FMO DATABASE

FMODB ID: RY128

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5717578.382771
FMO2-HF: Nuclear repulsion	5573163.606705
FMO2-HF: Total energy	-144414.776065
FMO2-MP2: Total energy	-144834.954016

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.
-7.734	-3.689	0.526	-1.353	-3.217	-0.002

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 : -0.058 / q_NPA : -0.047

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	0.896	0.947	3.751	2.216	3.564	-0.020	-0.375	-0.954	0.001
4	A	3	VAL	0	0.028	0.024	5.972	-0.365	-0.365	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.036	0.031	9.698	0.219	0.219	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.008	0.000	12.808	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.070	0.036	15.972	0.054	0.054	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.027	-0.033	19.334	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.048	-0.024	20.568	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.729	-0.825	19.347	-0.584	-0.584	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.008	0.000	16.119	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.925	0.947	19.450	0.284	0.284	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.846	-0.909	22.669	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.803	0.867	20.443	0.596	0.596	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.070	-0.026	18.410	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.057	-0.048	22.168	0.030	0.030	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.019	0.037	25.009	0.016	0.016	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.042	0.033	22.673	0.013	0.013	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.097	-0.067	24.621	0.019	0.019	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.927	0.971	26.258	0.268	0.268	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.048	0.029	26.092	0.023	0.023	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.071	-0.004	23.136	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.027	0.023	26.715	0.040	0.040	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.905	0.932	28.269	0.208	0.208	0.000	0.000	0.000	0.000
25	A	24	LYN	0	0.015	0.001	28.215	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.045	-0.010	28.893	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.002	-0.007	30.549	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.985	0.994	25.576	0.314	0.314	0.000	0.000	0.000	0.000
29	A	28	PRO	0	0.047	0.017	24.423	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.043	0.030	19.262	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.008	0.000	21.702	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.039	0.018	24.268	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.014	-0.025	20.661	0.023	0.023	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.016	0.008	18.590	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.039	-0.018	14.536	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.013	0.003	12.215	0.080	0.080	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.824	-0.924	10.779	-1.866	-1.866	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.030	-0.012	6.759	0.327	0.327	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.922	0.944	7.532	0.610	0.610	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.923	-0.956	8.447	-1.281	-1.281	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.032	-0.027	9.069	0.318	0.318	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.030	0.008	10.865	0.436	0.436	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.028	-0.006	10.922	-0.487	-0.487	0.000	0.000	0.000	0.000
44	A	43	TYR	0	-0.003	0.001	12.690	0.228	0.228	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.016	0.010	14.527	-0.152	-0.152	0.000	0.000	0.000	0.000
46	A	45	CYS	0	-0.052	-0.020	17.227	0.065	0.065	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.023	0.014	19.608	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.035	-0.040	22.598	0.016	0.016	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.753	-0.858	25.251	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.087	-0.058	26.360	0.026	0.026	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.921	-0.934	28.813	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.072	0.035	28.807	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.034	0.004	25.683	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.037	0.022	23.282	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.931	0.951	17.545	0.858	0.858	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.041	0.025	20.201	0.047	0.047	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.004	-0.022	17.364	-0.160	-0.160	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.036	-0.008	15.798	0.098	0.098	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.042	-0.025	16.569	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.032	-0.022	13.561	0.051	0.051	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.035	-0.011	14.994	0.040	0.040	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.947	-0.974	10.296	-0.453	-0.453	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.036	0.017	8.626	-0.170	-0.170	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.045	-0.021	4.506	0.184	0.344	-0.001	-0.012	-0.146	0.000
65	A	64	GLY	0	-0.040	-0.034	2.885	-2.105	-1.075	0.418	-0.593	-0.854	0.002
66	A	65	GLU	-1	-0.942	-0.963	2.465	-2.134	-0.795	0.130	-0.230	-1.239	-0.004
67	A	66	ALA	0	-0.041	-0.023	3.958	-2.539	-2.371	-0.001	-0.143	-0.024	-0.001
68	A	67	ARG	1	0.929	0.973	6.628	1.952	1.952	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.031	-0.011	9.084	0.238	0.238	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.041	0.021	12.577	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.006	0.016	14.544	0.074	0.074	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.000	0.002	17.184	0.011	0.011	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.096	0.042	20.879	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.948	-0.980	23.070	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.014	-0.012	20.806	0.009	0.009	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.060	0.039	16.928	0.023	0.023	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.025	0.011	20.715	0.012	0.012	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.862	0.918	23.847	0.212	0.212	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.005	0.018	17.237	0.021	0.021	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.012	-0.002	19.317	0.022	0.022	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.894	0.948	21.789	0.296	0.296	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.058	-0.024	23.889	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.046	-0.006	18.429	0.023	0.023	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.021	-0.008	21.502	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.906	-0.945	20.715	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.906	-0.934	22.058	-0.231	-0.231	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.058	-0.014	16.375	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.016	-0.030	14.732	0.062	0.062	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.958	-0.972	11.366	-0.327	-0.327	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.033	-0.021	9.974	0.126	0.126	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.020	-0.028	5.922	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.039	0.018	4.945	-0.225	-0.225	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.965	-0.972	6.184	1.464	1.464	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.048	-0.026	8.570	-0.337	-0.337	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.900	-0.944	8.725	0.277	0.277	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.047	-0.024	10.854	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.042	0.022	9.997	0.090	0.090	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.052	-0.032	10.028	0.085	0.085	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.002	-0.006	11.091	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.002	-0.009	12.565	0.120	0.120	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.029	0.020	15.121	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.078	0.044	18.192	0.024	0.024	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.042	-0.026	19.884	0.017	0.017	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.046	-0.018	20.351	0.029	0.029	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.011	-0.003	14.769	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.022	-0.001	16.658	0.030	0.030	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.942	0.968	13.844	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.031	-0.010	14.620	0.023	0.023	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.009	-0.002	14.581	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.033	-0.009	11.305	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.042	-0.028	14.403	0.117	0.117	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.035	0.018	14.518	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.050	0.013	14.042	0.046	0.046	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.978	-0.973	15.935	-0.615	-0.615	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.929	-0.967	17.239	-0.343	-0.343	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.064	-0.030	17.933	0.053	0.053	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.021	-0.011	19.083	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.915	-0.967	17.096	-1.020	-1.020	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.029	0.000	20.748	0.077	0.077	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.026	-0.020	22.459	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.039	0.007	24.712	0.025	0.025	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.018	-0.004	27.744	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.922	-0.976	30.635	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.056	-0.040	32.864	0.005	0.005	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.012	-0.017	35.548	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.006	0.024	38.622	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.083	-0.057	36.521	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.012	0.009	38.206	0.011	0.011	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.889	-0.941	35.772	-0.244	-0.244	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.046	-0.028	38.039	0.013	0.013	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.846	-0.926	38.305	-0.190	-0.190	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.001	-0.039	35.020	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.024	0.007	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.005	0.021	40.403	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.016	-0.012	37.343	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.954	-0.976	38.204	-0.183	-0.183	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.840	-0.921	39.982	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.066	-0.029	43.464	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.040	-0.026	39.129	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.865	-0.933	42.131	-0.155	-0.155	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.845	0.938	43.381	0.136	0.136	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.014	-0.011	44.673	0.008	0.008	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.008	0.004	39.523	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.073	-0.046	43.948	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.035	-0.015	46.048	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.003	0.018	44.165	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.005	0.001	46.188	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.924	0.945	43.625	0.128	0.128	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.884	-0.931	43.291	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.841	-0.934	38.651	-0.181	-0.181	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.058	-0.019	42.595	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.061	-0.012	45.212	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.943	0.949	42.679	0.147	0.147	0.000	0.000	0.000	0.000
154	A	153	ASN	0	0.009	-0.002	44.004	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.026	0.012	46.647	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.091	-0.033	40.916	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.014	-0.019	41.389	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.020	0.000	41.669	0.009	0.009	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.031	-0.014	42.368	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.052	0.002	38.114	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.804	-0.874	44.219	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.010	-0.011	42.426	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.042	0.016	46.550	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.827	0.908	48.227	0.126	0.126	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.032	-0.031	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.017	-0.004	48.084	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.023	0.024	42.586	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.833	0.891	46.694	0.123	0.123	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.014	0.005	42.529	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.015	-0.001	46.333	0.008	0.008	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.005	0.014	45.777	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	SER	0	0.003	-0.021	47.667	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.761	-0.877	48.800	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.043	-0.017	50.579	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.089	-0.044	53.813	0.006	0.006	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.816	0.890	50.244	0.118	0.118	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.032	-0.003	51.938	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.004	0.012	49.207	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.020	-0.009	50.068	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.052	0.028	47.462	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.875	-0.939	48.780	-0.121	-0.121	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.800	-0.888	47.102	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.060	-0.029	48.340	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.002	0.003	43.364	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.940	-0.958	43.968	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.046	-0.055	43.473	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.846	-0.896	44.632	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.944	-0.980	44.682	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.931	-0.956	46.155	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.065	-0.039	43.570	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.031	-0.003	44.941	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	PHE	0	0.012	0.008	39.357	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.015	0.024	42.276	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.022	0.022	36.236	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	194	SER	0	0.050	0.005	35.984	0.011	0.011	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.002	-0.006	38.051	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.735	0.839	30.353	0.296	0.296	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.022	-0.007	33.313	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	198	MET	0	0.027	0.028	34.093	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.928	0.964	35.242	0.199	0.199	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.829	-0.915	28.204	-0.380	-0.380	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.013	-0.007	31.878	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.030	0.002	33.915	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.083	-0.037	28.616	0.020	0.020	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.004	0.005	28.739	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.048	-0.024	30.909	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.900	-0.943	34.136	-0.217	-0.217	0.000	0.000	0.000	0.000
208	A	207	ASN	0	-0.168	-0.100	29.094	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	THR	0	0.019	0.018	29.433	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.036	-0.025	30.493	0.016	0.016	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.864	-0.929	29.970	-0.319	-0.319	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.002	0.002	33.034	0.006	0.006	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.010	0.011	35.477	0.010	0.010	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.056	0.042	32.896	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.007	0.001	32.610	0.019	0.019	0.000	0.000	0.000	0.000
216	A	215	VAL	0	-0.007	0.007	33.450	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.862	0.921	29.842	0.329	0.329	0.000	0.000	0.000	0.000
218	A	217	TYR	0	0.012	0.008	35.083	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.755	-0.853	33.893	-0.262	-0.262	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.018	0.001	37.254	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.859	0.926	32.475	0.269	0.269	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.833	0.906	27.697	0.371	0.371	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.077	0.042	34.128	0.009	0.009	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.039	-0.011	29.339	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.007	0.001	30.821	0.023	0.023	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.010	-0.026	28.333	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	226	THR	0	-0.011	-0.003	27.572	0.017	0.017	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.029	-0.012	25.675	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.831	-0.896	22.679	-0.558	-0.558	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.055	-0.033	22.373	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.880	-0.911	23.928	-0.397	-0.397	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.031	0.015	25.135	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.076	-0.024	26.975	0.026	0.026	0.000	0.000	0.000	0.000
234	A	233	MET	0	0.003	-0.001	29.411	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.868	0.930	31.763	0.281	0.281	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.027	0.022	34.229	0.004	0.004	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.028	-0.033	37.874	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.978	-0.972	40.268	-0.161	-0.161	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.070	-0.056	42.278	0.008	0.008	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.939	-0.953	45.499	-0.122	-0.122	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.002	-0.003	47.111	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.002	-0.008	48.845	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.858	-0.916	52.538	-0.103	-0.103	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.045	-0.093	51.501	0.007	0.007	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.950	0.975	53.335	0.117	0.117	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.870	0.946	57.611	0.093	0.093	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.046	-0.022	57.006	0.003	0.003	0.000	0.000	0.000	0.000
248	A	247	ILE	0	-0.027	-0.015	55.764	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.018	0.001	60.155	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.885	-0.943	62.840	-0.083	-0.083	0.000	0.000	0.000	0.000
251	A	250	THR	0	-0.108	-0.053	65.508	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	PHE	0	-0.009	0.001	67.629	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.805	0.877	69.345	0.061	0.061	0.000	0.000	0.000	0.000
254	A	253	THR	0	-0.025	-0.030	70.809	0.002	0.002	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.854	0.931	66.580	0.069	0.069	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.019	0.005	67.309	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	VAL	0	-0.001	0.002	65.744	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.008	0.001	63.958	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	0.121	0.082	63.201	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.876	0.920	53.595	0.097	0.097	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.843	0.912	58.877	0.073	0.073	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.789	-0.909	60.141	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.064	0.032	61.491	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.934	0.978	55.566	0.087	0.087	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.994	-1.009	59.581	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.024	-0.027	61.525	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.022	-0.004	59.662	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.892	0.936	54.361	0.085	0.085	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.877	0.938	60.314	0.063	0.063	0.000	0.000	0.000	0.000
270	A	269	VAL	0	0.015	0.004	63.578	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	MET	0	-0.012	-0.003	57.480	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	VAL	0	-0.035	0.000	61.247	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.034	-0.016	62.688	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.016	0.007	61.896	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.034	-0.028	58.461	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	LYS	1	0.867	0.946	59.804	0.060	0.060	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.017	0.008	61.997	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.030	0.000	62.726	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.855	-0.915	58.568	-0.079	-0.079	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.028	-0.023	61.543	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.004	0.010	63.197	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	LYS	1	0.872	0.944	65.754	0.052	0.052	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.041	0.002	63.793	0.001	0.001	0.000	0.000	0.000	0.000
284	A	283	GLU	-1	-0.883	-0.958	69.527	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	284	ILE	0	0.005	-0.003	69.114	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.899	-0.951	73.260	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.891	-0.936	75.405	-0.053	-0.053	0.000	0.000	0.000	0.000
288	A	287	ASN	0	-0.001	0.001	75.943	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	VAL	0	0.037	0.029	73.418	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	289	MET	0	0.002	0.025	66.586	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.911	0.963	71.359	0.049	0.049	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.033	-0.009	65.123	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.019	-0.019	69.110	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.030	-0.022	65.662	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	294	LYS	1	0.965	0.968	68.255	0.052	0.052	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.016	-0.007	66.776	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	296	PRO	0	0.017	0.001	68.442	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.910	-0.958	68.788	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	298	TYR	0	-0.083	-0.043	65.056	0.001	0.001	0.000	0.000	0.000	0.000
300	A	299	GLY	0	0.024	0.022	69.540	0.001	0.001	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.973	-0.989	70.586	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	301	VAL	0	-0.027	0.004	66.978	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.022	-0.027	70.380	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.822	-0.878	67.732	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.941	-0.961	70.402	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	305	VAL	0	-0.045	-0.022	67.204	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.914	-0.959	70.449	-0.052	-0.052	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.035	-0.016	68.921	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.017	-0.002	70.293	0.003	0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.757	0.852	70.696	0.051	0.051	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.899	-0.931	71.838	-0.060	-0.060	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.031	-0.029	73.362	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.927	-0.966	75.240	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.850	-0.893	74.796	-0.052	-0.052	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.044	-0.021	69.897	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.006	-0.001	72.775	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	ILE	0	-0.035	-0.020	66.791	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	ALA	0	-0.004	0.014	66.736	0.000	0.000	0.000	0.000	0.000	0.000
319	A	318	PHE	0	0.050	0.026	61.515	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	319	ASN	0	0.062	0.029	56.733	0.003	0.003	0.000	0.000	0.000	0.000
321	A	320	PRO	0	0.016	0.007	59.346	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	321	LYS	1	0.851	0.908	54.515	0.080	0.080	0.000	0.000	0.000	0.000
323	A	322	PHE	0	-0.009	-0.003	52.979	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.021	0.030	55.577	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.868	-0.968	54.245	-0.092	-0.092	0.000	0.000	0.000	0.000
326	A	325	ASP	-1	-0.876	-0.938	51.437	-0.113	-0.113	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.038	0.041	51.908	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.003	0.012	53.531	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	328	LYS	1	0.824	0.906	49.836	0.107	0.107	0.000	0.000	0.000	0.000
330	A	329	HIS	1	0.842	0.919	46.376	0.128	0.128	0.000	0.000	0.000	0.000
331	A	330	ILE	0	-0.003	0.035	50.630	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.883	-0.964	48.983	-0.123	-0.123	0.000	0.000	0.000	0.000
333	A	332	THR	0	-0.028	-0.016	53.559	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.963	-0.996	57.177	-0.078	-0.078	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.876	-0.930	59.778	-0.069	-0.069	0.000	0.000	0.000	0.000
336	A	335	ILE	0	-0.059	-0.016	58.581	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	336	GLU	-1	-0.787	-0.907	61.407	-0.073	-0.073	0.000	0.000	0.000	0.000
338	A	337	MET	0	-0.058	-0.032	62.032	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	338	ASN	0	0.011	0.034	63.190	0.005	0.005	0.000	0.000	0.000	0.000
340	A	339	PHE	0	0.055	-0.003	64.979	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	VAL	0	0.024	0.021	67.443	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	ASP	-1	-0.795	-0.880	69.228	-0.059	-0.059	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.002	-0.019	69.016	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	343	THR	0	-0.075	-0.054	67.962	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	SER	0	0.018	0.018	66.049	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	345	PRO	0	-0.010	-0.013	60.987	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	CYS	0	-0.042	0.010	61.980	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	GLN	0	0.017	0.001	59.339	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	348	ILE	0	-0.012	-0.019	58.228	0.003	0.003	0.000	0.000	0.000	0.000
350	A	349	ASN	0	-0.005	-0.011	57.595	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	350	PRO	0	0.043	0.020	55.310	0.003	0.003	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.013	0.003	58.376	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	ASP	-1	-0.911	-0.960	60.645	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.050	-0.015	54.909	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	354	SER	0	-0.007	-0.008	57.075	0.000	0.000	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.053	0.025	53.205	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	356	TYR	0	-0.061	-0.048	48.298	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	357	LEU	0	-0.044	-0.015	53.407	0.006	0.006	0.000	0.000	0.000	0.000
359	A	358	TYR	0	-0.050	-0.033	50.111	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	359	ILE	0	0.021	0.025	55.460	0.004	0.004	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.033	-0.024	56.211	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	361	MET	0	0.010	0.016	58.323	0.003	0.003	0.000	0.000	0.000	0.000
363	A	362	PRO	0	0.038	0.031	60.681	0.000	0.000	0.000	0.000	0.000	0.000
364	A	363	ILE	0	-0.074	-0.042	61.985	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	ARG	1	0.862	0.915	64.217	0.072	0.072	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.021	0.014	67.960	0.000	0.000	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.014	0.000	70.411	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)