FMO DATABASE

FMODB ID: J3G39

Calculation Name: 1X9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1S6

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5782833.545399
FMO2-HF: Nuclear repulsion	5644951.96799
FMO2-HF: Total energy	-137881.577408
FMO2-MP2: Total energy	-138286.893403

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:41:LYS)

Summations of interaction energy for fragment #1(A:41: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.
-55.691	-51.892	0.34	-1.776	-2.363	-0.01

Interaction energy analysis for fragmet #1(A:41:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.939

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	43	LEU	0	-0.008	0.021	3.808	-1.149	0.612	-0.033	-0.865	-0.864	-0.001
4	A	44	GLU	-1	-0.898	-0.935	5.642	-26.207	-26.207	0.000	0.000	0.000	0.000
5	A	45	ILE	0	-0.039	-0.029	8.452	0.558	0.558	0.000	0.000	0.000	0.000
6	A	46	ASN	0	-0.013	-0.030	12.208	-0.501	-0.501	0.000	0.000	0.000	0.000
7	A	47	VAL	0	-0.020	-0.016	14.327	0.802	0.802	0.000	0.000	0.000	0.000
8	A	48	LYS	1	0.854	0.955	17.232	11.666	11.666	0.000	0.000	0.000	0.000
9	A	49	SER	0	-0.017	-0.031	19.051	-0.139	-0.139	0.000	0.000	0.000	0.000
10	A	50	ASP	-1	-0.829	-0.908	15.851	-14.546	-14.546	0.000	0.000	0.000	0.000
11	A	51	LYS	1	0.885	0.939	17.869	13.226	13.226	0.000	0.000	0.000	0.000
12	A	52	VAL	0	-0.001	0.008	20.320	0.111	0.111	0.000	0.000	0.000	0.000
13	A	53	PRO	0	0.020	0.025	23.078	0.007	0.007	0.000	0.000	0.000	0.000
14	A	54	GLN	0	0.006	-0.004	25.725	-0.346	-0.346	0.000	0.000	0.000	0.000
15	A	55	LYS	1	0.924	0.961	26.925	8.196	8.196	0.000	0.000	0.000	0.000
16	A	56	VAL	0	-0.016	0.004	24.371	0.029	0.029	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.940	0.981	20.253	12.042	12.042	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.860	-0.934	24.090	-9.993	-9.993	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.020	-0.006	26.814	0.043	0.043	0.000	0.000	0.000	0.000
20	A	60	ALA	0	0.022	0.010	22.995	0.054	0.054	0.000	0.000	0.000	0.000
21	A	61	GLN	0	-0.016	-0.017	19.907	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	62	GLN	0	-0.005	-0.005	24.227	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.009	0.008	27.099	0.230	0.230	0.000	0.000	0.000	0.000
24	A	64	PHE	0	-0.006	0.002	20.855	0.060	0.060	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.017	0.018	24.776	0.024	0.024	0.000	0.000	0.000	0.000
26	A	66	GLY	0	0.011	0.002	25.556	0.123	0.123	0.000	0.000	0.000	0.000
27	A	67	TYR	0	0.021	-0.017	27.141	0.243	0.243	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.032	0.019	24.064	0.079	0.079	0.000	0.000	0.000	0.000
29	A	69	LYS	1	0.884	0.963	25.994	9.222	9.222	0.000	0.000	0.000	0.000
30	A	70	ALA	0	-0.022	-0.029	28.514	0.192	0.192	0.000	0.000	0.000	0.000
31	A	71	LEU	0	0.065	0.026	26.695	0.236	0.236	0.000	0.000	0.000	0.000
32	A	72	ASP	-1	-0.721	-0.804	25.675	-10.594	-10.594	0.000	0.000	0.000	0.000
33	A	73	LYS	1	0.772	0.902	28.674	7.859	7.859	0.000	0.000	0.000	0.000
34	A	74	GLN	0	-0.014	-0.017	32.230	0.168	0.168	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.043	-0.022	28.799	0.266	0.266	0.000	0.000	0.000	0.000
36	A	76	ASN	0	-0.086	-0.025	30.700	0.022	0.022	0.000	0.000	0.000	0.000
37	A	77	ALA	0	0.029	0.024	26.793	-0.203	-0.203	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.927	0.954	27.168	9.940	9.940	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.014	-0.013	26.039	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	80	GLY	0	0.017	0.015	22.992	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.907	0.950	19.843	12.562	12.562	0.000	0.000	0.000	0.000
42	A	82	TYR	0	-0.019	-0.062	19.502	-0.319	-0.319	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.946	-0.975	15.024	-15.494	-15.494	0.000	0.000	0.000	0.000
44	A	84	LEU	0	-0.031	-0.025	17.836	0.132	0.132	0.000	0.000	0.000	0.000
45	A	85	GLY	0	0.039	0.030	13.989	-0.421	-0.421	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.898	-0.963	12.199	-16.679	-16.679	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.030	-0.027	14.802	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.006	0.009	15.516	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.865	0.919	17.367	13.266	13.266	0.000	0.000	0.000	0.000
50	A	90	ILE	0	0.001	0.002	19.250	-0.459	-0.459	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.011	0.003	19.196	0.074	0.074	0.000	0.000	0.000	0.000
52	A	92	LYS	1	0.879	0.946	23.639	8.762	8.762	0.000	0.000	0.000	0.000
53	A	93	PHE	0	0.026	0.000	24.547	-0.254	-0.254	0.000	0.000	0.000	0.000
54	A	94	ASN	0	-0.040	-0.034	26.463	-0.358	-0.358	0.000	0.000	0.000	0.000
55	A	95	GLY	0	0.000	-0.016	25.195	0.118	0.118	0.000	0.000	0.000	0.000
56	A	96	GLU	-1	-0.814	-0.883	26.042	-8.965	-8.965	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.894	-0.957	22.784	-11.601	-11.601	0.000	0.000	0.000	0.000
58	A	98	ASP	-1	-0.815	-0.874	24.737	-9.800	-9.800	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.022	-0.020	25.984	-0.367	-0.367	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.024	0.009	26.348	0.242	0.242	0.000	0.000	0.000	0.000
61	A	101	TYR	0	-0.027	-0.016	22.332	-0.426	-0.426	0.000	0.000	0.000	0.000
62	A	102	TYR	0	-0.023	-0.019	20.172	0.344	0.344	0.000	0.000	0.000	0.000
63	A	103	TYR	0	0.050	0.015	18.583	-0.588	-0.588	0.000	0.000	0.000	0.000
64	A	104	PRO	0	0.003	0.023	14.651	0.453	0.453	0.000	0.000	0.000	0.000
65	A	105	VAL	0	0.005	0.012	17.371	0.020	0.020	0.000	0.000	0.000	0.000
66	A	106	ILE	0	0.004	-0.005	12.786	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.850	0.925	17.000	11.665	11.665	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.881	-0.946	17.790	-12.869	-12.869	0.000	0.000	0.000	0.000
69	A	109	GLY	0	0.032	0.015	13.570	-0.394	-0.394	0.000	0.000	0.000	0.000
70	A	110	LYS	1	0.862	0.923	13.099	13.628	13.628	0.000	0.000	0.000	0.000
71	A	111	ILE	0	0.035	0.038	12.347	0.640	0.640	0.000	0.000	0.000	0.000
72	A	112	VAL	0	-0.048	-0.026	16.310	0.156	0.156	0.000	0.000	0.000	0.000
73	A	113	TYR	0	-0.041	-0.049	20.026	0.474	0.474	0.000	0.000	0.000	0.000
74	A	114	THR	0	-0.034	-0.034	19.921	-0.750	-0.750	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.038	-0.022	21.623	0.501	0.501	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.027	-0.021	23.076	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	117	LEU	0	-0.031	-0.006	25.077	0.335	0.335	0.000	0.000	0.000	0.000
78	A	118	SER	0	0.047	-0.015	27.315	-0.217	-0.217	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.027	0.013	30.079	0.145	0.145	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.797	0.909	33.428	7.625	7.625	0.000	0.000	0.000	0.000
81	A	121	ASN	0	0.051	0.012	35.824	0.145	0.145	0.000	0.000	0.000	0.000
82	A	122	LYS	1	1.005	1.001	38.569	6.485	6.485	0.000	0.000	0.000	0.000
83	A	123	ASP	-1	-0.934	-0.962	40.177	-6.808	-6.808	0.000	0.000	0.000	0.000
84	A	124	ASP	-1	-0.760	-0.904	36.100	-7.598	-7.598	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.045	-0.017	35.013	-0.156	-0.156	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.010	0.005	37.203	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.838	0.953	37.024	7.239	7.239	0.000	0.000	0.000	0.000
88	A	128	SER	0	0.028	0.009	33.993	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	129	LYS	1	0.965	0.968	26.186	10.112	10.112	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.880	-0.936	29.270	-9.594	-9.594	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.875	-0.934	32.281	-7.736	-7.736	0.000	0.000	0.000	0.000
92	A	132	MET	0	-0.082	-0.018	32.647	0.116	0.116	0.000	0.000	0.000	0.000
93	A	133	ASN	0	-0.098	-0.044	33.999	-0.218	-0.218	0.000	0.000	0.000	0.000
94	A	134	TYR	0	-0.013	-0.033	29.027	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	135	SER	0	-0.045	-0.005	32.237	0.081	0.081	0.000	0.000	0.000	0.000
96	A	136	VAL	0	0.009	-0.014	27.617	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.995	0.995	28.407	9.656	9.656	0.000	0.000	0.000	0.000
98	A	138	ILE	0	-0.049	0.001	24.556	-0.381	-0.381	0.000	0.000	0.000	0.000
99	A	139	SER	0	0.038	0.011	25.613	0.329	0.329	0.000	0.000	0.000	0.000
100	A	140	ASN	0	0.007	0.002	23.783	-0.309	-0.309	0.000	0.000	0.000	0.000
101	A	141	PHE	0	-0.007	-0.001	22.367	-0.328	-0.328	0.000	0.000	0.000	0.000
102	A	142	ILE	0	0.037	0.037	18.764	-0.423	-0.423	0.000	0.000	0.000	0.000
103	A	143	ALA	0	0.026	0.032	18.746	-0.660	-0.660	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.925	0.952	17.797	13.070	13.070	0.000	0.000	0.000	0.000
105	A	145	ASP	-1	-0.864	-0.939	17.826	-13.483	-13.483	0.000	0.000	0.000	0.000
106	A	146	LEU	0	0.008	-0.003	13.970	-0.891	-0.891	0.000	0.000	0.000	0.000
107	A	147	ASP	-1	-0.840	-0.937	13.203	-17.719	-17.719	0.000	0.000	0.000	0.000
108	A	148	GLN	0	-0.059	-0.034	13.343	-0.409	-0.409	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.051	-0.019	11.332	-0.695	-0.695	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.929	0.978	9.629	17.534	17.534	0.000	0.000	0.000	0.000
111	A	151	ASP	-1	-0.869	-0.948	6.509	-27.391	-27.391	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.831	0.933	5.488	17.284	17.284	0.000	0.000	0.000	0.000
113	A	153	ASN	0	0.004	-0.005	2.994	-5.906	-3.981	0.374	-0.905	-1.394	-0.009
114	A	154	SER	0	-0.044	-0.017	4.758	0.261	0.374	-0.001	-0.006	-0.105	0.000
115	A	155	ASN	0	0.037	0.022	7.346	0.918	0.918	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.013	0.014	9.863	0.750	0.750	0.000	0.000	0.000	0.000
117	A	157	THR	0	0.037	0.031	13.373	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	158	VAL	0	0.008	0.015	16.543	0.308	0.308	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.007	-0.008	18.919	0.369	0.369	0.000	0.000	0.000	0.000
120	A	160	THR	0	-0.016	-0.005	22.399	0.191	0.191	0.000	0.000	0.000	0.000
121	A	161	ASP	-1	-0.760	-0.872	25.947	-9.517	-9.517	0.000	0.000	0.000	0.000
122	A	162	GLU	-1	-0.897	-0.961	29.474	-8.593	-8.593	0.000	0.000	0.000	0.000
123	A	163	LYS	1	0.897	0.950	31.407	8.420	8.420	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.029	0.029	28.514	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	165	PHE	0	0.021	0.001	23.269	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	166	TYR	0	-0.011	-0.046	22.386	0.045	0.045	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.010	0.018	16.390	-0.292	-0.292	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.953	-0.988	17.145	-14.561	-14.561	0.000	0.000	0.000	0.000
129	A	169	GLU	-1	-0.755	-0.893	12.700	-20.005	-20.005	0.000	0.000	0.000	0.000
130	A	170	ASP	-1	-0.913	-0.949	13.075	-19.554	-19.554	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.025	-0.010	15.711	0.651	0.651	0.000	0.000	0.000	0.000
132	A	172	LYS	1	0.901	0.950	18.529	14.829	14.829	0.000	0.000	0.000	0.000
133	A	173	VAL	0	0.024	0.019	19.362	-0.482	-0.482	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.867	0.936	15.849	15.843	15.843	0.000	0.000	0.000	0.000
135	A	175	LEU	0	0.016	-0.003	22.099	-0.220	-0.220	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.054	-0.014	19.673	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.909	0.951	23.067	10.125	10.125	0.000	0.000	0.000	0.000
138	A	178	ALA	0	0.006	0.018	26.127	0.044	0.044	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.009	-0.011	29.519	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	180	PRO	0	-0.014	0.024	32.094	0.116	0.116	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.014	0.003	35.509	0.071	0.071	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.054	0.003	38.247	0.016	0.016	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.024	-0.018	38.057	0.046	0.046	0.000	0.000	0.000	0.000
144	A	184	ASN	0	0.015	0.013	35.490	0.020	0.020	0.000	0.000	0.000	0.000
145	A	185	ILE	0	-0.026	0.006	37.971	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.969	0.998	39.458	6.369	6.369	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.951	-0.963	38.248	-7.007	-7.007	0.000	0.000	0.000	0.000
148	A	188	LYS	1	0.878	0.926	37.939	7.006	7.006	0.000	0.000	0.000	0.000
149	A	189	GLU	-1	-0.895	-0.952	31.674	-9.057	-9.057	0.000	0.000	0.000	0.000
150	A	190	SER	0	0.008	0.012	31.468	0.042	0.042	0.000	0.000	0.000	0.000
151	A	191	ALA	0	0.009	0.002	31.276	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.815	0.925	26.342	9.654	9.654	0.000	0.000	0.000	0.000
153	A	193	THR	0	0.002	-0.009	25.709	-0.390	-0.390	0.000	0.000	0.000	0.000
154	A	194	VAL	0	0.001	0.009	20.971	0.281	0.281	0.000	0.000	0.000	0.000
155	A	195	SER	0	0.024	0.018	24.249	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	196	PRO	0	0.022	-0.009	24.679	-0.398	-0.398	0.000	0.000	0.000	0.000
157	A	197	GLN	0	0.055	0.026	24.950	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	198	LEU	0	0.031	0.037	21.577	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.931	0.953	20.135	12.220	12.220	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.031	0.007	20.542	-0.284	-0.284	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-1.009	-1.010	22.076	-10.884	-10.884	0.000	0.000	0.000	0.000
162	A	202	LEU	0	0.035	-0.003	17.408	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.863	0.942	17.768	12.092	12.092	0.000	0.000	0.000	0.000
164	A	204	THR	0	-0.029	-0.009	13.676	-0.267	-0.267	0.000	0.000	0.000	0.000
165	A	205	THR	0	-0.049	-0.039	9.305	0.608	0.608	0.000	0.000	0.000	0.000
166	A	206	VAL	0	0.024	0.029	11.897	0.286	0.286	0.000	0.000	0.000	0.000
167	A	207	THR	0	0.002	-0.012	7.054	-1.090	-1.090	0.000	0.000	0.000	0.000
168	A	208	PRO	0	0.005	-0.010	9.767	0.655	0.655	0.000	0.000	0.000	0.000
169	A	209	THR	0	0.033	-0.001	7.216	1.495	1.495	0.000	0.000	0.000	0.000
170	A	210	LYS	1	0.892	0.984	9.182	20.609	20.609	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.024	-0.003	10.263	1.191	1.191	0.000	0.000	0.000	0.000
172	A	223	GLN	0	0.020	-0.017	35.719	0.046	0.046	0.000	0.000	0.000	0.000
173	A	224	TYR	0	-0.088	-0.048	37.707	0.134	0.134	0.000	0.000	0.000	0.000
174	A	225	GLU	-1	-0.890	-0.970	36.764	-7.562	-7.562	0.000	0.000	0.000	0.000
175	A	226	ASN	0	-0.036	0.005	39.205	0.148	0.148	0.000	0.000	0.000	0.000
176	A	227	THR	0	0.024	0.017	38.165	0.005	0.005	0.000	0.000	0.000	0.000
177	A	228	LEU	0	0.007	0.007	41.602	0.130	0.130	0.000	0.000	0.000	0.000
178	A	229	LYS	1	0.951	0.973	42.350	6.609	6.609	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.008	0.009	42.832	-0.135	-0.135	0.000	0.000	0.000	0.000
180	A	231	PHE	0	-0.015	-0.006	37.563	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	232	LYS	1	0.951	0.966	37.830	7.429	7.429	0.000	0.000	0.000	0.000
182	A	233	ILE	0	0.007	0.023	33.408	0.127	0.127	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.917	0.951	36.682	6.838	6.838	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.826	-0.898	37.213	-7.150	-7.150	0.000	0.000	0.000	0.000
185	A	236	GLN	0	-0.038	-0.043	29.590	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	237	GLN	0	-0.040	-0.028	35.311	0.061	0.061	0.000	0.000	0.000	0.000
187	A	238	PHE	0	-0.028	-0.044	32.392	-0.232	-0.232	0.000	0.000	0.000	0.000
188	A	239	ASP	-1	-0.896	-0.951	34.014	-8.085	-8.085	0.000	0.000	0.000	0.000
189	A	240	ASN	0	0.062	0.042	36.644	0.237	0.237	0.000	0.000	0.000	0.000
190	A	241	SER	0	-0.043	-0.008	38.688	-0.126	-0.126	0.000	0.000	0.000	0.000
191	A	242	TRP	0	0.022	-0.013	40.981	0.082	0.082	0.000	0.000	0.000	0.000
192	A	243	CYS	0	-0.001	0.033	39.400	0.024	0.024	0.000	0.000	0.000	0.000
193	A	244	ALA	0	0.036	0.009	40.890	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	245	GLY	0	0.057	0.028	44.281	0.070	0.070	0.000	0.000	0.000	0.000
195	A	246	PHE	0	0.035	-0.003	38.877	0.044	0.044	0.000	0.000	0.000	0.000
196	A	247	SER	0	-0.037	-0.021	41.352	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	248	MET	0	0.011	-0.005	42.458	0.088	0.088	0.000	0.000	0.000	0.000
198	A	249	ALA	0	0.026	0.040	43.804	0.096	0.096	0.000	0.000	0.000	0.000
199	A	250	ALA	0	-0.014	-0.002	41.111	0.047	0.047	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.015	-0.008	43.068	0.045	0.045	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.028	-0.011	45.327	0.096	0.096	0.000	0.000	0.000	0.000
202	A	253	ASN	0	0.007	-0.010	44.389	0.193	0.193	0.000	0.000	0.000	0.000
203	A	254	ALA	0	-0.022	0.007	43.966	0.018	0.018	0.000	0.000	0.000	0.000
204	A	255	THR	0	-0.066	-0.040	45.903	0.107	0.107	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.839	0.923	49.242	5.695	5.695	0.000	0.000	0.000	0.000
206	A	257	ASN	0	-0.076	-0.029	47.910	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	258	THR	0	0.017	0.015	48.155	0.047	0.047	0.000	0.000	0.000	0.000
208	A	259	ASP	-1	-0.981	-1.006	44.932	-6.585	-6.585	0.000	0.000	0.000	0.000
209	A	260	THR	0	0.037	0.013	46.343	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	261	TYR	0	-0.116	-0.074	47.364	0.045	0.045	0.000	0.000	0.000	0.000
211	A	262	ASN	0	0.002	-0.020	44.088	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.040	0.001	42.542	0.154	0.154	0.000	0.000	0.000	0.000
213	A	264	HIS	1	0.836	0.909	44.479	6.480	6.480	0.000	0.000	0.000	0.000
214	A	265	ASP	-1	-0.802	-0.897	45.966	-6.109	-6.109	0.000	0.000	0.000	0.000
215	A	266	ILE	0	-0.045	-0.007	46.997	0.138	0.138	0.000	0.000	0.000	0.000
216	A	267	MET	0	-0.014	-0.015	45.977	0.135	0.135	0.000	0.000	0.000	0.000
217	A	268	ARG	1	0.739	0.854	49.184	5.965	5.965	0.000	0.000	0.000	0.000
218	A	269	THR	0	-0.026	-0.018	51.510	0.146	0.146	0.000	0.000	0.000	0.000
219	A	270	LEU	0	-0.063	-0.024	50.357	0.100	0.100	0.000	0.000	0.000	0.000
220	A	271	TYR	0	-0.048	-0.028	50.073	0.115	0.115	0.000	0.000	0.000	0.000
221	A	272	PRO	0	0.020	0.004	53.741	-0.091	-0.091	0.000	0.000	0.000	0.000
222	A	273	GLU	-1	-0.941	-0.972	56.070	-5.080	-5.080	0.000	0.000	0.000	0.000
223	A	274	VAL	0	-0.020	0.015	50.603	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.055	0.027	51.085	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	276	GLU	-1	-0.790	-0.901	47.623	-6.365	-6.365	0.000	0.000	0.000	0.000
226	A	277	GLN	0	-0.040	-0.013	45.219	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	278	ASP	-1	-0.888	-0.946	45.852	-6.310	-6.310	0.000	0.000	0.000	0.000
228	A	279	LEU	0	-0.015	0.002	46.892	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	280	PRO	0	-0.005	0.001	41.834	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	281	ASN	0	0.026	-0.011	42.839	-0.259	-0.259	0.000	0.000	0.000	0.000
231	A	282	CYS	0	-0.040	0.011	44.691	0.071	0.071	0.000	0.000	0.000	0.000
232	A	283	ALA	0	0.041	0.028	45.808	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	284	THR	0	0.008	0.013	46.581	0.081	0.081	0.000	0.000	0.000	0.000
234	A	285	PHE	0	0.036	-0.001	48.118	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	286	PRO	0	0.047	0.008	49.787	0.061	0.061	0.000	0.000	0.000	0.000
236	A	287	ASN	0	0.022	0.002	51.989	0.035	0.035	0.000	0.000	0.000	0.000
237	A	288	GLN	0	0.115	0.058	51.965	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.063	-0.014	47.664	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	290	ILE	0	0.010	0.004	52.093	0.012	0.012	0.000	0.000	0.000	0.000
240	A	291	GLU	-1	-0.975	-0.979	55.126	-5.111	-5.111	0.000	0.000	0.000	0.000
241	A	292	TYR	0	0.031	0.004	51.100	0.045	0.045	0.000	0.000	0.000	0.000
242	A	293	GLY	0	0.037	0.021	53.982	0.014	0.014	0.000	0.000	0.000	0.000
243	A	294	LYS	1	1.028	1.031	54.644	4.874	4.874	0.000	0.000	0.000	0.000
244	A	295	SER	0	-0.094	-0.054	56.646	0.041	0.041	0.000	0.000	0.000	0.000
245	A	296	GLN	0	-0.011	0.025	53.372	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	297	GLY	0	-0.009	0.006	55.987	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	298	ARG	1	0.825	0.906	52.149	5.570	5.570	0.000	0.000	0.000	0.000
248	A	299	ASP	-1	-0.773	-0.863	56.356	-5.079	-5.079	0.000	0.000	0.000	0.000
249	A	300	ILE	0	-0.086	-0.021	52.051	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	301	HIS	0	-0.042	-0.030	54.161	0.041	0.041	0.000	0.000	0.000	0.000
251	A	302	TYR	0	-0.016	-0.038	49.749	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	303	GLN	0	-0.034	-0.022	50.431	0.171	0.171	0.000	0.000	0.000	0.000
253	A	304	GLU	-1	-0.955	-0.990	50.360	-5.732	-5.732	0.000	0.000	0.000	0.000
254	A	305	GLY	0	0.016	0.009	47.732	0.020	0.020	0.000	0.000	0.000	0.000
255	A	306	VAL	0	-0.034	-0.013	42.649	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	307	PRO	0	-0.004	0.017	44.711	0.091	0.091	0.000	0.000	0.000	0.000
257	A	308	SER	0	0.044	0.014	45.231	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	309	TYR	0	0.066	0.025	40.690	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	310	ASN	0	0.009	-0.015	44.655	-0.078	-0.078	0.000	0.000	0.000	0.000
260	A	311	GLN	0	0.024	0.030	47.849	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.032	0.014	42.805	0.037	0.037	0.000	0.000	0.000	0.000
262	A	313	ASP	-1	-0.745	-0.827	45.409	-6.350	-6.350	0.000	0.000	0.000	0.000
263	A	314	GLN	0	-0.027	-0.021	46.456	0.103	0.103	0.000	0.000	0.000	0.000
264	A	315	LEU	0	0.058	0.030	48.603	0.024	0.024	0.000	0.000	0.000	0.000
265	A	316	THR	0	-0.029	-0.027	43.868	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	317	LYS	1	0.749	0.863	46.782	6.142	6.142	0.000	0.000	0.000	0.000
267	A	318	ASP	-1	-0.925	-0.937	49.185	-5.496	-5.496	0.000	0.000	0.000	0.000
268	A	319	ASN	0	-0.119	-0.066	48.238	0.109	0.109	0.000	0.000	0.000	0.000
269	A	320	VAL	0	0.013	0.010	49.669	0.039	0.039	0.000	0.000	0.000	0.000
270	A	321	GLY	0	-0.014	-0.009	46.769	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	322	ILE	0	0.027	0.007	45.021	0.104	0.104	0.000	0.000	0.000	0.000
272	A	323	MET	0	-0.022	-0.010	43.903	-0.180	-0.180	0.000	0.000	0.000	0.000
273	A	324	ILE	0	-0.008	-0.003	39.511	0.114	0.114	0.000	0.000	0.000	0.000
274	A	325	LEU	0	-0.020	-0.003	42.961	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	326	ALA	0	0.049	0.006	39.991	0.013	0.013	0.000	0.000	0.000	0.000
276	A	327	GLN	0	-0.008	-0.007	41.702	0.056	0.056	0.000	0.000	0.000	0.000
277	A	328	SER	0	0.019	0.008	38.765	-0.115	-0.115	0.000	0.000	0.000	0.000
278	A	329	VAL	0	-0.011	-0.003	38.903	0.204	0.204	0.000	0.000	0.000	0.000
279	A	330	SER	0	-0.015	-0.006	38.927	0.015	0.015	0.000	0.000	0.000	0.000
280	A	331	GLN	0	-0.043	-0.011	40.884	0.058	0.058	0.000	0.000	0.000	0.000
281	A	332	ASN	0	0.037	0.014	44.345	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	333	PRO	0	-0.033	-0.048	45.545	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	334	ASN	0	-0.031	0.001	47.458	0.006	0.006	0.000	0.000	0.000	0.000
284	A	335	ASP	-1	-0.909	-0.971	49.359	-5.742	-5.742	0.000	0.000	0.000	0.000
285	A	336	PRO	0	0.002	0.000	48.630	-0.094	-0.094	0.000	0.000	0.000	0.000
286	A	337	HIS	0	0.028	0.047	45.571	0.151	0.151	0.000	0.000	0.000	0.000
287	A	338	LEU	0	-0.050	-0.025	44.121	-0.124	-0.124	0.000	0.000	0.000	0.000
288	A	339	GLY	0	-0.022	-0.012	41.781	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	340	HIS	0	-0.006	-0.035	35.724	0.001	0.001	0.000	0.000	0.000	0.000
290	A	341	ALA	0	-0.010	-0.007	40.306	0.133	0.133	0.000	0.000	0.000	0.000
291	A	342	LEU	0	0.000	-0.001	35.849	-0.194	-0.194	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.029	0.022	39.145	0.219	0.219	0.000	0.000	0.000	0.000
293	A	344	VAL	0	0.022	0.019	39.213	-0.232	-0.232	0.000	0.000	0.000	0.000
294	A	345	VAL	0	-0.038	-0.029	37.777	0.079	0.079	0.000	0.000	0.000	0.000
295	A	346	GLY	0	0.059	0.015	40.159	0.095	0.095	0.000	0.000	0.000	0.000
296	A	347	ASN	0	-0.039	-0.012	39.538	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	348	ALA	0	-0.015	-0.018	36.406	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	349	LYS	1	0.959	0.990	38.067	6.858	6.858	0.000	0.000	0.000	0.000
299	A	350	ILE	0	-0.029	-0.006	31.362	-0.079	-0.079	0.000	0.000	0.000	0.000
300	A	351	ASN	0	-0.055	-0.037	30.132	0.083	0.083	0.000	0.000	0.000	0.000
301	A	352	ASP	-1	-0.919	-0.961	34.581	-6.984	-6.984	0.000	0.000	0.000	0.000
302	A	353	GLN	0	0.005	0.009	34.767	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	354	GLU	-1	-0.934	-0.976	37.449	-6.722	-6.722	0.000	0.000	0.000	0.000
304	A	355	LYS	1	0.851	0.934	33.364	8.081	8.081	0.000	0.000	0.000	0.000
305	A	356	LEU	0	0.042	0.017	36.866	0.177	0.177	0.000	0.000	0.000	0.000
306	A	357	ILE	0	-0.022	-0.011	34.828	-0.256	-0.256	0.000	0.000	0.000	0.000
307	A	358	TYR	0	-0.018	-0.023	33.297	0.159	0.159	0.000	0.000	0.000	0.000
308	A	359	TRP	0	-0.013	-0.016	33.930	-0.105	-0.105	0.000	0.000	0.000	0.000
309	A	360	ASN	0	0.064	0.039	32.862	0.274	0.274	0.000	0.000	0.000	0.000
310	A	361	PRO	0	0.027	0.021	34.034	-0.211	-0.211	0.000	0.000	0.000	0.000
311	A	362	TRP	0	0.056	0.028	31.471	-0.158	-0.158	0.000	0.000	0.000	0.000
312	A	363	ASP	-1	-0.919	-0.949	29.821	-9.737	-9.737	0.000	0.000	0.000	0.000
313	A	364	THR	0	0.020	0.009	28.230	0.171	0.171	0.000	0.000	0.000	0.000
314	A	365	GLU	-1	-0.878	-0.940	26.336	-10.310	-10.310	0.000	0.000	0.000	0.000
315	A	366	LEU	0	0.000	0.006	30.558	0.120	0.120	0.000	0.000	0.000	0.000
316	A	367	SER	0	-0.028	-0.013	30.178	-0.397	-0.397	0.000	0.000	0.000	0.000
317	A	368	ILE	0	-0.015	-0.003	30.788	0.295	0.295	0.000	0.000	0.000	0.000
318	A	369	GLN	0	0.011	-0.013	31.219	-0.464	-0.464	0.000	0.000	0.000	0.000
319	A	370	ASP	-1	-0.815	-0.909	33.371	-8.115	-8.115	0.000	0.000	0.000	0.000
320	A	371	ALA	0	0.002	-0.016	35.705	0.042	0.042	0.000	0.000	0.000	0.000
321	A	372	ASP	-1	-0.849	-0.904	38.956	-7.176	-7.176	0.000	0.000	0.000	0.000
322	A	373	SER	0	-0.053	-0.003	36.494	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	374	SER	0	-0.009	-0.012	38.442	0.042	0.042	0.000	0.000	0.000	0.000
324	A	375	LEU	0	0.017	0.014	35.694	0.117	0.117	0.000	0.000	0.000	0.000
325	A	376	LEU	0	-0.019	-0.003	34.572	-0.174	-0.174	0.000	0.000	0.000	0.000
326	A	377	HIS	1	0.802	0.865	28.090	9.381	9.381	0.000	0.000	0.000	0.000
327	A	378	LEU	0	-0.043	-0.025	30.651	-0.203	-0.203	0.000	0.000	0.000	0.000
328	A	379	SER	0	0.036	0.009	28.747	-0.107	-0.107	0.000	0.000	0.000	0.000
329	A	380	PHE	0	-0.056	-0.040	28.960	0.291	0.291	0.000	0.000	0.000	0.000
330	A	381	ASN	0	0.027	0.012	29.000	0.081	0.081	0.000	0.000	0.000	0.000
331	A	382	ARG	1	0.853	0.952	30.284	8.570	8.570	0.000	0.000	0.000	0.000
332	A	383	ASP	-1	-0.767	-0.869	33.100	-8.603	-8.603	0.000	0.000	0.000	0.000
333	A	384	TYR	0	-0.031	-0.022	35.373	0.197	0.197	0.000	0.000	0.000	0.000
334	A	385	ASN	0	0.032	0.004	38.126	-0.157	-0.157	0.000	0.000	0.000	0.000
335	A	386	TRP	0	-0.027	-0.022	40.060	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	387	TYR	0	-0.017	-0.012	42.309	0.034	0.034	0.000	0.000	0.000	0.000
337	A	388	GLY	0	0.090	0.050	45.831	0.154	0.154	0.000	0.000	0.000	0.000
338	A	389	SER	0	-0.030	-0.012	46.038	-0.215	-0.215	0.000	0.000	0.000	0.000
339	A	390	MET	0	-0.050	0.002	47.664	0.170	0.170	0.000	0.000	0.000	0.000
340	A	391	ILE	0	0.002	0.004	48.769	-0.128	-0.128	0.000	0.000	0.000	0.000
341	A	392	GLY	0	0.018	-0.017	50.539	0.116	0.116	0.000	0.000	0.000	0.000
342	A	393	TYR	0	0.042	0.024	52.435	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	394	LEU	0	-0.012	-0.009	54.986	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	395	GLU	-1	-0.887	-0.939	57.593	-4.957	-4.957	0.000	0.000	0.000	0.000
345	A	396	VAL	0	0.013	0.001	60.723	0.016	0.016	0.000	0.000	0.000	0.000
346	A	397	PRO	0	-0.057	-0.020	63.853	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:LYS)