FMO DATABASE

FMODB ID: VRLY1

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4397833.158887
FMO2-HF: Nuclear repulsion	4283510.870162
FMO2-HF: Total energy	-114322.288725
FMO2-MP2: Total energy	-114663.104633

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.
-3.182	4.322	5.538	-4.803	-8.242	-0.019

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 : 0.963 / q_NPA : 0.973

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	0.928	0.961	3.743	22.154	23.455	-0.011	-0.614	-0.676	0.002
4	A	16	ALA	0	0.046	0.029	6.643	-0.903	-0.903	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.034	0.002	8.836	1.634	1.634	0.000	0.000	0.000	0.000
6	A	18	LEU	0	0.044	0.019	11.920	1.079	1.079	0.000	0.000	0.000	0.000
7	A	19	THR	0	-0.032	0.011	10.810	0.455	0.455	0.000	0.000	0.000	0.000
8	A	20	GLY	0	0.090	0.062	10.961	0.769	0.769	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.001	-0.007	8.586	-0.599	-0.599	0.000	0.000	0.000	0.000
10	A	22	LYS	1	0.869	0.928	3.015	23.070	25.257	0.330	-1.078	-1.440	0.011
11	A	23	THR	0	0.037	0.016	3.918	3.824	4.189	-0.001	-0.069	-0.296	0.000
12	A	24	GLU	-1	-0.837	-0.927	2.564	-50.649	-48.286	1.701	-1.677	-2.388	-0.018
13	A	25	GLN	0	-0.013	-0.029	2.190	-1.633	-0.860	3.486	-1.206	-3.053	-0.012
14	A	26	LYS	1	0.933	0.965	3.600	40.458	40.973	0.033	-0.159	-0.389	-0.002
15	A	27	VAL	0	-0.025	-0.005	6.488	4.241	4.241	0.000	0.000	0.000	0.000
16	A	28	THR	0	0.004	-0.002	5.816	0.559	0.559	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.811	-0.879	8.016	-28.530	-28.530	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.760	0.908	10.768	24.803	24.803	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.810	0.911	12.996	14.295	14.295	0.000	0.000	0.000	0.000
20	A	32	PRO	0	0.000	-0.007	16.067	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.015	-0.001	17.598	0.636	0.636	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.000	0.010	20.502	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.013	0.004	23.244	0.411	0.411	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.013	0.003	25.875	0.072	0.072	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.024	-0.022	26.984	0.154	0.154	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.017	-0.034	30.008	0.297	0.297	0.000	0.000	0.000	0.000
27	A	39	ASN	0	0.056	0.038	32.445	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	40	HIS	0	0.057	0.040	34.341	0.098	0.098	0.000	0.000	0.000	0.000
29	A	41	PRO	0	0.073	0.026	37.169	-0.138	-0.138	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.903	0.937	38.085	7.084	7.084	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.038	-0.009	34.619	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.777	0.923	33.280	8.053	8.053	0.000	0.000	0.000	0.000
33	A	45	PRO	0	-0.007	-0.013	30.435	0.257	0.257	0.000	0.000	0.000	0.000
34	A	46	GLN	0	0.028	-0.013	28.909	0.004	0.004	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.056	-0.058	27.093	0.054	0.054	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.058	0.004	22.958	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	49	LEU	0	0.002	-0.002	22.030	-0.572	-0.572	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.062	-0.054	20.525	-0.416	-0.416	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.869	0.929	17.305	13.929	13.929	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.034	0.028	17.198	-0.903	-0.903	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.799	-0.861	14.583	-19.285	-19.285	0.000	0.000	0.000	0.000
42	A	54	ILE	0	0.040	0.014	17.266	0.301	0.301	0.000	0.000	0.000	0.000
43	A	55	VAL	0	-0.005	0.012	20.629	0.015	0.015	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.005	0.002	23.934	0.156	0.156	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.768	-0.850	27.175	-9.049	-9.049	0.000	0.000	0.000	0.000
46	A	58	ALA	0	0.054	0.029	30.654	0.065	0.065	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.033	0.023	33.795	0.024	0.024	0.000	0.000	0.000	0.000
48	A	60	ALA	0	0.013	0.024	36.020	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.777	-0.868	38.066	-7.633	-7.633	0.000	0.000	0.000	0.000
50	A	62	GLY	0	0.028	0.023	41.160	0.023	0.023	0.000	0.000	0.000	0.000
51	A	63	GLN	0	0.016	0.002	42.382	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.063	-0.025	38.086	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	65	THR	0	-0.012	-0.022	34.506	0.033	0.033	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.765	0.880	32.451	8.654	8.654	0.000	0.000	0.000	0.000
55	A	67	PHE	0	0.042	0.008	27.945	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.002	0.027	25.344	0.113	0.113	0.000	0.000	0.000	0.000
57	A	69	ALA	0	0.001	-0.003	23.230	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.026	0.003	18.828	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.011	0.006	17.574	-0.368	-0.368	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.007	-0.020	10.773	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	73	SER	0	-0.012	-0.041	10.459	-1.725	-1.725	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.060	-0.044	11.479	-0.530	-0.530	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.029	0.007	14.245	1.048	1.048	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.027	-0.002	16.870	-0.242	-0.242	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.901	-0.940	20.163	-14.768	-14.768	0.000	0.000	0.000	0.000
66	A	78	THR	0	-0.047	-0.053	22.248	0.202	0.202	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.013	-0.017	24.156	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	80	GLY	0	-0.016	0.013	26.239	0.285	0.285	0.000	0.000	0.000	0.000
69	A	81	PRO	0	0.007	-0.011	29.508	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.015	0.004	29.454	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.764	0.873	31.910	8.415	8.415	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.016	-0.012	33.473	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.017	0.021	32.981	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.842	0.902	33.605	8.368	8.368	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.692	-0.846	33.590	-8.389	-8.389	0.000	0.000	0.000	0.000
76	A	88	TYR	0	0.025	-0.010	33.048	-0.269	-0.269	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.018	-0.022	29.807	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	90	VAL	0	-0.014	0.008	28.722	-0.454	-0.454	0.000	0.000	0.000	0.000
79	A	91	THR	0	0.007	-0.009	28.584	-0.338	-0.338	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.004	0.001	26.710	-0.320	-0.320	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.004	0.004	24.479	-0.659	-0.659	0.000	0.000	0.000	0.000
82	A	94	ASN	0	0.031	-0.010	23.560	-0.834	-0.834	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.012	0.052	23.837	-0.254	-0.254	0.000	0.000	0.000	0.000
84	A	96	PHE	0	-0.108	-0.075	18.367	-0.706	-0.706	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.812	-0.888	19.903	-14.356	-14.356	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.040	-0.023	20.822	-0.630	-0.630	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.033	0.002	21.135	0.577	0.577	0.000	0.000	0.000	0.000
88	A	100	PHE	0	0.029	-0.002	23.587	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.015	0.000	25.023	0.349	0.349	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.030	-0.035	27.739	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.054	0.053	31.145	-0.173	-0.173	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.016	0.025	34.638	0.226	0.226	0.000	0.000	0.000	0.000
93	A	105	TRP	0	-0.006	-0.018	35.330	-0.292	-0.292	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.024	-0.014	38.010	0.180	0.180	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.027	-0.003	39.994	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.048	0.030	40.436	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.000	-0.002	35.705	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.785	0.892	36.452	7.406	7.406	0.000	0.000	0.000	0.000
99	A	111	LYS	1	0.967	0.982	38.110	7.317	7.317	0.000	0.000	0.000	0.000
100	A	112	GLN	0	0.043	0.035	34.278	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.025	-0.003	31.205	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.829	-0.890	34.494	-7.931	-7.931	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.100	-0.066	36.868	0.178	0.178	0.000	0.000	0.000	0.000
104	A	116	GLY	0	-0.007	0.001	33.072	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	117	ALA	0	-0.047	-0.007	31.555	-0.262	-0.262	0.000	0.000	0.000	0.000
106	A	118	ALA	0	0.052	0.023	27.437	-0.312	-0.312	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.781	-0.854	25.029	-12.064	-12.064	0.000	0.000	0.000	0.000
108	A	120	TYR	0	-0.007	-0.006	26.890	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.036	0.008	25.238	0.057	0.057	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.093	0.046	30.028	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.062	0.007	33.402	0.079	0.079	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.097	-0.065	34.345	0.187	0.187	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.916	-0.951	34.780	-8.743	-8.743	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.022	-0.018	30.962	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.779	-0.849	34.700	-8.505	-8.505	0.000	0.000	0.000	0.000
116	A	128	GLY	0	-0.013	0.003	35.918	0.264	0.264	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.048	-0.028	33.739	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.031	-0.003	28.515	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	131	PHE	0	0.010	0.025	29.701	-0.386	-0.386	0.000	0.000	0.000	0.000
120	A	132	TRP	0	0.017	0.005	27.690	0.191	0.191	0.000	0.000	0.000	0.000
121	A	133	ARG	1	0.732	0.808	34.214	8.216	8.216	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.014	-0.010	34.860	0.042	0.042	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.854	-0.937	36.648	-7.976	-7.976	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.008	0.018	33.993	0.234	0.234	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.041	-0.035	38.124	0.031	0.031	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.962	0.983	40.204	6.726	6.726	0.000	0.000	0.000	0.000
127	A	139	PRO	0	0.001	0.026	40.855	-0.131	-0.131	0.000	0.000	0.000	0.000
128	A	140	PRO	0	-0.051	-0.032	39.925	0.168	0.168	0.000	0.000	0.000	0.000
129	A	141	HIS	0	0.052	0.004	37.305	-0.342	-0.342	0.000	0.000	0.000	0.000
130	A	142	ASN	0	0.021	0.010	36.624	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.007	0.002	34.860	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	144	TYR	0	0.053	0.032	29.590	0.019	0.019	0.000	0.000	0.000	0.000
133	A	145	THR	0	0.052	0.025	26.714	0.002	0.002	0.000	0.000	0.000	0.000
134	A	146	SER	0	0.075	0.022	24.273	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.050	0.029	16.253	-0.549	-0.549	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.861	-0.922	21.657	-14.298	-14.298	0.000	0.000	0.000	0.000
137	A	149	TYR	0	0.001	-0.010	22.510	0.033	0.033	0.000	0.000	0.000	0.000
138	A	150	ILE	0	0.013	-0.001	22.419	0.168	0.168	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.850	0.914	18.323	15.993	15.993	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.824	0.907	22.441	13.596	13.596	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.031	0.007	25.638	0.303	0.303	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.025	-0.017	23.111	0.269	0.269	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.845	-0.923	22.628	-13.635	-13.635	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.038	-0.011	25.441	0.422	0.422	0.000	0.000	0.000	0.000
145	A	157	LYS	1	0.904	0.958	28.346	10.243	10.243	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.001	0.026	26.244	0.109	0.109	0.000	0.000	0.000	0.000
147	A	159	TYR	0	-0.072	-0.049	23.889	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	160	LYN	0	0.024	0.006	19.495	-0.724	-0.724	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.018	-0.018	17.746	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.778	0.861	10.406	26.913	26.913	0.000	0.000	0.000	0.000
151	A	163	GLN	0	-0.053	-0.042	14.252	0.639	0.639	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.937	-0.954	10.927	-26.614	-26.614	0.000	0.000	0.000	0.000
153	A	165	THR	0	0.015	0.006	13.466	1.517	1.517	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.005	-0.002	13.943	-1.156	-1.156	0.000	0.000	0.000	0.000
155	A	167	PRO	0	-0.015	0.005	12.467	0.588	0.588	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.014	0.011	14.574	1.027	1.027	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.004	0.009	15.904	-0.811	-0.811	0.000	0.000	0.000	0.000
158	A	170	PHE	0	0.005	-0.002	14.188	0.189	0.189	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.006	0.003	16.409	0.313	0.313	0.000	0.000	0.000	0.000
160	A	172	THR	0	-0.027	-0.039	14.291	-0.758	-0.758	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.040	-0.012	16.033	0.413	0.413	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.758	-0.872	18.452	-11.005	-11.005	0.000	0.000	0.000	0.000
163	A	175	ALA	0	-0.028	0.003	21.503	0.017	0.017	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.797	0.868	23.915	10.763	10.763	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.011	0.004	25.506	-0.272	-0.272	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.019	0.003	25.958	0.108	0.108	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.055	-0.031	27.081	-0.322	-0.322	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.916	-0.954	28.701	-8.766	-8.766	0.000	0.000	0.000	0.000
169	A	181	SER	0	0.022	-0.004	29.519	-0.349	-0.349	0.000	0.000	0.000	0.000
170	A	182	TYR	0	-0.097	-0.039	30.593	0.446	0.446	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.015	-0.003	30.690	-0.512	-0.512	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.004	0.001	30.804	0.205	0.205	0.000	0.000	0.000	0.000
173	A	185	ARG	1	0.813	0.902	33.315	8.006	8.006	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.001	-0.013	33.246	0.003	0.003	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.865	-0.927	36.307	-7.179	-7.179	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.033	-0.036	34.083	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	189	GLY	0	-0.064	-0.021	40.013	0.105	0.105	0.000	0.000	0.000	0.000
178	A	190	THR	0	0.005	-0.003	43.197	0.075	0.075	0.000	0.000	0.000	0.000
179	A	191	ASN	0	-0.012	-0.007	46.699	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.007	-0.003	49.931	0.006	0.006	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.056	-0.019	45.360	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	194	THR	0	0.063	0.026	43.288	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	195	ASN	0	-0.045	-0.034	37.581	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	196	LEU	0	0.050	0.049	37.982	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.019	-0.007	31.889	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.839	-0.910	33.426	-7.853	-7.853	0.000	0.000	0.000	0.000
187	A	199	TYR	0	-0.015	-0.038	27.127	-0.363	-0.363	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.021	-0.013	29.469	0.383	0.383	0.000	0.000	0.000	0.000
189	A	201	TYR	0	0.063	0.027	23.319	-0.379	-0.379	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.873	-0.930	25.225	-9.763	-9.763	0.000	0.000	0.000	0.000
191	A	203	LYN	0	0.059	0.028	24.973	-0.295	-0.295	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.829	0.905	24.842	8.932	8.932	0.000	0.000	0.000	0.000
193	A	205	ALA	0	-0.010	-0.006	22.312	-0.306	-0.306	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.972	-0.970	19.888	-13.056	-13.056	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.062	-0.038	19.757	-0.525	-0.525	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.006	0.013	22.220	0.427	0.427	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.013	0.001	24.320	-0.364	-0.364	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.895	0.931	27.020	9.793	9.793	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.006	0.001	29.087	-0.130	-0.130	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.035	-0.013	32.509	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	213	ASP	-1	-0.825	-0.911	35.002	-7.700	-7.700	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.029	0.026	37.486	0.163	0.163	0.000	0.000	0.000	0.000
203	A	215	VAL	0	-0.052	-0.017	34.437	0.020	0.020	0.000	0.000	0.000	0.000
204	A	216	ILE	0	-0.004	0.001	29.119	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	217	THR	0	-0.032	-0.034	27.759	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.017	-0.015	27.439	-0.264	-0.264	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.744	-0.834	23.444	-12.265	-12.265	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.920	0.966	26.667	9.232	9.232	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.803	-0.859	24.678	-11.065	-11.065	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.098	-0.058	21.925	-0.282	-0.282	0.000	0.000	0.000	0.000
211	A	223	GLY	0	-0.008	0.003	25.280	0.123	0.123	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.938	0.967	22.294	12.404	12.404	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.008	0.004	25.741	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.018	-0.005	22.171	-0.470	-0.470	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.006	0.012	20.488	0.352	0.352	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.082	-0.031	19.969	-0.542	-0.542	0.000	0.000	0.000	0.000
217	A	229	GLN	0	0.067	0.007	17.238	0.102	0.102	0.000	0.000	0.000	0.000
218	A	230	ASN	0	0.002	0.009	18.446	0.412	0.412	0.000	0.000	0.000	0.000
219	A	231	ILE	0	0.003	0.016	22.383	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	232	PHE	0	0.008	-0.006	25.341	0.133	0.133	0.000	0.000	0.000	0.000
221	A	233	ILE	0	-0.002	0.006	27.213	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.001	-0.004	29.402	0.042	0.042	0.000	0.000	0.000	0.000
223	A	235	GLU	-1	-0.839	-0.905	32.261	-7.613	-7.613	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.018	0.009	34.762	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	237	SER	0	0.072	0.039	36.851	0.124	0.124	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.038	-0.013	37.092	-0.158	-0.158	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.023	-0.022	41.163	0.183	0.183	0.000	0.000	0.000	0.000
228	A	240	ILE	0	0.009	0.016	43.380	-0.139	-0.139	0.000	0.000	0.000	0.000
229	A	241	ILE	0	0.004	-0.002	42.419	0.080	0.080	0.000	0.000	0.000	0.000
230	A	242	ASP	-1	-0.841	-0.923	45.547	-6.722	-6.722	0.000	0.000	0.000	0.000
231	A	243	GLN	0	-0.036	-0.020	47.491	0.064	0.064	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.870	-0.912	47.947	-6.342	-6.342	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.015	-0.006	48.191	0.004	0.004	0.000	0.000	0.000	0.000
234	A	246	ARG	1	0.739	0.853	42.849	6.835	6.835	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.933	0.954	40.813	7.399	7.399	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.869	-0.936	37.881	-8.322	-8.322	0.000	0.000	0.000	0.000
237	A	249	ILE	0	-0.071	-0.054	35.267	0.103	0.103	0.000	0.000	0.000	0.000
238	A	250	ASP	-1	-0.798	-0.887	36.168	-8.331	-8.331	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.033	-0.035	30.910	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.921	-0.969	32.381	-9.417	-9.417	0.000	0.000	0.000	0.000
241	A	253	SER	0	-0.041	-0.017	34.503	0.025	0.025	0.000	0.000	0.000	0.000
242	A	254	GLY	0	-0.066	-0.023	33.939	0.069	0.069	0.000	0.000	0.000	0.000
243	A	255	GLY	0	0.003	-0.001	34.676	0.249	0.249	0.000	0.000	0.000	0.000
244	A	256	LYS	1	0.926	0.955	34.902	7.658	7.658	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.016	-0.012	32.362	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.007	0.007	31.692	0.083	0.083	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.035	-0.013	24.168	-0.217	-0.217	0.000	0.000	0.000	0.000
248	A	260	PHE	0	0.007	-0.014	27.154	0.231	0.231	0.000	0.000	0.000	0.000
249	A	261	GLN	0	0.043	0.005	22.286	-0.364	-0.364	0.000	0.000	0.000	0.000
250	A	262	HIS	0	0.080	0.039	19.231	0.414	0.414	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.001	0.025	24.262	0.290	0.290	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.036	-0.037	26.927	0.550	0.550	0.000	0.000	0.000	0.000
253	A	265	VAL	0	0.004	0.003	28.476	-0.130	-0.130	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.028	-0.009	26.619	0.095	0.095	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.869	-0.925	30.863	-7.947	-7.947	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.056	-0.054	29.346	-0.183	-0.183	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.813	-0.880	32.164	-8.120	-8.120	0.000	0.000	0.000	0.000
258	A	270	TRP	0	-0.062	-0.020	30.070	-0.555	-0.555	0.000	0.000	0.000	0.000
259	A	271	LYS	1	0.978	0.994	29.893	9.202	9.202	0.000	0.000	0.000	0.000
260	A	272	GLN	0	-0.015	-0.013	28.730	-0.601	-0.601	0.000	0.000	0.000	0.000
261	A	273	VAL	0	-0.028	-0.020	25.498	0.166	0.166	0.000	0.000	0.000	0.000
262	A	274	ASN	0	-0.034	-0.027	23.736	-0.067	-0.067	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.078	0.048	24.767	-0.444	-0.444	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.765	0.875	17.973	14.892	14.892	0.000	0.000	0.000	0.000
265	A	277	ILE	0	0.028	0.020	25.291	0.263	0.263	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.014	-0.021	24.176	-0.373	-0.373	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.027	0.040	24.706	0.457	0.457	0.000	0.000	0.000	0.000
268	A	280	VAL	0	-0.064	-0.051	26.827	-0.313	-0.313	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.885	0.935	29.291	8.721	8.721	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.894	-0.953	30.616	-8.808	-8.808	0.000	0.000	0.000	0.000
271	A	283	GLY	0	-0.035	-0.015	32.183	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	284	LYS	1	0.912	0.958	26.895	9.776	9.776	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.028	0.016	21.330	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.007	0.008	24.753	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	287	PRO	0	-0.035	-0.015	19.452	-0.269	-0.269	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.041	0.015	18.374	0.413	0.413	0.000	0.000	0.000	0.000
277	A	289	VAL	0	0.015	0.002	17.154	-0.716	-0.716	0.000	0.000	0.000	0.000
278	A	290	PRO	0	-0.071	-0.035	12.135	-0.239	-0.239	0.000	0.000	0.000	0.000
279	A	291	GLY	0	0.018	0.000	14.120	0.397	0.397	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.818	0.914	14.717	16.830	16.830	0.000	0.000	0.000	0.000
281	A	293	THR	0	0.001	0.012	17.796	0.579	0.579	0.000	0.000	0.000	0.000
282	A	294	TRP	0	0.015	-0.005	20.787	0.024	0.024	0.000	0.000	0.000	0.000
283	A	295	ILE	0	-0.006	0.001	23.708	0.174	0.174	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.016	-0.013	26.841	-0.139	-0.139	0.000	0.000	0.000	0.000
285	A	297	ILE	0	0.021	0.020	30.102	0.096	0.096	0.000	0.000	0.000	0.000
286	A	298	VAL	0	0.001	-0.002	32.973	0.118	0.118	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.046	-0.023	36.472	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.791	-0.907	39.471	-6.931	-6.931	0.000	0.000	0.000	0.000
289	A	301	LEU	0	-0.100	-0.037	35.007	-0.125	-0.125	0.000	0.000	0.000	0.000
290	A	302	ASP	-1	-0.891	-0.951	38.517	-6.922	-6.922	0.000	0.000	0.000	0.000
291	A	303	ALA	0	-0.074	-0.030	38.501	0.032	0.032	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.053	-0.026	35.441	-0.121	-0.121	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.030	0.011	36.954	0.235	0.235	0.000	0.000	0.000	0.000
294	A	306	ILE	0	-0.012	-0.006	34.679	-0.148	-0.148	0.000	0.000	0.000	0.000
295	A	307	SER	0	-0.019	-0.016	35.520	0.294	0.294	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.969	1.009	35.250	7.255	7.255	0.000	0.000	0.000	0.000

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