FMO DATABASE

FMODB ID: 7288K

Calculation Name: 1P4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P4X

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0R2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3453361.487692
FMO2-HF: Nuclear repulsion	3349058.354974
FMO2-HF: Total energy	-104303.132718
FMO2-MP2: Total energy	-104609.021512

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.
-11.276	-7.525	13.928	-5	-12.678	-0.023

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 : -0.039 / q_NPA : -0.008

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	TYR	0	-0.036	-0.052	3.831	-1.724	0.324	-0.028	-1.072	-0.947	0.003
4	A	4	ASN	0	-0.105	-0.060	4.457	1.522	1.632	-0.001	-0.004	-0.104	0.000
5	A	5	ASN	0	0.069	0.033	7.865	-0.238	-0.238	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.012	-0.031	11.183	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.716	-0.812	14.362	0.467	0.467	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.909	0.936	16.235	-0.206	-0.206	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.003	0.019	12.424	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.945	0.985	9.479	-0.858	-0.858	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.822	-0.904	13.315	0.382	0.382	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.060	-0.020	14.687	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.006	0.000	9.581	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.007	0.001	11.452	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.019	0.005	13.483	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.843	-0.922	14.960	0.201	0.201	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.012	-0.008	12.168	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.046	-0.046	14.144	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.004	0.003	16.492	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.069	-0.020	15.269	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.840	0.899	13.145	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.048	0.030	17.659	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.905	0.945	21.037	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.917	0.955	16.697	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.960	0.988	21.528	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.046	0.026	23.040	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.886	0.943	25.542	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.069	-0.047	25.555	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.878	-0.922	27.961	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.074	-0.016	30.030	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.868	-0.933	32.154	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.137	-0.032	34.036	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.007	-0.010	31.269	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.060	0.010	25.344	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.860	0.944	29.364	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.816	-0.937	31.145	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.078	0.028	31.008	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.029	0.002	27.474	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.040	-0.016	32.027	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.018	0.004	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.026	0.010	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.022	-0.021	34.946	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.028	36.169	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.012	0.015	37.629	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.005	0.013	34.839	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.001	-0.035	38.663	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.049	0.037	41.745	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.924	-0.944	45.379	0.049	0.049	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.042	-0.010	46.343	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.043	-0.037	48.379	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.089	0.051	42.331	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.019	44.910	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.060	-0.002	40.037	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYN	0	-0.005	-0.003	41.622	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.919	0.971	40.471	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.022	0.000	37.135	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.098	-0.062	36.837	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.013	-0.003	36.089	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.878	-0.922	35.621	0.083	0.083	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.017	-0.002	32.311	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.029	-0.031	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.037	-0.017	28.906	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	1.025	1.014	30.122	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.104	0.041	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.002	-0.009	35.651	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.966	-0.966	32.264	0.078	0.078	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.039	0.001	34.702	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.004	0.001	37.224	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.022	-0.008	38.234	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.015	0.003	34.741	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.042	0.047	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.921	0.954	41.413	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	0.021	38.849	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.039	0.008	38.188	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.017	-0.004	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.917	0.962	44.690	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.084	-0.047	42.125	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.011	-0.008	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.011	0.008	40.183	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	0.007	42.655	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.052	0.027	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.911	0.966	45.959	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.024	0.016	49.494	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.977	0.977	51.226	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.007	-0.001	51.487	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.989	0.979	53.409	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.052	0.045	54.080	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.825	-0.894	51.693	0.039	0.039	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.922	-0.965	52.652	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.866	0.936	49.925	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.066	-0.052	48.070	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.076	-0.058	46.661	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.001	0.014	47.421	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.035	-0.011	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.037	-0.023	47.186	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.028	-0.005	43.920	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.014	0.009	48.020	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.858	-0.944	49.079	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.923	-0.952	49.252	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.032	-0.026	46.652	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.908	0.944	42.816	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.844	-0.908	44.070	0.038	0.038	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.923	0.980	43.519	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.082	-0.056	39.759	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.061	0.032	39.647	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.894	-0.923	39.215	0.032	0.032	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.883	0.942	35.796	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.033	-0.033	34.423	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.037	0.018	34.390	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.023	-0.010	33.536	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.035	-0.028	28.000	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.778	-0.889	30.016	0.072	0.072	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.027	-0.006	29.543	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.024	-0.016	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.016	0.000	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.978	0.996	24.720	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.028	-0.036	25.184	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.049	-0.016	18.723	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.054	0.017	20.640	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.030	-0.003	20.393	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.034	-0.010	21.617	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.846	-0.902	16.728	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.016	0.024	11.710	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.029	-0.018	13.997	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.966	-0.987	9.708	0.418	0.418	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.046	-0.031	13.045	0.051	0.051	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	-0.011	14.487	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.023	-0.011	16.020	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.049	-0.020	16.898	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.055	0.036	19.267	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.859	0.931	20.193	-0.177	-0.177	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.871	-0.919	25.250	0.089	0.089	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.012	-0.013	27.847	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.885	0.958	29.551	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.792	-0.910	24.666	0.151	0.151	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.030	-0.022	23.644	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.045	-0.022	25.952	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.072	0.017	27.158	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.042	0.020	21.051	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.042	-0.019	22.989	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.007	0.009	24.480	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.033	0.016	18.690	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.031	-0.024	19.436	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.066	-0.034	21.380	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.046	0.016	23.835	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.034	0.018	15.668	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.821	0.907	19.017	-0.220	-0.220	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.061	-0.038	21.394	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.021	0.020	21.462	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.022	0.002	17.629	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.911	0.948	20.860	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.901	0.969	23.427	-0.129	-0.129	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.005	-0.012	23.093	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.006	0.023	17.810	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.001	-0.001	21.066	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.011	0.008	14.976	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.013	-0.019	16.824	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.055	-0.008	15.791	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.023	-0.003	13.069	0.043	0.043	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.830	-0.912	12.068	0.306	0.306	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.050	0.031	11.679	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.015	-0.006	9.333	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.017	-0.023	7.269	0.116	0.116	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.020	0.021	6.901	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.041	0.032	8.163	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.024	-0.021	3.034	-0.577	0.004	0.097	-0.105	-0.573	0.000
167	A	167	ILE	0	0.015	0.000	2.795	-0.925	-0.284	0.096	-0.144	-0.594	-0.001
168	A	168	THR	0	0.070	-0.014	4.598	-0.235	-0.189	-0.001	-0.002	-0.042	0.000
169	A	169	SER	0	-0.094	-0.038	5.464	0.129	0.129	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.072	-0.037	2.481	-2.272	-2.389	4.745	-1.316	-3.312	-0.016
171	A	171	ASN	0	0.006	0.009	5.375	-0.124	-0.094	-0.001	-0.001	-0.028	0.000
172	A	172	LYS	1	0.890	0.928	8.526	0.022	0.022	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.027	0.008	5.863	0.018	0.018	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.028	-0.013	6.196	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.005	0.008	2.142	1.042	-2.665	8.207	-0.816	-3.683	-0.001
176	A	176	LEU	0	0.005	0.005	4.016	0.517	0.687	0.000	-0.024	-0.146	0.000
177	A	177	LEU	0	0.008	-0.008	5.573	0.496	0.496	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.928	0.950	7.480	0.878	0.878	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.824	-0.903	2.525	-2.750	-2.173	0.320	-0.209	-0.688	-0.001
180	A	180	LEU	0	-0.019	-0.004	3.724	-1.435	-0.232	0.200	-0.404	-0.999	0.001
181	A	181	ILE	0	-0.105	-0.090	4.688	-0.632	-0.635	0.002	0.056	-0.055	0.000
182	A	182	GLU	-1	-0.945	-0.956	6.065	-0.792	-0.792	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.017	0.008	2.913	-3.921	-1.794	0.293	-0.955	-1.466	-0.008
184	A	184	ILE	0	-0.086	-0.027	5.262	0.165	0.210	-0.001	-0.004	-0.041	0.000
185	A	185	HIS	0	0.027	0.008	8.290	-0.150	-0.150	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.039	-0.014	10.814	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	187	LYS	1	1.024	1.006	11.955	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.097	0.041	13.230	0.063	0.063	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.015	-0.010	14.250	0.031	0.031	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.018	-0.009	15.320	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.065	0.035	9.549	0.040	0.040	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.020	0.012	12.408	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.892	0.947	14.039	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.029	12.644	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.070	0.025	8.227	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.034	-0.016	12.363	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.018	-0.005	15.854	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.022	0.014	10.836	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.943	0.981	14.134	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.891	0.952	15.179	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.064	-0.052	17.743	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.052	0.043	17.364	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.027	-0.011	13.132	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.017	-0.003	8.649	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.025	0.022	11.404	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.865	0.920	10.745	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.889	-0.944	12.396	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.892	0.946	13.019	0.097	0.097	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.014	0.022	14.432	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.057	0.005	15.738	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.874	-0.917	18.584	-0.160	-0.160	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.883	-0.947	16.196	-0.330	-0.330	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.902	-0.955	16.503	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.864	0.942	14.998	0.237	0.237	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.860	0.933	11.602	0.560	0.560	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.045	-0.029	11.166	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.023	-0.005	8.843	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.040	-0.027	6.327	0.134	0.134	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.022	-0.015	6.573	-0.216	-0.216	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.013	0.048	8.047	0.112	0.112	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.830	-0.909	10.927	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.859	-0.937	14.286	0.032	0.032	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.084	0.056	16.264	0.017	0.017	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.019	-0.016	13.478	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.019	-0.026	9.736	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.846	-0.913	13.188	0.116	0.116	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.034	-0.011	16.448	0.020	0.020	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.012	-0.019	11.910	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.850	-0.929	12.761	0.248	0.248	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.008	-0.004	14.874	0.014	0.014	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.003	0.009	15.386	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.041	10.669	0.020	0.020	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.015	0.009	15.320	0.014	0.014	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.026	-0.015	18.458	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.028	-0.015	17.288	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.026	-0.022	15.903	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.023	-0.002	19.595	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.042	-0.009	21.831	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.088	-0.030	19.035	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.000	-0.004	23.349	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.944	-0.961	25.230	0.154	0.154	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.927	0.963	26.575	-0.144	-0.144	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.872	-0.940	27.736	0.148	0.148	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.038	-0.037	20.758	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.002	-0.011	21.229	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.873	0.939	25.185	-0.158	-0.158	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.010	0.004	26.236	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.054	-0.002	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.036	-0.011	31.817	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.884	-0.952	31.620	0.114	0.114	0.000	0.000	0.000	0.000

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