FMO DATABASE

FMODB ID: LJ4J9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5793355.783026
FMO2-HF: Nuclear repulsion	5655471.347684
FMO2-HF: Total energy	-137884.435342
FMO2-MP2: Total energy	-138289.73077

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.
-58.002	-53.658	2.442	-2.899	-3.887	-0.019

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 : 0.943 / q_NPA : 0.971

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	-0.022	0.018	3.877	-1.131	0.710	-0.019	-0.984	-0.837	0.003
4	A	44	GLU	-1	-0.903	-0.943	6.284	-27.067	-27.067	0.000	0.000	0.000	0.000
5	A	45	ILE	0	-0.031	-0.028	8.820	0.770	0.770	0.000	0.000	0.000	0.000
6	A	46	ASN	0	-0.010	-0.018	12.643	-0.678	-0.678	0.000	0.000	0.000	0.000
7	A	47	VAL	0	-0.035	-0.028	14.611	0.816	0.816	0.000	0.000	0.000	0.000
8	A	48	LYS	1	0.812	0.902	17.478	11.360	11.360	0.000	0.000	0.000	0.000
9	A	49	SER	0	0.003	-0.005	18.518	0.231	0.231	0.000	0.000	0.000	0.000
10	A	50	ASP	-1	-0.713	-0.840	15.306	-14.195	-14.195	0.000	0.000	0.000	0.000
11	A	51	LYS	1	0.782	0.877	16.812	13.638	13.638	0.000	0.000	0.000	0.000
12	A	52	VAL	0	0.004	0.000	19.412	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	53	PRO	0	0.027	0.040	22.147	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	54	GLN	0	-0.025	-0.031	24.631	-0.418	-0.418	0.000	0.000	0.000	0.000
15	A	55	LYS	1	0.857	0.915	25.987	8.296	8.296	0.000	0.000	0.000	0.000
16	A	56	VAL	0	0.025	0.014	23.612	0.096	0.096	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.901	0.970	20.119	11.834	11.834	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.824	-0.911	23.333	-10.353	-10.353	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.010	0.002	26.054	0.133	0.133	0.000	0.000	0.000	0.000
20	A	60	ALA	0	0.031	0.016	22.503	0.070	0.070	0.000	0.000	0.000	0.000
21	A	61	GLN	0	-0.018	-0.012	19.658	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	62	GLN	0	-0.021	-0.022	23.742	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	63	GLN	0	0.008	0.025	26.219	0.308	0.308	0.000	0.000	0.000	0.000
24	A	64	PHE	0	0.013	0.006	21.188	0.105	0.105	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.021	0.020	24.477	0.047	0.047	0.000	0.000	0.000	0.000
26	A	66	GLY	0	0.011	0.011	25.466	0.152	0.152	0.000	0.000	0.000	0.000
27	A	67	TYR	0	0.005	-0.022	26.926	0.212	0.212	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.032	0.016	24.137	0.082	0.082	0.000	0.000	0.000	0.000
29	A	69	LYS	1	0.822	0.921	26.099	9.388	9.388	0.000	0.000	0.000	0.000
30	A	70	ALA	0	0.013	0.008	28.930	0.209	0.209	0.000	0.000	0.000	0.000
31	A	71	LEU	0	0.043	0.017	26.306	0.210	0.210	0.000	0.000	0.000	0.000
32	A	72	ASP	-1	-0.721	-0.800	26.324	-10.684	-10.684	0.000	0.000	0.000	0.000
33	A	73	LYS	1	0.786	0.887	29.027	7.798	7.798	0.000	0.000	0.000	0.000
34	A	74	GLN	0	0.002	0.009	32.238	0.225	0.225	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.032	-0.048	28.814	0.285	0.285	0.000	0.000	0.000	0.000
36	A	76	ASN	0	-0.098	-0.041	30.866	0.008	0.008	0.000	0.000	0.000	0.000
37	A	77	ALA	0	0.022	0.024	27.044	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.936	0.963	27.815	10.156	10.156	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.015	-0.017	26.618	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	80	GLY	0	0.007	0.001	23.173	0.019	0.019	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.903	0.950	19.974	13.089	13.089	0.000	0.000	0.000	0.000
42	A	82	TYR	0	-0.013	-0.035	19.799	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.912	-0.963	15.570	-15.813	-15.813	0.000	0.000	0.000	0.000
44	A	84	LEU	0	-0.048	-0.025	17.186	0.274	0.274	0.000	0.000	0.000	0.000
45	A	85	GLY	0	0.060	0.033	13.167	-0.519	-0.519	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.833	-0.905	11.309	-17.710	-17.710	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.013	-0.005	13.722	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.009	-0.001	15.098	-0.221	-0.221	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.828	0.903	16.956	14.148	14.148	0.000	0.000	0.000	0.000
50	A	90	ILE	0	0.002	0.008	19.207	-0.498	-0.498	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.008	-0.020	19.334	0.117	0.117	0.000	0.000	0.000	0.000
52	A	92	LYS	1	0.828	0.925	23.840	8.956	8.956	0.000	0.000	0.000	0.000
53	A	93	PHE	0	0.053	0.012	24.307	-0.224	-0.224	0.000	0.000	0.000	0.000
54	A	94	ASN	0	0.012	-0.002	26.455	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	95	GLY	0	0.004	-0.004	25.612	0.094	0.094	0.000	0.000	0.000	0.000
56	A	96	GLU	-1	-0.827	-0.879	26.290	-9.211	-9.211	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.811	-0.898	22.644	-11.841	-11.841	0.000	0.000	0.000	0.000
58	A	98	ASP	-1	-0.797	-0.870	24.610	-9.888	-9.888	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.051	-0.043	25.796	-0.342	-0.342	0.000	0.000	0.000	0.000
60	A	100	SER	0	0.012	0.025	26.314	0.228	0.228	0.000	0.000	0.000	0.000
61	A	101	TYR	0	-0.023	-0.015	21.624	-0.459	-0.459	0.000	0.000	0.000	0.000
62	A	102	TYR	0	-0.042	-0.043	19.711	0.373	0.373	0.000	0.000	0.000	0.000
63	A	103	TYR	0	0.016	-0.006	17.825	-0.676	-0.676	0.000	0.000	0.000	0.000
64	A	104	PRO	0	0.000	0.012	13.825	0.529	0.529	0.000	0.000	0.000	0.000
65	A	105	VAL	0	-0.011	0.000	16.785	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	106	ILE	0	0.002	0.006	12.814	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.826	0.883	16.982	12.020	12.020	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.879	-0.943	17.725	-13.098	-13.098	0.000	0.000	0.000	0.000
69	A	109	GLY	0	0.044	0.034	13.571	-0.349	-0.349	0.000	0.000	0.000	0.000
70	A	110	LYS	1	0.904	0.952	13.229	13.522	13.522	0.000	0.000	0.000	0.000
71	A	111	ILE	0	0.019	0.015	12.376	0.595	0.595	0.000	0.000	0.000	0.000
72	A	112	VAL	0	-0.063	-0.030	16.471	0.221	0.221	0.000	0.000	0.000	0.000
73	A	113	TYR	0	-0.044	-0.057	20.247	0.496	0.496	0.000	0.000	0.000	0.000
74	A	114	THR	0	-0.033	-0.026	19.815	-0.815	-0.815	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.037	-0.008	21.226	0.522	0.522	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.024	-0.023	22.401	-0.303	-0.303	0.000	0.000	0.000	0.000
77	A	117	LEU	0	-0.021	-0.001	24.575	0.325	0.325	0.000	0.000	0.000	0.000
78	A	118	SER	0	0.051	-0.001	26.634	-0.250	-0.250	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.001	0.003	29.468	0.156	0.156	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.767	0.882	32.823	7.865	7.865	0.000	0.000	0.000	0.000
81	A	121	ASN	0	0.035	0.024	35.079	0.175	0.175	0.000	0.000	0.000	0.000
82	A	122	LYS	1	0.959	0.977	38.090	6.553	6.553	0.000	0.000	0.000	0.000
83	A	123	ASP	-1	-0.824	-0.898	40.144	-6.963	-6.963	0.000	0.000	0.000	0.000
84	A	124	ASP	-1	-0.756	-0.872	35.558	-7.603	-7.603	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.002	-0.003	34.446	-0.156	-0.156	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.088	-0.032	36.682	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.772	0.880	36.239	7.350	7.350	0.000	0.000	0.000	0.000
88	A	128	SER	0	0.015	-0.027	33.215	-0.283	-0.283	0.000	0.000	0.000	0.000
89	A	129	LYS	1	0.911	0.950	24.964	10.568	10.568	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.826	-0.900	28.069	-9.888	-9.888	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.850	-0.889	31.285	-7.785	-7.785	0.000	0.000	0.000	0.000
92	A	132	MET	0	-0.071	-0.022	31.602	0.073	0.073	0.000	0.000	0.000	0.000
93	A	133	ASN	0	-0.093	-0.042	33.141	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	134	TYR	0	-0.007	-0.038	28.341	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	135	SER	0	0.001	0.008	31.672	0.058	0.058	0.000	0.000	0.000	0.000
96	A	136	VAL	0	0.000	-0.001	27.065	-0.323	-0.323	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.884	0.947	27.903	9.913	9.913	0.000	0.000	0.000	0.000
98	A	138	ILE	0	-0.018	0.003	24.384	-0.403	-0.403	0.000	0.000	0.000	0.000
99	A	139	SER	0	0.054	0.022	25.481	0.427	0.427	0.000	0.000	0.000	0.000
100	A	140	ASN	0	-0.009	-0.019	23.656	-0.322	-0.322	0.000	0.000	0.000	0.000
101	A	141	PHE	0	0.011	0.011	22.212	-0.389	-0.389	0.000	0.000	0.000	0.000
102	A	142	ILE	0	0.026	0.023	18.478	-0.407	-0.407	0.000	0.000	0.000	0.000
103	A	143	ALA	0	0.025	0.033	18.377	-0.744	-0.744	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.872	0.917	17.591	14.089	14.089	0.000	0.000	0.000	0.000
105	A	145	ASP	-1	-0.853	-0.938	17.694	-13.890	-13.890	0.000	0.000	0.000	0.000
106	A	146	LEU	0	0.014	0.007	13.897	-0.926	-0.926	0.000	0.000	0.000	0.000
107	A	147	ASP	-1	-0.766	-0.874	13.259	-18.402	-18.402	0.000	0.000	0.000	0.000
108	A	148	GLN	0	-0.065	-0.042	13.493	-0.452	-0.452	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.028	-0.011	11.436	-0.342	-0.342	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.820	0.917	9.568	18.122	18.122	0.000	0.000	0.000	0.000
111	A	151	ASP	-1	-0.833	-0.915	6.473	-29.265	-29.265	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.748	0.866	5.762	19.362	19.362	0.000	0.000	0.000	0.000
113	A	153	ASN	0	-0.022	-0.019	2.595	-11.657	-9.269	2.462	-1.906	-2.945	-0.022
114	A	154	SER	0	-0.047	-0.043	4.816	0.454	0.569	-0.001	-0.009	-0.105	0.000
115	A	155	ASN	0	0.024	0.020	7.346	0.522	0.522	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.020	0.010	9.949	0.768	0.768	0.000	0.000	0.000	0.000
117	A	157	THR	0	0.005	-0.007	13.538	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	158	VAL	0	0.006	0.016	16.487	0.414	0.414	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.020	-0.015	18.826	0.340	0.340	0.000	0.000	0.000	0.000
120	A	160	THR	0	-0.022	-0.022	22.400	0.211	0.211	0.000	0.000	0.000	0.000
121	A	161	ASP	-1	-0.730	-0.859	26.052	-9.781	-9.781	0.000	0.000	0.000	0.000
122	A	162	GLU	-1	-0.838	-0.918	29.518	-8.800	-8.800	0.000	0.000	0.000	0.000
123	A	163	LYS	1	0.806	0.898	31.557	8.634	8.634	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.024	0.030	28.578	0.018	0.018	0.000	0.000	0.000	0.000
125	A	165	PHE	0	0.021	0.012	23.570	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	166	TYR	0	-0.019	-0.040	22.453	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.008	0.008	16.490	-0.318	-0.318	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.792	-0.887	17.581	-13.937	-13.937	0.000	0.000	0.000	0.000
129	A	169	GLU	-1	-0.717	-0.828	11.903	-21.352	-21.352	0.000	0.000	0.000	0.000
130	A	170	ASP	-1	-0.871	-0.923	12.904	-20.293	-20.293	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.019	-0.005	15.481	0.593	0.593	0.000	0.000	0.000	0.000
132	A	172	LYS	1	0.910	0.963	18.511	15.963	15.963	0.000	0.000	0.000	0.000
133	A	173	VAL	0	0.028	0.010	19.351	-0.505	-0.505	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.839	0.913	14.963	16.791	16.791	0.000	0.000	0.000	0.000
135	A	175	LEU	0	0.023	-0.002	22.075	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.069	-0.018	19.832	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.856	0.908	23.112	10.285	10.285	0.000	0.000	0.000	0.000
138	A	178	ALA	0	0.031	0.027	26.201	0.063	0.063	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.005	-0.002	29.665	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.002	0.033	32.243	0.132	0.132	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.013	0.004	35.617	0.080	0.080	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.063	0.019	38.490	0.011	0.011	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.039	-0.022	37.767	0.021	0.021	0.000	0.000	0.000	0.000
144	A	184	ASN	0	-0.055	-0.051	34.997	0.115	0.115	0.000	0.000	0.000	0.000
145	A	185	ILE	0	0.009	0.035	38.026	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.985	1.009	39.300	6.550	6.550	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.867	-0.923	38.877	-6.952	-6.952	0.000	0.000	0.000	0.000
148	A	188	LYS	1	0.830	0.903	38.223	6.986	6.986	0.000	0.000	0.000	0.000
149	A	189	GLU	-1	-0.813	-0.889	31.940	-9.129	-9.129	0.000	0.000	0.000	0.000
150	A	190	SER	0	-0.018	-0.006	31.297	0.038	0.038	0.000	0.000	0.000	0.000
151	A	191	ALA	0	0.012	-0.003	31.085	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.801	0.889	26.010	9.704	9.704	0.000	0.000	0.000	0.000
153	A	193	THR	0	-0.038	-0.018	25.449	-0.389	-0.389	0.000	0.000	0.000	0.000
154	A	194	VAL	0	-0.019	-0.008	21.188	0.333	0.333	0.000	0.000	0.000	0.000
155	A	195	SER	0	0.021	0.017	24.392	-0.158	-0.158	0.000	0.000	0.000	0.000
156	A	196	PRO	0	0.021	-0.003	24.725	-0.390	-0.390	0.000	0.000	0.000	0.000
157	A	197	GLN	0	0.000	0.008	24.960	-0.142	-0.142	0.000	0.000	0.000	0.000
158	A	198	LEU	0	0.026	0.015	21.731	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.870	0.926	19.720	13.025	13.025	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.025	0.000	20.725	-0.292	-0.292	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-0.789	-0.878	22.797	-11.237	-11.237	0.000	0.000	0.000	0.000
162	A	202	LEU	0	-0.038	-0.002	17.412	0.020	0.020	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.821	0.899	17.359	11.476	11.476	0.000	0.000	0.000	0.000
164	A	204	THR	0	-0.063	-0.031	14.175	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	205	THR	0	-0.016	-0.019	9.699	0.846	0.846	0.000	0.000	0.000	0.000
166	A	206	VAL	0	-0.004	0.006	11.236	0.532	0.532	0.000	0.000	0.000	0.000
167	A	207	THR	0	0.031	0.007	6.096	0.171	0.171	0.000	0.000	0.000	0.000
168	A	208	PRO	0	-0.001	-0.008	8.852	0.810	0.810	0.000	0.000	0.000	0.000
169	A	209	THR	0	0.043	0.010	7.410	1.901	1.901	0.000	0.000	0.000	0.000
170	A	210	LYS	1	0.797	0.900	8.203	19.642	19.642	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.052	-0.011	9.597	1.421	1.421	0.000	0.000	0.000	0.000
172	A	223	GLN	0	0.013	0.004	35.033	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	224	TYR	0	-0.092	-0.068	37.562	0.168	0.168	0.000	0.000	0.000	0.000
174	A	225	GLU	-1	-0.801	-0.888	36.912	-7.604	-7.604	0.000	0.000	0.000	0.000
175	A	226	ASN	0	-0.077	-0.022	39.378	0.170	0.170	0.000	0.000	0.000	0.000
176	A	227	THR	0	0.039	-0.009	38.413	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	228	LEU	0	0.033	0.023	41.876	0.113	0.113	0.000	0.000	0.000	0.000
178	A	229	LYS	1	0.821	0.913	41.024	6.972	6.972	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.016	0.029	43.430	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	231	PHE	0	-0.047	-0.029	37.784	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	232	LYS	1	0.958	0.973	37.571	7.586	7.586	0.000	0.000	0.000	0.000
182	A	233	ILE	0	0.008	0.023	33.675	0.172	0.172	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.861	0.929	37.430	6.928	6.928	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.820	-0.892	37.632	-7.167	-7.167	0.000	0.000	0.000	0.000
185	A	236	GLN	0	-0.041	-0.039	29.834	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	237	GLN	0	-0.028	-0.021	35.676	0.042	0.042	0.000	0.000	0.000	0.000
187	A	238	PHE	0	-0.024	-0.040	32.448	-0.252	-0.252	0.000	0.000	0.000	0.000
188	A	239	ASP	-1	-0.863	-0.924	34.002	-8.073	-8.073	0.000	0.000	0.000	0.000
189	A	240	ASN	0	0.034	0.016	36.759	0.265	0.265	0.000	0.000	0.000	0.000
190	A	241	SER	0	-0.007	-0.019	38.808	-0.196	-0.196	0.000	0.000	0.000	0.000
191	A	242	TRP	0	0.008	-0.010	41.136	0.055	0.055	0.000	0.000	0.000	0.000
192	A	243	CYS	0	-0.070	-0.009	39.388	0.098	0.098	0.000	0.000	0.000	0.000
193	A	244	ALA	0	0.089	0.018	40.861	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	245	GLY	0	0.039	0.028	44.091	0.097	0.097	0.000	0.000	0.000	0.000
195	A	246	PHE	0	0.030	0.000	39.171	0.045	0.045	0.000	0.000	0.000	0.000
196	A	247	SER	0	-0.039	-0.020	40.985	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	248	MET	0	0.010	-0.005	42.305	0.097	0.097	0.000	0.000	0.000	0.000
198	A	249	ALA	0	0.026	0.032	43.880	0.104	0.104	0.000	0.000	0.000	0.000
199	A	250	ALA	0	-0.023	-0.011	41.127	0.056	0.056	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.011	-0.007	43.090	0.048	0.048	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.027	0.000	45.534	0.118	0.118	0.000	0.000	0.000	0.000
202	A	253	ASN	0	-0.002	-0.009	44.101	0.199	0.199	0.000	0.000	0.000	0.000
203	A	254	ALA	0	-0.015	0.000	44.082	0.045	0.045	0.000	0.000	0.000	0.000
204	A	255	THR	0	-0.047	-0.026	46.022	0.126	0.126	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.795	0.884	49.332	5.818	5.818	0.000	0.000	0.000	0.000
206	A	257	ASN	0	-0.051	-0.019	47.755	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	258	THR	0	0.005	0.018	48.361	0.053	0.053	0.000	0.000	0.000	0.000
208	A	259	ASP	-1	-0.951	-1.008	44.914	-6.672	-6.672	0.000	0.000	0.000	0.000
209	A	260	THR	0	-0.006	0.006	46.009	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	261	TYR	0	-0.026	-0.009	47.315	0.037	0.037	0.000	0.000	0.000	0.000
211	A	262	ASN	0	-0.015	-0.024	44.103	-0.180	-0.180	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.039	-0.002	42.516	0.162	0.162	0.000	0.000	0.000	0.000
213	A	264	HIS	1	0.794	0.863	44.494	6.550	6.550	0.000	0.000	0.000	0.000
214	A	265	ASP	-1	-0.774	-0.865	46.029	-6.154	-6.154	0.000	0.000	0.000	0.000
215	A	266	ILE	0	-0.047	0.004	47.003	0.147	0.147	0.000	0.000	0.000	0.000
216	A	267	MET	0	-0.048	-0.016	46.074	0.137	0.137	0.000	0.000	0.000	0.000
217	A	268	ARG	1	0.770	0.861	49.267	6.013	6.013	0.000	0.000	0.000	0.000
218	A	269	THR	0	-0.047	-0.037	51.562	0.147	0.147	0.000	0.000	0.000	0.000
219	A	270	LEU	0	-0.046	-0.020	50.516	0.099	0.099	0.000	0.000	0.000	0.000
220	A	271	TYR	0	-0.059	-0.032	50.322	0.097	0.097	0.000	0.000	0.000	0.000
221	A	272	PRO	0	0.024	0.018	53.690	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	273	GLU	-1	-0.927	-0.973	56.022	-5.171	-5.171	0.000	0.000	0.000	0.000
223	A	274	VAL	0	-0.036	0.002	50.709	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.032	-0.019	50.533	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	276	GLU	-1	-0.767	-0.875	47.945	-6.393	-6.393	0.000	0.000	0.000	0.000
226	A	277	GLN	0	-0.025	0.000	44.651	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	278	ASP	-1	-0.853	-0.892	45.771	-6.276	-6.276	0.000	0.000	0.000	0.000
228	A	279	LEU	0	0.013	0.004	47.017	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	280	PRO	0	0.000	0.008	41.848	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	281	ASN	0	-0.012	-0.016	42.727	-0.264	-0.264	0.000	0.000	0.000	0.000
231	A	282	CYS	0	-0.039	0.016	44.483	0.105	0.105	0.000	0.000	0.000	0.000
232	A	283	ALA	0	0.035	0.013	45.429	-0.154	-0.154	0.000	0.000	0.000	0.000
233	A	284	THR	0	0.016	0.006	46.703	0.075	0.075	0.000	0.000	0.000	0.000
234	A	285	PHE	0	0.014	0.007	48.057	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	286	PRO	0	0.088	0.005	49.839	0.050	0.050	0.000	0.000	0.000	0.000
236	A	287	ASN	0	0.025	0.020	51.868	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	288	GLN	0	0.100	0.041	51.884	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.044	-0.010	47.060	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	290	ILE	0	-0.002	-0.004	51.866	0.003	0.003	0.000	0.000	0.000	0.000
240	A	291	GLU	-1	-0.962	-0.968	55.033	-5.178	-5.178	0.000	0.000	0.000	0.000
241	A	292	TYR	0	0.043	0.013	51.128	0.010	0.010	0.000	0.000	0.000	0.000
242	A	293	GLY	0	0.036	0.015	53.519	0.013	0.013	0.000	0.000	0.000	0.000
243	A	294	LYS	1	0.823	0.882	54.195	5.037	5.037	0.000	0.000	0.000	0.000
244	A	295	SER	0	-0.079	-0.048	56.361	0.046	0.046	0.000	0.000	0.000	0.000
245	A	296	GLN	0	-0.007	0.022	53.247	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	297	GLY	0	0.011	0.020	55.784	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	298	ARG	1	0.824	0.899	51.996	5.621	5.621	0.000	0.000	0.000	0.000
248	A	299	ASP	-1	-0.774	-0.852	56.041	-5.073	-5.073	0.000	0.000	0.000	0.000
249	A	300	ILE	0	-0.061	-0.019	52.011	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	301	HIS	0	-0.017	-0.016	53.867	0.056	0.056	0.000	0.000	0.000	0.000
251	A	302	TYR	0	-0.080	-0.072	49.696	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	303	GLN	0	-0.021	-0.005	49.769	0.168	0.168	0.000	0.000	0.000	0.000
253	A	304	GLU	-1	-0.848	-0.903	49.627	-5.800	-5.800	0.000	0.000	0.000	0.000
254	A	305	GLY	0	-0.005	-0.010	46.533	0.009	0.009	0.000	0.000	0.000	0.000
255	A	306	VAL	0	-0.023	-0.008	41.859	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	307	PRO	0	0.001	0.018	44.071	0.105	0.105	0.000	0.000	0.000	0.000
257	A	308	SER	0	0.039	0.008	44.751	-0.147	-0.147	0.000	0.000	0.000	0.000
258	A	309	TYR	0	0.055	0.015	40.423	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	310	ASN	0	-0.010	-0.015	44.197	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	311	GLN	0	0.030	0.020	47.522	0.021	0.021	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.031	0.011	42.488	0.035	0.035	0.000	0.000	0.000	0.000
262	A	313	ASP	-1	-0.741	-0.812	45.355	-6.352	-6.352	0.000	0.000	0.000	0.000
263	A	314	GLN	0	-0.035	-0.026	46.183	0.100	0.100	0.000	0.000	0.000	0.000
264	A	315	LEU	0	0.060	0.036	48.656	0.022	0.022	0.000	0.000	0.000	0.000
265	A	316	THR	0	-0.038	-0.030	43.777	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	317	LYS	1	0.739	0.851	46.719	6.198	6.198	0.000	0.000	0.000	0.000
267	A	318	ASP	-1	-0.910	-0.949	49.354	-5.563	-5.563	0.000	0.000	0.000	0.000
268	A	319	ASN	0	-0.086	-0.049	47.780	0.060	0.060	0.000	0.000	0.000	0.000
269	A	320	VAL	0	0.013	0.015	50.051	0.025	0.025	0.000	0.000	0.000	0.000
270	A	321	GLY	0	0.005	0.009	47.052	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	322	ILE	0	0.008	-0.008	44.973	0.101	0.101	0.000	0.000	0.000	0.000
272	A	323	MET	0	-0.033	-0.004	43.358	-0.210	-0.210	0.000	0.000	0.000	0.000
273	A	324	ILE	0	-0.012	0.000	38.698	0.124	0.124	0.000	0.000	0.000	0.000
274	A	325	LEU	0	0.000	0.005	42.786	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	326	ALA	0	0.039	0.004	39.799	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	327	GLN	0	-0.031	-0.024	41.419	0.043	0.043	0.000	0.000	0.000	0.000
277	A	328	SER	0	0.009	-0.001	38.602	-0.151	-0.151	0.000	0.000	0.000	0.000
278	A	329	VAL	0	0.007	-0.011	38.584	0.201	0.201	0.000	0.000	0.000	0.000
279	A	330	SER	0	-0.048	0.004	38.982	0.059	0.059	0.000	0.000	0.000	0.000
280	A	331	GLN	0	-0.023	-0.006	40.878	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	332	ASN	0	0.060	0.020	44.301	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	333	PRO	0	-0.048	-0.033	45.267	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	334	ASN	0	-0.020	-0.003	46.993	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	335	ASP	-1	-0.880	-0.947	49.172	-5.827	-5.827	0.000	0.000	0.000	0.000
285	A	336	PRO	0	0.039	0.044	48.566	-0.135	-0.135	0.000	0.000	0.000	0.000
286	A	337	HIS	0	0.012	0.020	45.589	0.110	0.110	0.000	0.000	0.000	0.000
287	A	338	LEU	0	-0.024	-0.004	44.070	-0.114	-0.114	0.000	0.000	0.000	0.000
288	A	339	GLY	0	-0.036	-0.021	41.746	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	340	HIS	0	-0.029	-0.051	35.757	0.014	0.014	0.000	0.000	0.000	0.000
290	A	341	ALA	0	0.017	0.008	40.045	0.152	0.152	0.000	0.000	0.000	0.000
291	A	342	LEU	0	0.018	0.004	35.472	-0.211	-0.211	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.022	0.028	39.139	0.203	0.203	0.000	0.000	0.000	0.000
293	A	344	VAL	0	-0.008	-0.011	39.104	-0.232	-0.232	0.000	0.000	0.000	0.000
294	A	345	VAL	0	-0.029	-0.018	37.963	0.083	0.083	0.000	0.000	0.000	0.000
295	A	346	GLY	0	0.039	0.009	40.004	0.104	0.104	0.000	0.000	0.000	0.000
296	A	347	ASN	0	-0.030	-0.004	39.344	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	348	ALA	0	-0.004	-0.011	36.298	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	349	LYS	1	0.787	0.902	37.876	7.030	7.030	0.000	0.000	0.000	0.000
299	A	350	ILE	0	0.003	-0.006	31.382	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	351	ASN	0	-0.050	-0.039	29.875	0.061	0.061	0.000	0.000	0.000	0.000
301	A	352	ASP	-1	-0.845	-0.929	34.302	-7.014	-7.014	0.000	0.000	0.000	0.000
302	A	353	GLN	0	0.029	0.035	34.163	0.030	0.030	0.000	0.000	0.000	0.000
303	A	354	GLU	-1	-0.833	-0.910	37.070	-7.067	-7.067	0.000	0.000	0.000	0.000
304	A	355	LYS	1	0.810	0.900	33.149	8.128	8.128	0.000	0.000	0.000	0.000
305	A	356	LEU	0	0.028	0.002	36.620	0.192	0.192	0.000	0.000	0.000	0.000
306	A	357	ILE	0	-0.024	-0.012	34.886	-0.283	-0.283	0.000	0.000	0.000	0.000
307	A	358	TYR	0	0.021	-0.009	32.803	0.153	0.153	0.000	0.000	0.000	0.000
308	A	359	TRP	0	-0.026	-0.027	33.762	-0.101	-0.101	0.000	0.000	0.000	0.000
309	A	360	ASN	0	0.063	0.042	32.700	0.355	0.355	0.000	0.000	0.000	0.000
310	A	361	PRO	0	0.039	0.024	34.051	-0.214	-0.214	0.000	0.000	0.000	0.000
311	A	362	TRP	0	0.042	0.026	31.383	-0.217	-0.217	0.000	0.000	0.000	0.000
312	A	363	ASP	-1	-0.883	-0.915	29.478	-9.939	-9.939	0.000	0.000	0.000	0.000
313	A	364	THR	0	0.040	0.025	28.498	0.165	0.165	0.000	0.000	0.000	0.000
314	A	365	GLU	-1	-0.855	-0.897	26.722	-10.463	-10.463	0.000	0.000	0.000	0.000
315	A	366	LEU	0	-0.001	-0.002	30.841	0.114	0.114	0.000	0.000	0.000	0.000
316	A	367	SER	0	-0.009	0.000	30.228	-0.447	-0.447	0.000	0.000	0.000	0.000
317	A	368	ILE	0	-0.023	-0.007	30.674	0.292	0.292	0.000	0.000	0.000	0.000
318	A	369	GLN	0	0.018	-0.001	30.908	-0.473	-0.473	0.000	0.000	0.000	0.000
319	A	370	ASP	-1	-0.776	-0.885	33.109	-8.173	-8.173	0.000	0.000	0.000	0.000
320	A	371	ALA	0	-0.001	0.010	35.262	0.055	0.055	0.000	0.000	0.000	0.000
321	A	372	ASP	-1	-0.846	-0.895	37.921	-7.321	-7.321	0.000	0.000	0.000	0.000
322	A	373	SER	0	-0.030	-0.032	35.919	-0.116	-0.116	0.000	0.000	0.000	0.000
323	A	374	SER	0	0.005	-0.017	37.916	0.007	0.007	0.000	0.000	0.000	0.000
324	A	375	LEU	0	-0.030	-0.006	35.188	0.122	0.122	0.000	0.000	0.000	0.000
325	A	376	LEU	0	-0.015	0.001	33.764	-0.140	-0.140	0.000	0.000	0.000	0.000
326	A	377	HIS	1	0.832	0.891	28.045	9.536	9.536	0.000	0.000	0.000	0.000
327	A	378	LEU	0	-0.046	-0.023	30.256	-0.217	-0.217	0.000	0.000	0.000	0.000
328	A	379	SER	0	0.042	0.009	28.940	-0.078	-0.078	0.000	0.000	0.000	0.000
329	A	380	PHE	0	-0.037	-0.031	29.259	0.316	0.316	0.000	0.000	0.000	0.000
330	A	381	ASN	0	0.016	-0.008	29.463	0.175	0.175	0.000	0.000	0.000	0.000
331	A	382	ARG	1	0.815	0.923	30.440	8.666	8.666	0.000	0.000	0.000	0.000
332	A	383	ASP	-1	-0.754	-0.859	32.947	-8.783	-8.783	0.000	0.000	0.000	0.000
333	A	384	TYR	0	-0.023	-0.022	34.817	0.200	0.200	0.000	0.000	0.000	0.000
334	A	385	ASN	0	0.022	0.009	37.535	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	386	TRP	0	0.000	-0.017	39.162	0.019	0.019	0.000	0.000	0.000	0.000
336	A	387	TYR	0	-0.054	-0.049	41.753	0.025	0.025	0.000	0.000	0.000	0.000
337	A	388	GLY	0	0.069	0.041	45.314	0.159	0.159	0.000	0.000	0.000	0.000
338	A	389	SER	0	-0.032	-0.013	45.393	-0.231	-0.231	0.000	0.000	0.000	0.000
339	A	390	MET	0	-0.038	0.006	47.178	0.160	0.160	0.000	0.000	0.000	0.000
340	A	391	ILE	0	-0.009	-0.007	48.202	-0.143	-0.143	0.000	0.000	0.000	0.000
341	A	392	GLY	0	0.021	0.002	50.317	0.118	0.118	0.000	0.000	0.000	0.000
342	A	393	TYR	0	0.031	0.011	52.087	-0.062	-0.062	0.000	0.000	0.000	0.000
343	A	394	LEU	0	0.019	-0.004	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	395	GLU	-1	-0.821	-0.889	57.245	-4.960	-4.960	0.000	0.000	0.000	0.000
345	A	396	VAL	0	0.043	0.022	60.351	0.019	0.019	0.000	0.000	0.000	0.000
346	A	397	PRO	0	-0.090	-0.038	63.564	0.140	0.140	0.000	0.000	0.000	0.000

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