FMO DATABASE

FMODB ID: 6NJJZ

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3460171.534762
FMO2-HF: Nuclear repulsion	3355865.595644
FMO2-HF: Total energy	-104305.939118
FMO2-MP2: Total energy	-104611.520407

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.
-14.552	-6.072	10.709	-5.205	-13.985	-0.029

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 : -0.043 / q_NPA : -0.014

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	-0.032	3.837	-1.738	0.055	-0.014	-0.831	-0.948	0.002
4	A	4	ASN	0	-0.054	-0.041	4.259	1.015	1.089	-0.001	-0.008	-0.066	0.000
5	A	5	ASN	0	0.022	0.027	7.702	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.011	-0.026	11.267	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.717	-0.829	13.718	0.351	0.351	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.880	0.928	15.706	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	0.008	11.452	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.917	0.965	10.495	-0.478	-0.478	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.811	-0.899	12.801	0.268	0.268	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.037	-0.012	13.882	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.003	-0.002	8.842	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.006	0.005	11.408	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.024	0.020	13.729	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.804	-0.891	14.684	0.209	0.209	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	-0.006	12.143	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.031	-0.036	14.137	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.022	-0.006	16.805	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.082	-0.037	15.113	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.818	0.869	13.371	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.072	0.034	17.512	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.920	0.954	21.021	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.896	0.944	16.721	0.069	0.069	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.899	0.959	21.011	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.041	0.030	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.906	0.955	25.412	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.077	-0.046	25.396	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.886	-0.927	27.631	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.017	-0.009	30.195	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.923	-0.944	32.270	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.093	-0.016	33.520	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.058	-0.065	30.851	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.060	0.009	25.204	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.798	0.901	29.393	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.762	-0.841	31.332	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.084	0.037	31.298	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.013	0.014	27.484	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.023	-0.019	32.107	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.006	-0.005	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.025	-0.009	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.079	-0.073	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.055	-0.026	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.016	0.023	37.892	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.017	0.000	34.501	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.002	-0.023	38.881	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.020	0.001	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.869	-0.915	45.579	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.007	0.009	46.221	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.078	-0.065	47.818	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.068	0.042	42.175	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.014	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	-0.027	39.853	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LYN	0	0.026	0.009	41.096	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.857	0.921	39.898	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.008	0.013	37.141	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.072	-0.053	36.332	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.031	-0.014	35.346	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.767	-0.827	35.398	0.065	0.065	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.027	-0.014	31.754	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.064	-0.048	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.005	-0.004	28.805	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.902	0.940	30.701	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.078	0.032	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.008	-0.038	34.672	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.859	-0.885	31.941	0.075	0.075	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.067	0.035	34.251	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.004	0.009	36.855	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.039	0.002	37.788	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.029	0.013	33.580	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.039	0.026	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.903	0.959	41.094	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.012	38.412	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.018	0.008	38.081	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.003	0.003	41.817	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.853	0.931	44.080	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.010	-0.003	41.884	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.033	0.011	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.018	0.011	40.401	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.019	0.016	42.557	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.033	0.024	45.970	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.892	0.944	46.421	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.006	0.010	49.004	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.806	0.871	50.638	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.022	-0.028	51.063	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.977	0.981	52.895	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.058	0.036	54.185	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.770	-0.843	50.730	0.035	0.035	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.781	-0.869	52.221	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.811	0.893	49.307	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.042	-0.023	47.914	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.036	-0.031	46.163	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.036	0.031	46.918	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.006	-0.007	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.034	-0.008	46.695	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.028	0.014	44.203	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.040	0.019	48.393	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.831	-0.930	49.309	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.941	-0.962	49.014	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.047	-0.030	46.969	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.856	0.913	43.629	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.870	-0.930	44.087	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.868	0.941	43.579	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.080	-0.048	39.717	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.043	0.031	39.743	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.906	-0.939	39.519	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.881	0.922	36.027	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.028	-0.015	34.756	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.042	0.014	34.500	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.022	-0.011	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.020	-0.011	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.766	-0.872	30.080	0.044	0.044	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.061	-0.030	29.798	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.017	-0.014	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.038	-0.005	24.901	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.986	0.996	25.005	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.006	-0.011	25.679	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.037	-0.008	18.518	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.024	-0.002	20.914	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.026	-0.001	20.813	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.021	0.001	21.745	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.793	-0.872	16.548	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.017	0.002	11.624	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.041	-0.025	13.935	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.886	-0.920	10.100	0.307	0.307	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.009	-0.032	12.634	0.059	0.059	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.037	-0.009	15.060	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.031	-0.006	16.613	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.046	0.000	17.075	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.029	-0.001	19.580	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.823	0.903	22.272	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.836	-0.908	25.448	0.058	0.058	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.022	-0.031	27.887	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.856	0.912	30.039	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.770	-0.877	25.084	0.107	0.107	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.006	-0.020	23.877	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.044	-0.014	26.120	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.044	0.007	27.423	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.046	0.024	21.518	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.034	-0.010	22.590	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.008	0.019	23.988	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.053	0.019	18.256	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.059	-0.038	19.112	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.060	-0.034	20.794	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.045	0.018	23.428	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.046	0.026	14.886	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.769	0.863	18.321	-0.223	-0.223	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.053	-0.042	20.921	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.021	0.029	20.898	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.007	0.002	16.776	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.885	0.946	20.273	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.901	0.962	22.890	-0.121	-0.121	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.001	-0.004	22.590	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.007	0.014	17.343	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.004	0.003	21.008	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.028	0.007	14.744	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.055	16.876	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.065	0.006	15.547	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.042	0.007	13.202	0.053	0.053	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.765	-0.851	11.828	0.382	0.382	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.070	0.030	11.472	0.059	0.059	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.017	-0.025	9.029	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.018	-0.011	7.177	0.135	0.135	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.031	0.022	6.581	0.071	0.071	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.027	0.039	7.961	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.023	-0.017	2.463	-0.829	-0.262	0.819	-0.206	-1.180	-0.001
167	A	167	ILE	0	0.006	-0.001	3.552	-1.090	-0.560	0.010	-0.175	-0.364	-0.001
168	A	168	THR	0	0.057	0.011	4.774	-0.246	-0.214	-0.001	0.000	-0.031	0.000
169	A	169	SER	0	-0.033	-0.004	5.145	0.057	0.057	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.048	-0.039	2.608	-1.547	-0.877	3.357	-1.048	-2.980	-0.015
171	A	171	ASN	0	-0.031	-0.008	5.625	0.031	0.031	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.844	0.916	9.269	-0.056	-0.056	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.069	-0.019	6.290	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.018	-0.010	6.690	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.013	-0.005	2.439	-1.372	-1.339	3.336	-0.551	-2.818	0.000
176	A	176	LEU	0	-0.004	0.001	4.620	0.372	0.481	-0.001	-0.013	-0.095	0.000
177	A	177	LEU	0	-0.003	-0.011	5.370	0.328	0.328	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.915	0.953	7.255	1.245	1.245	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.807	-0.905	2.963	-2.113	-1.657	0.084	-0.126	-0.414	0.000
180	A	180	LEU	0	0.003	0.020	3.181	-2.934	-1.010	0.850	-0.901	-1.873	-0.001
181	A	181	ILE	0	-0.067	-0.059	4.189	-0.160	-0.245	0.000	0.239	-0.154	0.000
182	A	182	GLU	-1	-0.939	-0.962	5.454	-0.787	-0.787	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.047	-0.022	2.641	-4.631	-2.314	2.271	-1.569	-3.019	-0.013
184	A	184	ILE	0	-0.072	-0.031	4.877	0.212	0.272	-0.001	-0.016	-0.043	0.000
185	A	185	HIS	0	0.020	0.013	8.323	-0.166	-0.166	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.038	-0.015	10.581	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	187	LYS	1	1.019	1.006	11.470	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.105	0.048	12.630	0.061	0.061	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.012	-0.010	13.757	0.030	0.030	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.028	-0.016	14.861	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.072	0.023	9.101	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.002	0.004	12.298	0.041	0.041	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.927	0.965	13.996	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.026	12.818	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.069	0.022	8.399	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.047	-0.008	12.571	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.041	-0.027	16.263	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.006	0.003	10.896	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.915	0.968	14.560	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.882	0.937	15.696	-0.133	-0.133	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.062	-0.048	17.954	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.041	0.040	17.773	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.011	-0.009	13.381	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.003	0.002	9.178	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.016	0.018	11.864	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.884	0.924	11.150	-0.206	-0.206	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.889	-0.941	12.748	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.875	0.921	13.880	0.067	0.067	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.032	-0.018	14.480	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.027	-0.031	16.216	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.855	-0.886	19.236	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.846	-0.924	15.881	-0.294	-0.294	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.861	-0.907	16.490	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.894	0.957	14.973	0.226	0.226	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.856	0.922	11.841	0.395	0.395	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.033	-0.015	11.285	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.021	0.008	9.590	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.039	-0.034	6.661	0.127	0.127	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.004	-0.007	7.096	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.015	0.008	8.757	0.113	0.113	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.815	-0.902	11.361	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.855	-0.928	14.331	0.047	0.047	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.055	0.028	16.533	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.032	-0.028	13.489	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.061	-0.055	9.341	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.835	-0.901	13.187	0.113	0.113	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.014	-0.008	16.418	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.007	-0.004	11.938	0.015	0.015	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.828	-0.923	12.053	0.210	0.210	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.043	-0.009	14.730	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.009	0.004	15.053	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	-0.022	10.188	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.017	0.021	14.890	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.020	0.001	17.938	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.023	-0.013	16.721	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.036	-0.045	15.071	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.016	-0.008	19.016	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.043	-0.016	21.573	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.059	-0.018	18.502	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.007	0.011	22.534	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.943	-0.973	24.573	0.128	0.128	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.941	0.973	26.048	-0.118	-0.118	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.825	-0.905	27.521	0.110	0.110	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.000	-0.004	20.525	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.008	-0.014	20.841	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.843	0.915	24.833	-0.111	-0.111	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.041	-0.009	25.275	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.052	-0.005	29.304	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.015	-0.010	31.686	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.846	-0.908	31.698	0.075	0.075	0.000	0.000	0.000	0.000

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