FMO DATABASE

FMODB ID: ZYQ6N

Calculation Name: 4PVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PVC

Chain ID: A

ChEMBL ID:

UniProt ID: Q12068

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5418140.870423
FMO2-HF: Nuclear repulsion	5284601.147086
FMO2-HF: Total energy	-133539.723337
FMO2-MP2: Total energy	-133931.164853

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:1:MET)

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

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.
-17.891	-9.628	10.913	-5.392	-13.782	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.016

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	3	VAL	0	-0.003	0.007	3.302	-4.704	-2.385	0.112	-1.039	-1.392	-0.002
4	A	4	PHE	0	0.021	0.001	4.981	0.465	0.526	-0.001	-0.005	-0.056	0.000
5	A	5	VAL	0	0.013	0.000	8.331	0.022	0.022	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.021	-0.008	11.236	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.003	0.001	14.528	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.025	0.002	14.345	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.012	-0.007	16.038	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.003	-0.001	19.031	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.006	-0.012	19.583	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.059	0.016	16.849	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.007	0.012	15.338	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.015	0.008	14.848	0.078	0.078	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.006	-0.013	16.007	0.086	0.086	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.037	-0.006	10.990	0.062	0.062	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.007	-0.004	11.256	0.126	0.126	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.782	-0.887	11.678	0.675	0.675	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.050	-0.026	12.182	0.073	0.073	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.001	0.006	5.986	0.131	0.131	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.020	-0.011	7.901	0.292	0.292	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.803	0.889	9.848	-0.501	-0.501	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.925	-0.957	8.406	1.124	1.124	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.842	-0.904	7.299	1.760	1.760	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.029	0.001	2.374	-1.829	-0.387	2.539	-0.951	-3.030	-0.003
26	A	26	LYS	1	0.814	0.892	3.598	-5.569	-4.210	0.047	-0.621	-0.784	0.004
27	A	27	VAL	0	-0.004	-0.002	5.208	-0.641	-0.641	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.024	0.019	7.963	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.051	0.020	10.390	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.012	0.001	13.111	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.036	0.012	16.202	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.900	0.963	19.815	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.059	-0.080	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.045	0.004	22.750	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.748	-0.841	24.053	0.084	0.084	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.841	0.933	23.145	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.008	0.007	19.926	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.829	-0.910	20.191	0.168	0.168	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.049	-0.041	22.461	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.019	-0.005	16.762	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.020	-0.003	16.494	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.959	-0.964	18.586	0.246	0.246	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.042	-0.013	20.878	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.033	-0.026	15.831	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.026	-0.007	17.262	0.062	0.062	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.058	-0.038	18.290	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.044	0.025	12.660	0.096	0.096	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.063	0.029	13.616	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.749	0.868	6.689	-2.558	-2.558	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.048	-0.024	9.009	0.229	0.229	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.007	0.009	11.309	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.033	0.001	13.296	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.786	-0.866	14.611	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.010	-0.011	17.154	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.002	-0.003	17.536	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.023	-0.013	20.687	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.833	-0.896	23.697	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.014	-0.012	19.933	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.020	-0.012	22.107	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.871	0.936	24.773	0.071	0.071	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.028	-0.001	23.187	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.888	-0.932	21.987	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.038	-0.012	20.814	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.010	-0.030	15.461	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.754	-0.866	16.327	-0.361	-0.361	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.028	-0.011	17.481	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.002	0.005	12.351	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.056	0.011	9.610	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	0.022	13.531	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.779	0.874	14.257	0.042	0.042	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.029	-0.023	10.036	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.049	0.035	9.520	-0.243	-0.243	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.954	0.984	9.226	0.166	0.166	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.839	-0.894	4.586	-0.511	-0.405	-0.001	-0.015	-0.089	0.000
75	A	75	ILE	0	-0.006	0.026	4.731	-1.435	-1.425	-0.001	-0.037	0.028	0.000
76	A	76	LYS	1	0.890	0.951	2.121	2.705	3.535	4.477	-1.391	-3.916	-0.002
77	A	77	ILE	0	-0.003	0.012	2.468	-0.853	-0.327	3.540	-0.706	-3.360	-0.003
78	A	78	VAL	0	0.014	0.009	4.876	0.230	0.244	-0.001	-0.008	-0.004	0.000
79	A	79	LEU	0	-0.003	-0.001	7.844	0.135	0.135	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.010	0.012	10.645	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.011	-0.015	13.942	0.036	0.036	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.053	-0.011	16.434	0.021	0.021	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.002	-0.015	18.867	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.018	0.010	22.340	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.035	-0.019	25.217	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.053	-0.018	27.225	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.024	-0.006	30.307	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.781	-0.903	32.841	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.050	-0.032	36.254	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.048	-0.006	38.612	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.845	-0.917	38.754	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.047	0.015	36.214	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.827	-0.898	34.616	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.767	0.845	33.847	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.811	-0.878	33.454	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.041	-0.028	30.190	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.043	-0.023	29.900	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.016	0.009	29.318	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.007	0.005	27.848	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.011	0.000	25.456	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.011	0.000	24.197	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.010	-0.005	23.772	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.006	-0.002	22.139	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.032	0.000	18.688	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.961	0.966	18.968	0.198	0.198	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.029	0.024	20.128	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.008	-0.004	13.096	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.002	0.012	14.392	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.033	0.013	16.308	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.025	-0.030	16.108	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.050	-0.016	11.355	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.886	0.935	13.897	0.333	0.333	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.823	0.913	16.124	0.287	0.287	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.062	-0.053	15.294	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.022	-0.010	10.412	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.031	0.037	10.928	-0.185	-0.185	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.912	-0.957	11.701	-1.038	-1.038	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.055	-0.049	7.735	-0.116	-0.116	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	-0.013	6.098	-0.845	-0.845	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.881	-0.940	3.337	-6.510	-5.412	0.105	-0.477	-0.726	-0.003
121	A	121	ARG	1	0.806	0.904	5.465	1.354	1.354	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.017	0.014	6.979	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.001	-0.007	9.394	0.093	0.093	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.010	-0.004	11.858	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.009	-0.021	15.429	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.072	-0.054	17.751	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.013	-0.031	20.933	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.004	-0.003	24.060	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.016	26.626	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.020	0.008	25.046	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.088	-0.030	25.633	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.014	0.004	28.218	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.756	-0.882	31.714	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.010	0.004	35.213	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.001	-0.002	36.586	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.860	0.912	38.215	0.039	0.039	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.733	-0.828	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.000	-0.006	37.732	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.849	-0.901	40.659	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.909	0.942	40.195	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.113	-0.056	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.005	0.006	37.997	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.023	-0.026	32.794	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.001	0.012	30.932	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.007	-0.016	28.126	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.755	-0.868	22.441	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.932	-0.950	24.734	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.025	0.002	26.979	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.001	0.000	23.241	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.017	0.014	29.357	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.018	0.007	31.591	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.010	0.018	34.131	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.014	-0.022	33.694	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.012	-0.026	30.127	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.791	-0.886	35.087	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.026	-0.029	38.381	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.082	-0.022	34.958	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.033	-0.036	36.969	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.042	-0.006	38.870	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.798	-0.880	39.601	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.058	0.017	37.691	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.008	0.005	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.022	-0.040	34.732	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.041	0.048	34.580	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.005	0.004	27.437	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.048	-0.028	30.164	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.037	0.014	29.872	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.058	-0.047	29.064	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.919	0.956	22.360	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.810	0.905	25.068	0.076	0.076	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.004	-0.018	25.878	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.010	0.018	22.948	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.696	-0.802	20.413	-0.156	-0.156	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.784	0.881	21.443	0.133	0.133	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.016	0.011	22.859	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.000	-0.003	17.543	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.058	-0.045	16.612	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.746	-0.857	20.058	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.000	0.008	16.574	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.022	0.003	14.554	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-1.007	-1.015	18.009	-0.275	-0.275	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.953	-0.969	21.185	-0.255	-0.255	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.063	-0.031	18.732	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.951	0.982	17.000	0.361	0.361	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.878	-0.930	17.081	-0.445	-0.445	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.152	-0.073	18.172	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.042	-0.028	13.370	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.857	0.949	6.904	2.474	2.474	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.066	-0.026	9.046	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.869	-0.938	9.309	-0.504	-0.504	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.050	-0.023	10.327	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.042	-0.031	12.474	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.027	14.055	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.009	0.002	15.062	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.054	-0.060	17.903	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.008	0.000	20.591	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.034	0.005	23.202	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.009	0.003	26.438	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.020	-0.009	22.723	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.038	0.013	26.009	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.080	0.031	25.495	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.013	0.007	24.230	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.006	-0.020	23.852	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.024	0.018	18.116	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.008	0.000	19.019	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.816	-0.912	24.354	0.170	0.170	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.812	0.900	24.239	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.807	-0.904	24.478	0.175	0.175	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.018	0.018	28.156	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.868	0.957	30.632	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.945	0.950	30.632	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.004	-0.008	26.496	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.008	0.042	27.313	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.010	0.009	26.028	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.026	-0.001	28.373	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.014	-0.004	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	CYS	0	0.006	0.005	27.981	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.830	-0.895	31.059	0.067	0.067	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.004	0.006	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.005	0.009	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	-0.034	34.817	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.057	-0.016	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.022	-0.004	38.071	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.075	-0.026	36.691	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.740	0.853	38.722	-0.067	-0.067	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.018	0.021	43.161	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.041	-0.002	45.624	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.051	-0.034	49.157	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.969	-0.986	50.707	0.027	0.027	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.847	-0.891	47.943	0.032	0.032	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.851	0.904	48.469	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.002	-0.006	43.107	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.011	-0.006	41.149	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.876	-0.928	42.434	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.021	-0.014	35.239	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.020	0.008	37.131	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.043	0.021	33.487	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.000	0.010	30.128	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.040	0.009	28.703	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.009	-0.021	22.718	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.711	-0.787	23.416	0.182	0.182	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.025	-0.005	20.359	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.732	0.810	19.041	-0.188	-0.188	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.784	-0.879	18.121	0.235	0.235	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.006	-0.005	18.161	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.022	0.017	15.161	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.981	0.987	13.568	-0.476	-0.476	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.008	-0.009	13.395	0.051	0.051	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.012	0.005	12.212	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.009	0.011	8.911	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.010	0.002	9.066	0.062	0.062	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.022	-0.019	10.952	-0.089	-0.089	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.007	0.014	3.824	-0.740	-0.242	0.097	-0.142	-0.453	0.001
254	A	254	GLN	0	-0.079	-0.046	6.252	-0.648	-0.648	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.820	0.917	7.455	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.996	1.005	9.914	0.553	0.553	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.845	-0.934	11.188	-0.109	-0.109	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.024	-0.017	11.330	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.012	9.845	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.035	0.023	12.974	0.051	0.051	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.078	-0.017	15.618	0.079	0.079	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.855	0.900	17.101	0.108	0.108	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.041	-0.025	15.387	0.016	0.016	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.034	0.023	19.628	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.027	-0.003	18.964	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.060	0.006	22.247	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.854	-0.896	25.787	0.071	0.071	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.027	0.015	27.528	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.754	0.848	31.161	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.031	-0.023	32.280	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.001	-0.020	35.683	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.023	-0.001	36.027	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.004	0.009	39.582	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.688	-0.801	37.691	0.042	0.042	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.001	-0.002	35.331	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.033	0.006	37.842	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.761	-0.864	41.211	0.046	0.046	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.014	0.003	35.245	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.019	-0.009	36.876	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.015	-0.029	39.910	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.935	-0.954	41.255	0.063	0.063	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.798	-0.859	37.484	0.086	0.086	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.041	-0.015	35.291	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.013	-0.017	41.421	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.021	-0.005	41.598	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.016	0.016	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.911	0.947	44.173	-0.063	-0.063	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.041	-0.017	46.644	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.072	-0.040	46.918	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.011	0.028	42.700	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.014	0.005	45.442	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.016	0.009	46.388	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.011	0.011	47.135	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.887	0.932	47.485	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.030	0.020	45.858	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.009	0.000	44.110	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.098	-0.063	45.116	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.034	0.023	41.503	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.011	-0.021	37.696	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.113	-0.082	35.886	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	HIS	0	-0.004	0.014	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.080	-0.035	41.457	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.006	-0.002	39.470	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.009	-0.024	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.032	0.030	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.009	0.016	36.435	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.013	-0.005	33.608	0.007	0.007	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.020	-0.004	27.640	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.808	-0.899	29.823	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.017	-0.022	24.544	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.855	0.900	24.906	0.025	0.025	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.890	0.948	20.981	0.124	0.124	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.036	-0.027	20.515	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.748	0.871	20.174	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.915	0.962	21.386	0.044	0.044	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.032	-0.013	17.159	0.009	0.009	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.011	0.015	15.645	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.023	-0.006	16.891	0.041	0.041	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.036	-0.018	16.439	0.026	0.026	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.923	0.956	20.263	-0.108	-0.108	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.006	-0.005	20.163	0.016	0.016	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.909	0.954	21.245	-0.234	-0.234	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.042	-0.040	26.517	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.027	0.008	30.030	0.008	0.008	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.889	0.939	32.147	-0.075	-0.075	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.824	-0.909	28.256	0.144	0.144	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.026	-0.032	26.815	0.004	0.004	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.015	0.017	29.084	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	ASH	0	-0.045	-0.067	32.379	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.789	-0.871	27.491	0.173	0.173	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.062	-0.042	29.671	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.043	0.011	30.567	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.022	-0.022	32.171	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.037	-0.028	26.129	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.023	0.007	31.570	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.035	0.015	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.909	0.947	31.366	-0.156	-0.156	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.020	-0.004	32.231	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.910	-0.949	34.876	0.077	0.077	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.025	-0.006	37.828	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.886	0.950	39.551	-0.079	-0.079	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.018	-0.001	37.234	-0.002	-0.002	0.000	0.000	0.000	0.000

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