44.132	0.049	0.049	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.831	-0.904	47.730	-6.219	-6.219	0.000	0.000	0.000	0.000
187	A	202	ALA	0	-0.006	-0.001	51.163	0.024	0.024	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.016	-0.009	54.515	0.016	0.016	0.000	0.000	0.000	0.000
189	A	204	ILE	0	-0.010	0.011	57.022	0.036	0.036	0.000	0.000	0.000	0.000
190	A	205	THR	0	0.060	0.025	60.618	0.031	0.031	0.000	0.000	0.000	0.000
191	A	206	GLY	0	0.085	0.055	64.398	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.914	0.976	65.702	4.949	4.949	0.000	0.000	0.000	0.000
193	A	217	THR	0	-0.002	-0.004	71.499	0.055	0.055	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.016	-0.010	68.733	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.868	-0.926	66.900	-4.756	-4.756	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.029	0.004	63.781	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	221	VAL	0	0.017	0.011	62.292	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.001	0.021	62.015	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.015	0.008	61.251	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	224	ALA	0	-0.008	-0.010	58.245	-0.113	-0.113	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.019	-0.025	57.112	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	226	SER	0	0.022	0.000	57.076	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	227	ILE	0	-0.041	-0.017	54.109	-0.124	-0.124	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.011	-0.008	52.354	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.023	0.017	51.945	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	230	SER	0	-0.011	-0.022	52.035	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.058	-0.029	49.050	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	232	GLN	0	0.005	-0.005	47.660	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	233	GLN	0	-0.027	-0.008	47.291	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.069	-0.037	45.384	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.080	-0.021	41.932	-0.222	-0.222	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.043	-0.037	41.366	0.187	0.187	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.932	0.950	37.367	8.051	8.051	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.779	-0.847	36.938	-8.166	-8.166	0.000	0.000	0.000	0.000
215	A	239	THR	0	-0.008	-0.014	35.689	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	240	ASP	-1	-0.851	-0.921	30.967	-10.687	-10.687	0.000	0.000	0.000	0.000
217	A	241	PRO	0	0.004	0.000	29.426	0.191	0.191	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.036	-0.027	28.099	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.871	-0.920	31.900	-8.343	-8.343	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.042	-0.011	34.890	0.183	0.183	0.000	0.000	0.000	0.000
221	A	245	LYS	1	0.756	0.864	36.227	8.256	8.256	0.000	0.000	0.000	0.000
222	A	246	VAL	0	0.040	0.015	38.381	0.128	0.128	0.000	0.000	0.000	0.000
223	A	247	VAL	0	0.004	-0.003	40.933	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	248	THR	0	0.008	0.005	42.416	0.123	0.123	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.000	-0.005	45.210	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.028	-0.017	46.481	0.002	0.002	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.873	0.941	48.628	6.131	6.131	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.056	0.017	51.898	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ASN	0	0.012	0.026	55.303	0.051	0.051	0.000	0.000	0.000	0.000
230	A	262	PRO	0	-0.027	-0.032	65.293	0.007	0.007	0.000	0.000	0.000	0.000
231	A	263	ASP	-1	-0.864	-0.923	66.411	-4.723	-4.723	0.000	0.000	0.000	0.000
232	A	264	SER	0	-0.050	-0.047	62.670	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.037	-0.010	58.318	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	266	THR	0	0.000	-0.001	54.604	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.012	-0.009	52.452	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	268	GLY	0	0.001	-0.003	50.620	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.031	0.008	47.270	0.026	0.026	0.000	0.000	0.000	0.000
238	A	270	THR	0	-0.036	-0.005	41.884	-0.110	-0.110	0.000	0.000	0.000	0.000
239	A	271	LEU	0	0.005	0.002	40.651	0.118	0.118	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.815	0.875	32.707	9.260	9.260	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.049	0.022	36.310	0.160	0.160	0.000	0.000	0.000	0.000
242	A	274	PHE	0	0.016	0.030	29.372	-0.173	-0.173	0.000	0.000	0.000	0.000
243	A	275	THR	0	-0.006	-0.007	32.474	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	276	GLY	0	0.028	0.011	34.911	0.193	0.193	0.000	0.000	0.000	0.000
245	A	277	PHE	0	0.049	0.021	36.731	0.204	0.204	0.000	0.000	0.000	0.000
246	A	278	THR	0	0.019	0.000	38.750	0.138	0.138	0.000	0.000	0.000	0.000
247	A	279	GLN	0	0.044	0.008	40.129	0.138	0.138	0.000	0.000	0.000	0.000
248	A	280	LEU	0	0.022	0.027	40.526	0.206	0.206	0.000	0.000	0.000	0.000
249	A	281	GLN	0	0.017	0.004	42.225	0.127	0.127	0.000	0.000	0.000	0.000
250	A	282	GLN	0	0.024	0.003	44.830	0.191	0.191	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.873	0.934	45.933	6.815	6.815	0.000	0.000	0.000	0.000
252	A	284	VAL	0	0.039	0.024	45.927	0.160	0.160	0.000	0.000	0.000	0.000
253	A	285	LYS	1	0.908	0.951	48.619	6.377	6.377	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-0.811	-0.864	50.852	-6.063	-6.063	0.000	0.000	0.000	0.000
255	A	287	VAL	0	0.005	0.000	50.805	0.164	0.164	0.000	0.000	0.000	0.000
256	A	288	ILE	0	0.000	0.003	51.081	0.137	0.137	0.000	0.000	0.000	0.000
257	A	289	THR	0	-0.037	-0.040	54.718	0.140	0.140	0.000	0.000	0.000	0.000
258	A	290	LYS	1	0.849	0.903	54.849	5.947	5.947	0.000	0.000	0.000	0.000
259	A	291	GLN	0	0.075	0.047	56.279	0.205	0.205	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.032	0.023	58.803	0.090	0.090	0.000	0.000	0.000	0.000
261	A	293	ALA	0	-0.034	-0.009	60.722	0.107	0.107	0.000	0.000	0.000	0.000
262	A	294	VAL	0	-0.033	-0.021	61.597	0.103	0.103	0.000	0.000	0.000	0.000
263	A	295	HIS	0	-0.046	-0.010	61.472	0.125	0.125	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.926	0.970	65.040	4.527	4.527	0.000	0.000	0.000	0.000
265	A	297	CYS	0	-0.013	-0.006	63.120	0.059	0.059	0.000	0.000	0.000	0.000
266	A	298	ASN	0	-0.088	-0.054	63.105	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	299	ALA	0	0.048	0.006	57.855	-0.044	-0.044	0.000	0.000	0.000	0.000
268	A	300	SER	0	-0.010	0.022	57.421	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	301	VAL	0	0.036	0.002	51.536	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.003	-0.002	49.699	-0.111	-0.111	0.000	0.000	0.000	0.000
271	A	303	LEU	0	0.022	-0.009	46.116	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.032	0.028	44.320	-0.159	-0.159	0.000	0.000	0.000	0.000
273	A	305	PRO	0	-0.048	0.001	45.885	0.104	0.104	0.000	0.000	0.000	0.000
274	A	306	ASN	0	-0.025	-0.037	46.777	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	307	GLY	0	0.056	0.038	45.578	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.901	0.957	40.357	7.320	7.320	0.000	0.000	0.000	0.000
277	A	309	GLU	-1	-0.808	-0.906	40.546	-7.728	-7.728	0.000	0.000	0.000	0.000
278	A	310	PRO	0	-0.021	-0.001	39.270	-0.109	-0.109	0.000	0.000	0.000	0.000
279	A	311	MET	0	0.004	0.047	31.772	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	312	PRO	0	0.026	0.018	32.731	0.045	0.045	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.014	-0.004	30.957	-0.155	-0.155	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.028	0.020	25.026	-0.088	-0.088	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.044	-0.036	26.570	-0.115	-0.115	0.000	0.000	0.000	0.000
284	A	316	ASN	0	-0.025	0.006	20.608	0.233	0.233	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.057	0.015	22.438	-0.277	-0.277	0.000	0.000	0.000	0.000
286	A	318	LYS	1	0.941	0.971	21.002	13.654	13.654	0.000	0.000	0.000	0.000
287	A	319	ASP	-1	-0.830	-0.911	19.683	-14.923	-14.923	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.020	0.022	17.709	-1.004	-1.004	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.011	-0.044	16.479	-1.285	-1.285	0.000	0.000	0.000	0.000
290	A	322	LYS	1	0.812	0.899	15.495	14.545	14.545	0.000	0.000	0.000	0.000
291	A	323	GLN	0	-0.013	-0.023	13.597	-1.230	-1.230	0.000	0.000	0.000	0.000
292	A	324	PHE	0	0.054	0.017	11.901	-2.471	-2.471	0.000	0.000	0.000	0.000
293	A	325	LYS	1	0.736	0.876	11.037	16.868	16.868	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.870	0.945	9.235	23.916	23.916	0.000	0.000	0.000	0.000
295	A	327	VAL	0	0.040	0.017	7.534	-4.844	-4.844	0.000	0.000	0.000	0.000
296	A	328	VAL	0	0.016	0.004	6.492	-5.567	-5.567	0.000	0.000	0.000	0.000
297	A	329	ARG	1	0.870	0.945	6.109	22.410	22.410	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.854	-0.932	3.917	-51.472	-50.282	0.001	-0.641	-0.549	-0.003
299	A	331	LEU	0	-0.054	-0.004	1.699	-50.804	-52.905	15.922	-7.757	-6.064	-0.087
300	A	332	LEU	0	-0.027	-0.007	1.901	-33.751	-34.349	8.332	-3.868	-3.866	-0.052
301	A	333	GLY	0	0.063	0.030	4.215	-0.208	-0.100	-0.001	-0.005	-0.102	0.000
302	A	334	GLN	0	-0.018	-0.017	5.319	4.404	4.423	-0.001	0.001	-0.018	0.000
303	A	335	GLU	-1	-0.862	-0.932	8.431	-21.511	-21.511	0.000	0.000	0.000	0.000
304	A	336	ALA	0	0.007	0.007	7.879	2.422	2.422	0.000	0.000	0.000	0.000
305	A	337	PHE	0	0.005	0.005	9.807	1.787	1.787	0.000	0.000	0.000	0.000
306	A	338	VAL	0	0.004	0.000	11.984	0.871	0.871	0.000	0.000	0.000	0.000
307	A	339	GLU	-1	-0.742	-0.864	15.746	-16.437	-16.437	0.000	0.000	0.000	0.000
308	A	340	ALA	0	-0.002	0.007	18.513	0.571	0.571	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.014	0.002	20.951	0.434	0.434	0.000	0.000	0.000	0.000
310	A	342	PRO	0	-0.004	-0.006	24.674	-0.265	-0.265	0.000	0.000	0.000	0.000
311	A	343	VAL	0	0.002	-0.005	25.117	0.136	0.136	0.000	0.000	0.000	0.000
312	A	344	MET	0	-0.027	-0.007	28.255	0.125	0.125	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.030	0.018	29.463	0.253	0.253	0.000	0.000	0.000	0.000
314	A	346	SER	0	-0.049	-0.027	30.239	0.277	0.277	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.698	-0.832	25.003	-12.276	-12.276	0.000	0.000	0.000	0.000
316	A	348	ASP	-1	-0.728	-0.859	28.708	-10.198	-10.198	0.000	0.000	0.000	0.000
317	A	349	PHE	0	0.017	-0.003	21.621	0.101	0.101	0.000	0.000	0.000	0.000
318	A	350	SER	0	-0.072	-0.034	26.922	-0.085	-0.085	0.000	0.000	0.000	0.000
319	A	351	TYR	0	-0.006	-0.048	29.051	0.191	0.191	0.000	0.000	0.000	0.000
320	A	352	PHE	0	-0.021	-0.006	25.607	0.205	0.205	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.016	-0.013	25.508	0.019	0.019	0.000	0.000	0.000	0.000
322	A	354	GLU	-1	-0.865	-0.887	26.953	-9.243	-9.243	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.050	-0.044	29.915	0.209	0.209	0.000	0.000	0.000	0.000
324	A	356	ILE	0	-0.019	-0.003	24.519	0.159	0.159	0.000	0.000	0.000	0.000
325	A	357	PRO	0	-0.030	-0.013	23.261	-0.177	-0.177	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.082	0.041	22.477	-0.300	-0.300	0.000	0.000	0.000	0.000
327	A	359	HIS	0	-0.062	-0.036	16.215	0.688	0.688	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.045	0.016	19.977	-0.387	-0.387	0.000	0.000	0.000	0.000
329	A	361	SER	0	-0.051	-0.035	16.380	-0.616	-0.616	0.000	0.000	0.000	0.000
330	A	362	LEU	0	0.007	0.004	17.856	0.675	0.675	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.009	0.001	12.524	-1.380	-1.380	0.000	0.000	0.000	0.000
332	A	364	GLY	0	0.008	0.001	15.174	1.157	1.157	0.000	0.000	0.000	0.000
333	A	365	MET	0	-0.046	-0.003	15.841	-0.996	-0.996	0.000	0.000	0.000	0.000
334	A	366	GLN	0	0.001	0.012	18.349	0.199	0.199	0.000	0.000	0.000	0.000
335	A	367	ASP	-1	-0.770	-0.874	18.993	-14.004	-14.004	0.000	0.000	0.000	0.000
336	A	368	GLU	-1	-0.891	-0.958	19.372	-15.564	-15.564	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.087	-0.059	22.577	0.468	0.468	0.000	0.000	0.000	0.000
338	A	370	ASN	0	-0.117	-0.065	24.419	0.459	0.459	0.000	0.000	0.000	0.000
339	A	371	GLY	0	0.032	0.019	25.361	0.403	0.403	0.000	0.000	0.000	0.000
340	A	372	TYR	0	-0.053	-0.016	21.207	0.303	0.303	0.000	0.000	0.000	0.000
341	A	373	ALA	0	0.046	0.027	25.301	0.019	0.019	0.000	0.000	0.000	0.000
342	A	374	SER	0	-0.031	-0.027	26.712	-0.357	-0.357	0.000	0.000	0.000	0.000
343	A	375	SER	0	-0.021	-0.017	26.620	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	376	HIS	0	-0.021	-0.034	28.369	0.120	0.120	0.000	0.000	0.000	0.000
345	A	377	SER	0	0.009	0.014	31.263	0.440	0.440	0.000	0.000	0.000	0.000
346	A	378	PRO	0	0.048	0.010	32.082	-0.254	-0.254	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.022	-0.001	31.721	0.008	0.008	0.000	0.000	0.000	0.000
348	A	380	TYR	0	-0.045	0.002	23.124	-0.393	-0.393	0.000	0.000	0.000	0.000
349	A	381	ARG	1	0.886	0.945	24.043	12.550	12.550	0.000	0.000	0.000	0.000
350	A	382	ILE	0	0.020	-0.004	19.803	-0.400	-0.400	0.000	0.000	0.000	0.000
351	A	383	ASN	0	0.009	0.007	17.132	0.931	0.931	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.718	-0.849	18.089	-14.027	-14.027	0.000	0.000	0.000	0.000
353	A	385	ASP	-1	-0.858	-0.933	15.022	-18.266	-18.266	0.000	0.000	0.000	0.000
354	A	386	VAL	0	-0.036	-0.028	13.536	-1.853	-1.853	0.000	0.000	0.000	0.000
355	A	387	LEU	0	-0.013	-0.011	13.263	-1.015	-1.015	0.000	0.000	0.000	0.000
356	A	388	PRO	0	0.017	-0.006	9.900	-0.580	-0.580	0.000	0.000	0.000	0.000
357	A	389	TYR	0	0.008	0.003	8.773	-2.039	-2.039	0.000	0.000	0.000	0.000
358	A	390	GLY	0	0.048	-0.007	9.476	-1.213	-1.213	0.000	0.000	0.000	0.000
359	A	391	ALA	0	0.003	0.015	11.023	0.280	0.280	0.000	0.000	0.000	0.000
360	A	392	ALA	0	-0.001	0.000	5.626	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	393	ILE	0	-0.009	-0.014	7.574	-0.684	-0.684	0.000	0.000	0.000	0.000
362	A	394	HIS	0	0.040	0.012	9.255	0.066	0.066	0.000	0.000	0.000	0.000
363	A	395	ALA	0	0.031	0.019	8.887	0.552	0.552	0.000	0.000	0.000	0.000
364	A	396	SER	0	-0.016	-0.010	5.719	1.151	1.151	0.000	0.000	0.000	0.000
365	A	397	MET	0	-0.026	0.008	7.607	-0.082	-0.082	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.024	0.016	11.004	0.917	0.917	0.000	0.000	0.000	0.000
367	A	399	VAL	0	0.006	-0.001	7.768	0.828	0.828	0.000	0.000	0.000	0.000
368	A	400	GLN	0	-0.020	-0.019	7.216	2.327	2.327	0.000	0.000	0.000	0.000
369	A	401	TYR	0	0.018	0.010	10.418	0.966	0.966	0.000	0.000	0.000	0.000
370	A	402	LEU	0	-0.015	-0.004	13.868	0.781	0.781	0.000	0.000	0.000	0.000
371	A	403	LYS	1	0.852	0.935	9.547	21.016	21.016	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.848	-0.901	13.281	-20.236	-20.236	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.809	0.917	15.227	13.509	13.509	0.000	0.000	0.000	0.000
374	A	406	ALA	0	-0.001	0.002	17.442	0.811	0.811	0.000	0.000	0.000	0.000
375	A	407	SER	0	-0.102	-0.051	16.322	0.445	0.445	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)