FMO DATABASE

FMODB ID: K2R53

Calculation Name: 1VPK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VPK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA0

Base Structure: X-ray

Registration Date: 2023-09-26

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5720737.770996
FMO2-HF: Nuclear repulsion	5576319.538353
FMO2-HF: Total energy	-144418.232643
FMO2-MP2: Total energy	-144838.383902

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-9.163	-4.088	0.472	-2.136	-3.408	-0.006

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.037

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	2	LYS	1	0.868	0.922	3.838	2.034	3.658	-0.020	-0.724	-0.880	0.000
4	A	3	VAL	0	0.001	0.021	6.448	-0.127	-0.127	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.011	-0.022	10.030	0.121	0.121	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.005	0.001	13.230	0.013	0.013	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.070	0.031	16.471	0.040	0.040	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.007	-0.026	19.908	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.021	0.003	20.895	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.701	-0.816	19.665	-0.538	-0.538	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.003	0.003	16.414	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.822	0.891	19.762	0.305	0.305	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.801	-0.882	22.980	-0.304	-0.304	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.776	0.861	20.530	0.529	0.529	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.057	-0.027	18.673	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.044	-0.039	22.392	0.028	0.028	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.043	0.042	24.961	0.016	0.016	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.017	0.020	22.669	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.097	-0.072	24.687	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.821	0.904	26.550	0.258	0.258	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.060	0.020	26.255	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.064	-0.005	22.999	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.006	-0.001	26.375	0.033	0.033	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.840	0.895	28.378	0.187	0.187	0.000	0.000	0.000	0.000
25	A	24	LYN	0	0.027	0.001	28.473	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.067	-0.041	29.328	0.005	0.005	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.016	0.011	30.621	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.871	0.932	23.756	0.338	0.338	0.000	0.000	0.000	0.000
29	A	28	PRO	0	0.034	0.013	24.832	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.008	0.009	18.814	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.032	0.008	21.658	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.044	0.015	23.931	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.013	-0.024	20.762	0.017	0.017	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.032	0.013	18.611	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.029	-0.014	14.444	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.011	0.000	12.253	0.054	0.054	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.768	-0.872	10.827	-1.420	-1.420	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.002	0.005	6.858	0.282	0.282	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.919	0.947	7.435	0.361	0.361	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.894	-0.942	8.464	-0.810	-0.810	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.029	-0.009	9.269	0.279	0.279	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.033	-0.012	10.945	0.279	0.279	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.009	-0.020	10.939	-0.416	-0.416	0.000	0.000	0.000	0.000
44	A	43	TYR	0	-0.020	-0.008	12.854	0.194	0.194	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.006	0.010	14.573	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	45	CYS	0	-0.030	-0.014	16.813	0.063	0.063	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.008	0.010	19.602	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.039	-0.050	22.538	0.015	0.015	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.741	-0.856	25.260	-0.279	-0.279	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.079	-0.039	25.823	0.022	0.022	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.862	-0.876	28.855	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.060	0.028	28.949	0.005	0.005	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.016	0.000	25.881	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.026	0.024	23.371	0.018	0.018	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.798	0.863	15.940	0.856	0.856	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.046	0.031	20.087	0.044	0.044	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.019	0.003	17.501	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.025	-0.005	15.902	0.075	0.075	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.071	-0.050	16.726	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.064	-0.046	13.953	0.050	0.050	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.024	-0.006	15.950	0.034	0.034	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.925	-0.938	11.069	-0.488	-0.488	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.020	0.008	9.344	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.074	-0.035	5.542	0.351	0.351	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.014	-0.014	3.222	-1.850	-0.824	0.256	-0.504	-0.778	0.001
66	A	65	GLU	-1	-0.957	-0.983	2.390	-3.185	-1.427	0.235	-0.486	-1.506	-0.004
67	A	66	ALA	0	-0.039	-0.022	3.606	-3.291	-2.770	0.002	-0.400	-0.122	-0.003
68	A	67	ARG	1	0.810	0.888	6.432	1.747	1.747	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.018	-0.013	9.543	0.236	0.236	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.037	0.020	12.471	0.009	0.009	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.008	0.004	14.688	0.051	0.051	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.002	0.007	17.420	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.084	0.032	21.167	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.847	-0.914	23.117	-0.231	-0.231	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.007	-0.005	21.365	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.044	0.023	17.070	0.011	0.011	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.053	0.026	20.839	0.011	0.011	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.777	0.872	24.047	0.235	0.235	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.001	0.012	17.068	0.016	0.016	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.014	-0.004	19.333	0.014	0.014	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.865	0.943	21.919	0.303	0.303	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.066	-0.031	24.269	0.026	0.026	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.036	-0.001	18.783	0.015	0.015	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.046	-0.016	21.730	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.881	-0.931	21.311	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.900	-0.939	22.877	-0.239	-0.239	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.070	-0.028	17.167	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	87	THR	0	0.009	-0.012	15.071	0.041	0.041	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.895	-0.929	11.099	-0.578	-0.578	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.015	-0.012	10.701	0.105	0.105	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.019	-0.020	6.142	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.034	0.015	4.743	-0.123	0.023	-0.001	-0.022	-0.122	0.000
93	A	92	GLU	-1	-0.850	-0.894	5.885	0.601	0.601	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.017	-0.006	7.999	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.907	-0.952	8.577	0.131	0.131	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.029	-0.005	10.554	-0.176	-0.176	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.032	0.026	9.882	0.073	0.073	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.040	-0.022	9.896	0.111	0.111	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.009	-0.008	11.294	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.013	-0.007	13.244	0.094	0.094	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.025	0.009	15.372	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.103	0.054	18.638	0.029	0.029	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.088	-0.045	20.569	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.038	-0.016	20.485	0.024	0.024	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.004	-0.004	14.916	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.004	0.009	17.120	0.037	0.037	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.822	0.871	13.218	0.016	0.016	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.026	-0.009	14.524	0.032	0.032	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.016	-0.006	14.288	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.054	-0.034	10.902	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.040	-0.020	14.131	0.117	0.117	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.032	0.007	14.445	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.038	0.019	13.577	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.919	-0.953	15.680	-0.594	-0.594	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.849	-0.926	17.063	-0.290	-0.290	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.014	-0.005	17.879	0.049	0.049	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.008	0.013	18.695	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.783	-0.894	16.366	-0.939	-0.939	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.046	-0.011	20.188	0.060	0.060	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.006	0.000	22.656	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.048	0.028	24.209	0.019	0.019	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.006	0.018	27.364	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.798	-0.874	30.627	-0.255	-0.255	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.044	-0.024	32.430	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.002	-0.014	34.931	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.023	0.029	38.159	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.094	-0.072	36.438	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.013	0.011	38.132	0.009	0.009	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.844	-0.902	36.280	-0.198	-0.198	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.038	-0.024	38.251	0.011	0.011	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.801	-0.871	38.409	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.005	-0.028	35.015	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.003	-0.030	37.685	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.006	0.007	40.385	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.013	-0.009	37.184	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.935	-0.973	38.287	-0.158	-0.158	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.808	-0.874	39.973	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.054	-0.030	43.605	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.002	-0.001	39.303	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.803	-0.880	41.934	-0.140	-0.140	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.732	0.851	43.398	0.120	0.120	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.010	-0.001	44.837	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.004	0.008	39.465	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.042	-0.019	43.922	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.007	-0.004	45.829	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.018	0.028	44.141	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.009	-0.005	46.152	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.780	0.861	43.852	0.112	0.112	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.881	-0.933	43.222	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.795	-0.883	37.798	-0.173	-0.173	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.060	-0.024	42.092	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.024	0.010	44.753	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.880	0.906	42.308	0.129	0.129	0.000	0.000	0.000	0.000
154	A	153	ASN	0	-0.023	-0.014	43.856	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.014	-0.002	46.300	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.069	-0.023	40.721	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.006	-0.015	41.368	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.010	0.004	41.693	0.007	0.007	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.009	-0.008	42.377	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.046	-0.005	38.283	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.781	-0.863	44.473	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.009	0.008	42.400	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.048	0.011	46.347	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.776	0.896	48.364	0.096	0.096	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.005	-0.010	48.025	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.012	0.005	48.503	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.020	0.017	42.660	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.809	0.868	46.743	0.102	0.102	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.007	0.011	42.489	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.012	-0.004	46.250	0.006	0.006	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.017	0.015	45.720	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.012	-0.041	47.563	0.007	0.007	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.744	-0.863	48.641	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.028	-0.005	50.512	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.072	-0.031	53.446	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.811	0.869	50.787	0.105	0.105	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.034	0.004	51.827	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.004	0.013	49.254	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.009	-0.006	50.077	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.052	0.028	47.346	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.863	-0.911	48.726	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.791	-0.881	47.266	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.073	-0.029	48.665	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.017	-0.007	43.483	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.948	-0.964	44.009	-0.113	-0.113	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.040	-0.065	43.553	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.853	-0.908	44.713	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.919	-0.964	45.041	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.936	-0.958	46.366	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.056	-0.033	43.571	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	SER	0	0.001	0.009	45.053	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	PHE	0	-0.010	0.006	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.012	0.016	41.822	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.029	0.013	35.962	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	194	SER	0	0.019	-0.027	35.860	0.007	0.007	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.033	-0.014	38.010	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.745	0.856	29.747	0.272	0.272	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.042	-0.002	33.255	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	198	MET	0	0.007	0.014	34.166	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.942	0.979	35.148	0.180	0.180	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.789	-0.892	28.236	-0.335	-0.335	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.009	-0.007	31.973	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	202	GLN	0	-0.017	-0.011	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.050	-0.023	28.541	0.015	0.015	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.010	0.001	28.528	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.038	-0.007	30.783	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.906	-0.966	33.280	-0.209	-0.209	0.000	0.000	0.000	0.000
208	A	207	ASN	0	-0.156	-0.083	29.162	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	THR	0	0.004	-0.008	29.351	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.004	-0.012	31.154	0.012	0.012	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.816	-0.849	29.727	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.003	-0.011	33.393	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.034	-0.016	35.869	0.009	0.009	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.008	0.018	32.332	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.009	0.003	32.548	0.015	0.015	0.000	0.000	0.000	0.000
216	A	215	VAL	0	0.010	0.007	33.642	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.787	0.905	29.452	0.271	0.271	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.010	-0.005	35.155	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.744	-0.875	33.613	-0.205	-0.205	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.010	0.006	36.943	0.006	0.006	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.721	0.846	31.711	0.222	0.222	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.737	0.839	27.850	0.283	0.283	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.041	0.019	33.910	0.011	0.011	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.050	-0.051	29.089	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.009	0.003	30.900	0.020	0.020	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.057	-0.067	28.875	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	226	THR	0	-0.027	-0.032	28.056	0.012	0.012	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.054	-0.044	25.568	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.786	-0.856	22.976	-0.448	-0.448	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.041	-0.032	22.448	-0.069	-0.069	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.723	-0.816	24.020	-0.281	-0.281	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.020	0.011	25.107	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.034	-0.010	26.647	0.026	0.026	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.007	-0.001	29.266	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.899	0.948	31.941	0.226	0.226	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.002	0.015	34.127	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.038	-0.022	37.843	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.930	-0.953	39.941	-0.129	-0.129	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.049	-0.038	42.075	0.006	0.006	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.921	-0.943	45.309	-0.099	-0.099	0.000	0.000	0.000	0.000
241	A	240	PHE	0	0.020	0.013	46.691	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.010	-0.003	48.696	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.781	-0.869	52.471	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.054	-0.084	51.435	0.005	0.005	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.870	0.932	52.872	0.097	0.097	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.822	0.893	57.730	0.078	0.078	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.051	-0.024	57.003	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	ILE	0	0.004	0.001	55.567	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.037	-0.012	60.125	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.899	-0.941	63.772	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	250	THR	0	-0.093	-0.048	65.378	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	PHE	0	-0.006	-0.003	67.416	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.784	0.884	69.432	0.053	0.053	0.000	0.000	0.000	0.000
254	A	253	THR	0	-0.029	-0.021	70.880	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.813	0.896	66.434	0.060	0.060	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.002	-0.010	67.351	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	VAL	0	0.017	0.012	65.628	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.013	0.004	64.307	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	0.071	0.032	63.567	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.781	0.875	53.592	0.089	0.089	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.789	0.868	59.557	0.066	0.066	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.822	-0.920	60.700	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.063	0.031	61.699	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.926	0.961	56.123	0.079	0.079	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.834	-0.910	59.760	-0.070	-0.070	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.029	-0.021	61.616	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.015	-0.005	59.698	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.775	0.859	55.077	0.082	0.082	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.832	0.892	60.603	0.059	0.059	0.000	0.000	0.000	0.000
270	A	269	VAL	0	0.015	0.005	63.967	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	MET	0	0.007	-0.005	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	VAL	0	-0.034	0.008	61.319	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.027	-0.006	62.852	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.033	0.030	61.932	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.039	-0.039	58.402	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	LYS	1	0.817	0.925	59.937	0.058	0.058	0.000	0.000	0.000	0.000
277	A	276	GLY	0	-0.016	-0.006	61.477	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.045	-0.026	62.517	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.838	-0.906	57.864	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	279	SER	0	0.023	0.007	61.270	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.019	0.019	62.977	0.001	0.001	0.000	0.000	0.000	0.000
282	A	281	LYS	1	0.820	0.896	65.631	0.048	0.048	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.044	0.009	63.559	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	GLU	-1	-0.838	-0.912	69.320	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	284	ILE	0	0.000	0.004	68.946	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.884	-0.948	73.242	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.878	-0.941	75.394	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	287	ASN	0	-0.054	-0.028	76.146	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	VAL	0	0.023	0.020	73.867	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	289	MET	0	-0.002	0.013	66.514	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.808	0.887	71.716	0.046	0.046	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.049	-0.003	65.144	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.013	-0.004	69.193	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.029	-0.028	65.777	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	LYS	1	0.847	0.896	68.260	0.048	0.048	0.000	0.000	0.000	0.000
296	A	295	SER	0	0.007	0.015	66.722	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	296	PRO	0	0.015	0.000	68.767	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.917	-0.950	68.639	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	298	TYR	0	-0.033	-0.033	64.605	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	GLY	0	0.000	0.016	69.720	0.001	0.001	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.857	-0.927	70.899	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	301	VAL	0	-0.029	-0.003	67.074	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.007	-0.010	70.546	0.000	0.000	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.793	-0.835	67.993	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.868	-0.925	70.490	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	305	VAL	0	-0.032	-0.009	67.385	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.901	-0.948	70.767	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.033	-0.021	69.202	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.061	-0.021	70.424	0.003	0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.770	0.868	70.769	0.045	0.045	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.881	-0.943	71.383	-0.053	-0.053	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.003	-0.003	73.382	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.911	-0.960	75.565	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.830	-0.892	75.025	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.059	-0.028	70.016	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.019	-0.015	72.649	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	ILE	0	-0.026	-0.005	66.632	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.009	0.002	66.716	0.000	0.000	0.000	0.000	0.000	0.000
319	A	318	PHE	0	0.056	0.034	61.360	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	ASN	0	0.017	0.003	57.342	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	320	PRO	0	-0.002	-0.006	59.263	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	321	LYS	1	0.851	0.899	54.294	0.078	0.078	0.000	0.000	0.000	0.000
323	A	322	PHE	0	0.016	0.006	53.294	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.032	0.032	55.368	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.783	-0.890	54.191	-0.088	-0.088	0.000	0.000	0.000	0.000
326	A	325	ASP	-1	-0.832	-0.900	51.092	-0.105	-0.105	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.017	0.039	51.581	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.005	0.001	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	328	LYS	1	0.771	0.883	49.966	0.100	0.100	0.000	0.000	0.000	0.000
330	A	329	HIS	1	0.789	0.881	45.965	0.116	0.116	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.029	0.039	50.643	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.844	-0.930	49.776	-0.107	-0.107	0.000	0.000	0.000	0.000
333	A	332	THR	0	-0.020	-0.018	53.832	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.947	-0.970	57.441	-0.071	-0.071	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.824	-0.894	60.113	-0.063	-0.063	0.000	0.000	0.000	0.000
336	A	335	ILE	0	-0.073	-0.024	58.461	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	336	GLU	-1	-0.716	-0.822	61.536	-0.063	-0.063	0.000	0.000	0.000	0.000
338	A	337	MET	0	-0.064	-0.042	61.929	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	338	ASN	0	0.008	0.020	63.110	0.005	0.005	0.000	0.000	0.000	0.000
340	A	339	PHE	0	0.054	0.005	64.876	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	VAL	0	0.030	0.018	67.148	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	ASP	-1	-0.770	-0.890	68.970	-0.050	-0.050	0.000	0.000	0.000	0.000
343	A	342	SER	0	0.014	0.005	68.664	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	343	THR	0	-0.042	-0.030	67.907	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	SER	0	-0.022	-0.010	65.825	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	345	PRO	0	0.015	0.005	61.017	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	CYS	0	-0.077	-0.017	62.100	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	GLN	0	0.021	-0.002	59.101	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	348	ILE	0	-0.023	-0.020	58.088	0.003	0.003	0.000	0.000	0.000	0.000
350	A	349	ASN	0	0.014	-0.010	57.441	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	350	PRO	0	0.035	0.013	55.695	0.002	0.002	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.010	0.007	58.586	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	ASP	-1	-0.921	-0.967	60.637	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.044	-0.013	55.276	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	354	SER	0	0.017	0.003	55.948	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.030	0.020	53.094	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	356	TYR	0	-0.046	-0.052	48.178	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	357	LEU	0	-0.048	-0.017	53.291	0.005	0.005	0.000	0.000	0.000	0.000
359	A	358	TYR	0	-0.036	-0.046	50.024	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	359	ILE	0	0.001	0.014	55.338	0.004	0.004	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.029	-0.021	56.207	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	361	MET	0	0.039	0.024	58.588	0.003	0.003	0.000	0.000	0.000	0.000
363	A	362	PRO	0	0.002	0.023	60.669	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	363	ILE	0	-0.050	-0.017	61.790	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	ARG	1	0.820	0.888	64.369	0.063	0.063	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.008	0.010	67.915	0.000	0.000	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.005	0.004	70.150	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)