FMO DATABASE

FMODB ID: YY8R2

Calculation Name: 2PSB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PSB

Chain ID: A

ChEMBL ID:

UniProt ID: O34968

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4398275.063178
FMO2-HF: Nuclear repulsion	4283955.109853
FMO2-HF: Total energy	-114319.953324
FMO2-MP2: Total energy	-114661.008859

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:13:LYS)

Summations of interaction energy for fragment #1(A:13: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.
7.026	-4.075	32.246	-8.107	-13.037	-0.067

Interaction energy analysis for fragmet #1(A:13:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.962

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	15	LYS	1	0.935	0.967	3.477	24.109	25.322	0.001	-0.457	-0.757	0.001
4	A	16	ALA	0	0.043	0.029	6.243	-1.081	-1.081	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.033	0.002	8.446	1.781	1.781	0.000	0.000	0.000	0.000
6	A	18	LEU	0	0.041	0.013	11.571	1.233	1.233	0.000	0.000	0.000	0.000
7	A	19	THR	0	-0.007	0.034	10.685	0.629	0.629	0.000	0.000	0.000	0.000
8	A	20	GLY	0	0.086	0.047	10.903	0.853	0.853	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.040	-0.024	8.521	-0.599	-0.599	0.000	0.000	0.000	0.000
10	A	22	LYS	1	0.919	0.954	2.970	24.311	25.456	0.106	-0.463	-0.788	0.004
11	A	23	THR	0	0.038	0.022	3.873	4.441	4.924	0.001	-0.109	-0.374	0.000
12	A	24	GLU	-1	-0.868	-0.956	1.976	-54.477	-54.785	8.042	-3.578	-4.156	-0.037
13	A	25	GLN	0	0.029	-0.027	1.535	0.210	-13.410	23.851	-4.010	-6.221	-0.031
14	A	26	LYS	1	0.992	1.009	3.079	47.913	47.899	0.245	0.510	-0.741	-0.004
15	A	27	VAL	0	-0.086	-0.034	6.078	5.319	5.319	0.000	0.000	0.000	0.000
16	A	28	THR	0	0.019	0.014	5.442	0.828	0.828	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.882	-0.928	7.414	-31.035	-31.035	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.717	0.888	10.314	26.876	26.876	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.842	0.925	12.452	14.866	14.866	0.000	0.000	0.000	0.000
20	A	32	PRO	0	0.005	0.000	15.646	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.012	0.000	17.353	0.684	0.684	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.006	0.013	20.257	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.013	0.003	22.957	0.442	0.442	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.009	0.003	25.586	0.076	0.076	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.024	-0.022	26.617	0.166	0.166	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.026	-0.064	29.685	0.326	0.326	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.046	0.016	32.394	-0.260	-0.260	0.000	0.000	0.000	0.000
28	A	40	HIS	0	0.044	0.045	34.043	0.101	0.101	0.000	0.000	0.000	0.000
29	A	41	PRO	0	0.090	0.030	36.993	-0.159	-0.159	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.901	0.928	38.057	7.256	7.256	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.057	-0.019	34.261	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.784	0.925	33.257	8.184	8.184	0.000	0.000	0.000	0.000
33	A	45	PRO	0	-0.042	-0.025	30.433	0.280	0.280	0.000	0.000	0.000	0.000
34	A	46	GLN	0	0.032	-0.009	28.744	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.071	-0.069	26.509	0.038	0.038	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.056	0.004	22.611	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	49	LEU	0	0.013	-0.002	21.794	-0.623	-0.623	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.076	-0.049	20.517	-0.444	-0.444	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.881	0.940	16.803	14.819	14.819	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.025	0.028	16.898	-0.976	-0.976	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.819	-0.888	14.101	-20.449	-20.449	0.000	0.000	0.000	0.000
42	A	54	ILE	0	0.050	0.020	16.966	0.364	0.364	0.000	0.000	0.000	0.000
43	A	55	VAL	0	-0.008	0.008	20.236	0.001	0.001	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.004	0.004	23.718	0.171	0.171	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.769	-0.866	26.789	-9.306	-9.306	0.000	0.000	0.000	0.000
46	A	58	ALA	0	0.059	0.030	30.308	0.072	0.072	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.035	0.023	33.412	0.026	0.026	0.000	0.000	0.000	0.000
48	A	60	ALA	0	-0.026	0.011	35.743	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.978	-0.990	37.711	-7.358	-7.358	0.000	0.000	0.000	0.000
50	A	62	GLY	0	0.044	0.025	40.810	0.018	0.018	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.024	-0.024	42.093	0.025	0.025	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.057	-0.023	37.739	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	65	THR	0	-0.026	-0.015	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.836	0.917	32.270	8.913	8.913	0.000	0.000	0.000	0.000
55	A	67	PHE	0	0.040	0.008	27.548	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.001	0.029	24.849	0.133	0.133	0.000	0.000	0.000	0.000
57	A	69	ALA	0	-0.011	-0.007	22.800	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.033	0.007	18.337	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.002	-0.006	17.234	-0.424	-0.424	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.019	-0.013	10.436	-0.338	-0.338	0.000	0.000	0.000	0.000
61	A	73	SER	0	-0.026	-0.046	10.131	-1.965	-1.965	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.062	-0.042	11.184	-0.572	-0.572	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.030	0.001	13.867	1.100	1.100	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.029	-0.003	16.262	-0.241	-0.241	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.878	-0.925	19.578	-15.101	-15.101	0.000	0.000	0.000	0.000
66	A	78	THR	0	-0.038	-0.025	21.723	0.140	0.140	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.003	-0.013	23.584	-0.275	-0.275	0.000	0.000	0.000	0.000
68	A	80	GLY	0	-0.020	0.007	25.654	0.306	0.306	0.000	0.000	0.000	0.000
69	A	81	PRO	0	0.009	-0.009	29.061	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.006	0.010	29.220	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.858	0.933	31.557	8.676	8.676	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.057	-0.033	33.188	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.023	0.028	32.624	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.896	0.936	33.296	8.595	8.595	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.721	-0.864	33.286	-8.529	-8.529	0.000	0.000	0.000	0.000
76	A	88	TYR	0	0.016	-0.019	32.663	-0.270	-0.270	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.025	-0.026	29.158	-0.232	-0.232	0.000	0.000	0.000	0.000
78	A	90	VAL	0	-0.013	0.010	28.414	-0.478	-0.478	0.000	0.000	0.000	0.000
79	A	91	THR	0	0.002	-0.011	28.303	-0.364	-0.364	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.012	-0.001	26.381	-0.337	-0.337	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.014	0.003	24.172	-0.693	-0.693	0.000	0.000	0.000	0.000
82	A	94	ASN	0	0.056	0.016	23.279	-1.037	-1.037	0.000	0.000	0.000	0.000
83	A	95	GLY	0	-0.013	0.038	23.542	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	96	PHE	0	-0.111	-0.073	17.839	-0.714	-0.714	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.840	-0.910	19.555	-14.821	-14.821	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.043	-0.032	20.454	-0.596	-0.596	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.040	0.005	20.311	0.615	0.615	0.000	0.000	0.000	0.000
88	A	100	PHE	0	0.022	-0.006	23.138	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.022	0.004	24.717	0.371	0.371	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.037	-0.033	27.450	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.080	0.072	30.890	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.033	0.035	34.291	0.231	0.231	0.000	0.000	0.000	0.000
93	A	105	TRP	0	0.006	-0.015	34.958	-0.330	-0.330	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.040	-0.004	37.740	0.184	0.184	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.062	0.009	39.725	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.062	0.034	40.199	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.007	0.000	35.528	-0.130	-0.130	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.900	0.978	36.156	7.420	7.420	0.000	0.000	0.000	0.000
99	A	111	LYS	1	0.973	0.976	37.657	7.388	7.388	0.000	0.000	0.000	0.000
100	A	112	GLN	0	0.049	0.040	34.262	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.018	-0.008	30.923	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.957	-0.974	33.947	-8.250	-8.250	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.103	-0.068	36.326	0.189	0.189	0.000	0.000	0.000	0.000
104	A	116	GLY	0	-0.006	0.001	32.565	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	117	ALA	0	-0.052	-0.010	31.038	-0.275	-0.275	0.000	0.000	0.000	0.000
106	A	118	ALA	0	0.050	0.010	26.907	-0.315	-0.315	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.785	-0.854	24.548	-12.399	-12.399	0.000	0.000	0.000	0.000
108	A	120	TYR	0	-0.028	-0.019	26.335	-0.281	-0.281	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.046	-0.009	24.635	0.037	0.037	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.103	0.048	29.540	0.001	0.001	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.056	0.002	32.940	0.090	0.090	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.109	-0.074	33.812	0.195	0.195	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.893	-0.942	34.299	-8.841	-8.841	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.028	-0.019	30.644	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.838	-0.879	34.181	-8.625	-8.625	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.001	0.010	35.448	0.273	0.273	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.042	-0.025	32.999	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.036	-0.006	27.957	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	131	PHE	0	0.011	0.020	29.314	-0.417	-0.417	0.000	0.000	0.000	0.000
120	A	132	TRP	0	0.022	0.009	27.195	0.206	0.206	0.000	0.000	0.000	0.000
121	A	133	ARG	1	0.768	0.827	33.710	8.367	8.367	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.037	-0.017	34.341	0.047	0.047	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.851	-0.940	36.104	-8.065	-8.065	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.002	0.018	33.804	0.228	0.228	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.033	-0.032	37.525	0.047	0.047	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.947	0.978	39.626	6.871	6.871	0.000	0.000	0.000	0.000
127	A	139	PRO	0	0.009	0.030	40.304	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	140	PRO	0	-0.057	-0.037	39.538	0.166	0.166	0.000	0.000	0.000	0.000
129	A	141	HIS	0	0.067	0.027	36.934	-0.369	-0.369	0.000	0.000	0.000	0.000
130	A	142	ASN	0	0.027	0.013	36.055	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.024	-0.015	34.096	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	144	TYR	0	0.077	0.044	29.162	-0.118	-0.118	0.000	0.000	0.000	0.000
133	A	145	THR	0	0.073	0.044	25.919	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	146	SER	0	0.062	0.011	23.839	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.050	0.032	15.801	-0.708	-0.708	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.951	-0.979	21.154	-14.390	-14.390	0.000	0.000	0.000	0.000
137	A	149	TYR	0	0.014	-0.004	22.092	0.066	0.066	0.000	0.000	0.000	0.000
138	A	150	ILE	0	0.007	-0.008	22.323	0.160	0.160	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.906	0.958	17.006	17.356	17.356	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.934	0.980	21.721	13.782	13.782	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.030	-0.001	24.803	0.340	0.340	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.035	-0.017	22.214	0.283	0.283	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.922	-0.978	22.031	-13.979	-13.979	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.047	-0.015	24.533	0.513	0.513	0.000	0.000	0.000	0.000
145	A	157	LYS	1	0.904	0.958	27.413	10.527	10.527	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.001	0.027	25.382	0.117	0.117	0.000	0.000	0.000	0.000
147	A	159	TYR	0	-0.060	-0.023	23.286	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	160	LYN	0	0.036	0.006	19.176	-0.784	-0.784	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.019	-0.012	16.847	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.876	0.927	10.287	26.139	26.139	0.000	0.000	0.000	0.000
151	A	163	GLN	0	-0.023	-0.024	13.789	0.910	0.910	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.936	-0.952	10.543	-27.430	-27.430	0.000	0.000	0.000	0.000
153	A	165	THR	0	0.001	0.005	12.936	1.976	1.976	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.035	0.004	13.681	-1.762	-1.762	0.000	0.000	0.000	0.000
155	A	167	PRO	0	-0.002	0.012	12.144	0.612	0.612	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.007	0.008	14.258	1.108	1.108	0.000	0.000	0.000	0.000
157	A	169	LEU	0	0.001	0.011	15.549	-0.819	-0.819	0.000	0.000	0.000	0.000
158	A	170	PHE	0	0.008	0.005	13.768	0.130	0.130	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.009	0.000	16.342	0.285	0.285	0.000	0.000	0.000	0.000
160	A	172	THR	0	-0.028	-0.030	14.728	-0.831	-0.831	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.051	-0.027	16.248	0.450	0.450	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.759	-0.874	18.645	-11.090	-11.090	0.000	0.000	0.000	0.000
163	A	175	ALA	0	-0.026	0.003	21.645	0.021	0.021	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.796	0.868	24.001	10.830	10.830	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.017	0.000	25.650	-0.274	-0.274	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.019	0.006	25.876	0.102	0.102	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.035	-0.022	27.115	-0.350	-0.350	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.931	-0.959	28.626	-8.893	-8.893	0.000	0.000	0.000	0.000
169	A	181	SER	0	0.021	-0.007	29.446	-0.365	-0.365	0.000	0.000	0.000	0.000
170	A	182	TYR	0	-0.109	-0.038	30.520	0.446	0.446	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.009	0.001	30.622	-0.539	-0.539	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.025	0.013	30.753	0.216	0.216	0.000	0.000	0.000	0.000
173	A	185	ARG	1	0.810	0.909	33.255	8.178	8.178	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.015	-0.003	33.111	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.874	-0.931	36.251	-7.307	-7.307	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.040	-0.041	33.974	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	189	GLY	0	-0.049	-0.014	39.964	0.097	0.097	0.000	0.000	0.000	0.000
178	A	190	THR	0	0.029	0.025	43.150	0.081	0.081	0.000	0.000	0.000	0.000
179	A	191	ASN	0	-0.009	-0.019	46.651	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.011	-0.004	49.960	0.032	0.032	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.067	-0.022	45.342	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	194	THR	0	0.081	0.032	43.155	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	195	ASN	0	-0.022	-0.016	37.369	-0.156	-0.156	0.000	0.000	0.000	0.000
184	A	196	LEU	0	0.043	0.051	37.866	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.020	-0.004	31.830	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.930	-0.972	33.381	-7.955	-7.955	0.000	0.000	0.000	0.000
187	A	199	TYR	0	-0.047	-0.078	27.339	-0.371	-0.371	0.000	0.000	0.000	0.000
188	A	200	ASN	0	0.001	-0.002	29.398	0.388	0.388	0.000	0.000	0.000	0.000
189	A	201	TYR	0	0.057	0.028	22.548	-0.231	-0.231	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.861	-0.920	25.009	-10.005	-10.005	0.000	0.000	0.000	0.000
191	A	203	LYN	0	0.030	-0.004	24.908	-0.279	-0.279	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.860	0.934	24.776	9.083	9.083	0.000	0.000	0.000	0.000
193	A	205	ALA	0	-0.005	-0.003	22.258	-0.301	-0.301	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.971	-0.968	19.868	-13.312	-13.312	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.071	-0.041	19.829	-0.587	-0.587	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.004	0.010	22.157	0.446	0.446	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.005	-0.002	24.265	-0.385	-0.385	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.899	0.935	26.966	10.068	10.068	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.008	0.010	29.037	0.051	0.051	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.018	-0.010	32.462	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	213	ASP	-1	-0.826	-0.913	34.958	-7.821	-7.821	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.050	0.034	37.464	0.170	0.170	0.000	0.000	0.000	0.000
203	A	215	VAL	0	-0.056	-0.018	34.521	0.019	0.019	0.000	0.000	0.000	0.000
204	A	216	ILE	0	-0.005	-0.003	28.761	-0.152	-0.152	0.000	0.000	0.000	0.000
205	A	217	THR	0	-0.032	-0.029	27.722	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.018	-0.014	27.427	-0.282	-0.282	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.757	-0.853	23.565	-12.551	-12.551	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.983	0.991	26.644	9.482	9.482	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.836	-0.893	24.608	-11.226	-11.226	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.093	-0.049	21.961	-0.267	-0.267	0.000	0.000	0.000	0.000
211	A	223	GLY	0	-0.011	-0.003	25.266	0.137	0.137	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.930	0.962	21.672	12.906	12.906	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.008	0.007	25.711	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.013	0.001	21.971	-0.486	-0.486	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.007	0.009	20.432	0.369	0.369	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.079	-0.033	19.978	-0.593	-0.593	0.000	0.000	0.000	0.000
217	A	229	GLN	0	0.097	0.022	17.319	0.166	0.166	0.000	0.000	0.000	0.000
218	A	230	ASN	0	0.021	0.023	18.463	0.467	0.467	0.000	0.000	0.000	0.000
219	A	231	ILE	0	0.006	0.019	22.319	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	232	PHE	0	-0.006	-0.011	25.225	0.152	0.152	0.000	0.000	0.000	0.000
221	A	233	ILE	0	0.005	0.010	27.153	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	234	VAL	0	0.022	0.000	29.032	0.050	0.050	0.000	0.000	0.000	0.000
223	A	235	GLU	-1	-0.815	-0.894	32.061	-7.716	-7.716	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.014	0.007	34.410	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	237	SER	0	0.069	0.037	36.466	0.133	0.133	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.053	-0.019	36.788	-0.190	-0.190	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.001	-0.009	40.790	0.162	0.162	0.000	0.000	0.000	0.000
228	A	240	ILE	0	0.009	0.014	43.030	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	241	ILE	0	0.004	0.001	42.296	0.087	0.087	0.000	0.000	0.000	0.000
230	A	242	ASP	-1	-0.861	-0.940	45.277	-6.862	-6.862	0.000	0.000	0.000	0.000
231	A	243	GLN	0	-0.033	-0.020	47.173	0.048	0.048	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.932	-0.958	47.617	-6.382	-6.382	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.020	-0.010	47.849	0.003	0.003	0.000	0.000	0.000	0.000
234	A	246	ARG	1	0.824	0.923	42.112	7.095	7.095	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.934	0.962	40.500	7.613	7.613	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.889	-0.952	37.774	-8.503	-8.503	0.000	0.000	0.000	0.000
237	A	249	ILE	0	-0.061	-0.043	34.834	0.099	0.099	0.000	0.000	0.000	0.000
238	A	250	ASP	-1	-0.782	-0.891	35.822	-8.516	-8.516	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.050	-0.041	30.463	-0.117	-0.117	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.963	-0.987	32.040	-9.437	-9.437	0.000	0.000	0.000	0.000
241	A	253	SER	0	-0.041	-0.016	34.171	0.034	0.034	0.000	0.000	0.000	0.000
242	A	254	GLY	0	-0.061	-0.022	33.575	0.073	0.073	0.000	0.000	0.000	0.000
243	A	255	GLY	0	0.000	-0.003	34.301	0.262	0.262	0.000	0.000	0.000	0.000
244	A	256	LYS	1	0.967	0.996	34.578	7.702	7.702	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.022	-0.022	32.296	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.003	0.016	31.627	0.073	0.073	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.027	-0.011	24.146	-0.250	-0.250	0.000	0.000	0.000	0.000
248	A	260	PHE	0	-0.001	-0.017	27.091	0.238	0.238	0.000	0.000	0.000	0.000
249	A	261	GLN	0	0.073	0.018	22.453	-0.703	-0.703	0.000	0.000	0.000	0.000
250	A	262	HIS	0	0.061	0.027	19.193	0.417	0.417	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.001	0.026	24.189	0.305	0.305	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.030	-0.032	26.854	0.542	0.542	0.000	0.000	0.000	0.000
253	A	265	VAL	0	0.008	0.007	28.404	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.031	-0.011	26.750	0.086	0.086	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.909	-0.951	30.791	-8.006	-8.006	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.067	-0.061	29.454	-0.154	-0.154	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.911	-0.932	32.120	-8.276	-8.276	0.000	0.000	0.000	0.000
258	A	270	TRP	0	-0.064	-0.028	29.674	-0.583	-0.583	0.000	0.000	0.000	0.000
259	A	271	LYS	1	0.984	1.000	29.525	9.460	9.460	0.000	0.000	0.000	0.000
260	A	272	GLN	0	0.009	0.007	28.625	-0.445	-0.445	0.000	0.000	0.000	0.000
261	A	273	VAL	0	-0.039	-0.023	25.233	0.176	0.176	0.000	0.000	0.000	0.000
262	A	274	ASN	0	-0.026	-0.023	23.573	-0.132	-0.132	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.073	0.039	24.485	-0.439	-0.439	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.772	0.875	17.490	15.599	15.599	0.000	0.000	0.000	0.000
265	A	277	ILE	0	0.024	0.021	24.955	0.294	0.294	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.013	-0.020	24.043	-0.394	-0.394	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.026	0.037	24.353	0.492	0.492	0.000	0.000	0.000	0.000
268	A	280	VAL	0	-0.056	-0.044	26.673	-0.321	-0.321	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.976	0.990	29.212	8.882	8.882	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.900	-0.956	30.616	-8.950	-8.950	0.000	0.000	0.000	0.000
271	A	283	GLY	0	-0.031	-0.015	32.183	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	284	LYS	1	0.913	0.959	26.871	10.077	10.077	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.026	0.016	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.014	0.002	24.753	-0.106	-0.106	0.000	0.000	0.000	0.000
275	A	287	PRO	0	-0.055	-0.030	19.360	-0.268	-0.268	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.048	0.027	18.238	0.397	0.397	0.000	0.000	0.000	0.000
277	A	289	VAL	0	0.013	0.001	17.057	-0.778	-0.778	0.000	0.000	0.000	0.000
278	A	290	PRO	0	-0.078	-0.042	12.068	-0.282	-0.282	0.000	0.000	0.000	0.000
279	A	291	GLY	0	-0.004	-0.009	14.065	0.425	0.425	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.861	0.946	14.760	17.510	17.510	0.000	0.000	0.000	0.000
281	A	293	THR	0	-0.006	0.008	17.744	0.641	0.641	0.000	0.000	0.000	0.000
282	A	294	TRP	0	0.006	-0.010	20.733	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	295	ILE	0	0.004	0.006	23.633	0.184	0.184	0.000	0.000	0.000	0.000
284	A	296	ASN	0	0.005	0.020	26.728	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	297	ILE	0	0.021	0.020	29.850	0.093	0.093	0.000	0.000	0.000	0.000
286	A	298	VAL	0	-0.006	-0.004	32.651	0.111	0.111	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.058	-0.040	36.261	-0.060	-0.060	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.749	-0.882	39.327	-7.082	-7.082	0.000	0.000	0.000	0.000
289	A	301	LEU	0	-0.118	-0.040	34.870	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	302	ASP	-1	-0.892	-0.960	38.458	-7.050	-7.050	0.000	0.000	0.000	0.000
291	A	303	ALA	0	-0.097	-0.037	38.434	0.031	0.031	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.053	-0.023	35.389	-0.130	-0.130	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.015	0.003	36.920	0.235	0.235	0.000	0.000	0.000	0.000
294	A	306	ILE	0	0.005	0.004	34.432	-0.155	-0.155	0.000	0.000	0.000	0.000
295	A	307	SER	0	-0.033	-0.027	35.452	0.297	0.297	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.988	1.016	35.181	7.272	7.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LYS)