FMO DATABASE

FMODB ID: YNN12

Calculation Name: 4LSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LSW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4254889.705089
FMO2-HF: Nuclear repulsion	4134714.266618
FMO2-HF: Total energy	-120175.438471
FMO2-MP2: Total energy	-120527.561415

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.
-4.57	-2.016	2.15	-1.258	-3.447	-0.007

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 : -0.006 / q_NPA : -0.003

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	LYS	1	0.899	0.964	2.140	-2.776	-0.340	2.151	-1.246	-3.342	-0.007
4	A	4	PRO	0	-0.006	0.004	4.712	0.303	0.421	-0.001	-0.012	-0.105	0.000
5	A	5	GLU	-1	-0.824	-0.906	8.231	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.014	0.002	10.808	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	0.009	13.612	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.030	-0.026	16.605	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.031	18.301	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.017	0.003	21.761	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.001	0.025	21.404	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.002	-0.021	18.313	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.001	-0.001	21.448	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.076	0.036	19.562	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.016	-0.004	18.352	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.839	-0.928	17.706	-0.252	-0.252	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.026	-0.014	14.910	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.898	-0.952	14.110	-0.343	-0.343	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.033	-0.017	12.267	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.013	-0.007	11.089	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.781	-0.896	10.220	-0.517	-0.517	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.054	-0.019	8.073	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.036	-0.009	6.246	-0.436	-0.436	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.029	-0.024	6.317	-0.318	-0.318	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.049	-0.023	6.911	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.007	-0.003	8.637	0.065	0.065	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.015	-0.014	12.176	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.844	0.908	15.145	0.269	0.269	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.057	0.014	18.180	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.072	-0.039	19.472	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.891	-0.950	19.790	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.063	-0.017	21.904	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.907	-0.944	23.292	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.875	-0.944	25.471	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.959	0.970	25.014	0.089	0.089	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	-0.011	24.550	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.040	0.031	24.597	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.001	0.021	17.992	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.024	-0.028	20.226	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.008	0.003	21.548	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.055	-0.023	18.434	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.022	-0.022	15.501	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.041	0.034	16.852	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.900	-0.959	17.398	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.853	0.933	11.478	0.170	0.170	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.061	-0.013	13.918	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.927	0.964	9.551	0.284	0.284	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.020	0.010	14.879	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.001	0.003	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.008	0.012	17.009	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.037	-0.016	18.998	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.874	0.939	22.578	0.130	0.130	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.001	0.003	25.657	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.918	-0.965	29.029	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	-0.006	25.155	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.012	0.024	27.655	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.045	0.003	24.859	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.017	0.020	26.770	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.893	0.921	27.981	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.020	0.019	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.073	-0.033	22.723	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.023	-0.003	24.350	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.960	-0.992	24.641	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.046	-0.012	24.270	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.072	-0.022	20.122	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.018	0.017	20.325	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.053	-0.040	16.855	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.045	-0.010	17.811	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.821	-0.893	15.185	-0.132	-0.132	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.034	-0.016	16.758	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.015	-0.001	19.150	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.006	-0.006	18.899	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.022	20.952	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.016	-0.001	22.028	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.049	-0.002	24.190	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.013	-0.003	27.770	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.006	0.000	30.511	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.048	-0.005	28.581	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.898	-0.941	30.257	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.041	0.038	30.673	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.041	-0.014	26.757	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.858	-0.930	29.249	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.031	-0.011	29.755	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.023	-0.003	31.009	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.010	0.009	29.424	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.018	-0.011	26.750	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.927	0.960	27.691	0.048	0.048	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.852	-0.911	30.177	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.886	0.944	25.614	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.009	0.036	25.124	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.027	-0.001	22.267	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.001	0.005	21.088	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.016	0.002	22.795	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.062	0.042	21.248	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.005	23.950	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.004	-0.015	23.660	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.022	0.011	26.334	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.828	-0.912	29.108	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.026	-0.030	26.951	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.036	0.019	30.257	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.048	-0.025	32.622	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.010	0.003	35.652	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.715	-0.811	34.099	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.019	-0.007	35.740	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.010	-0.014	38.284	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.833	-0.900	39.781	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.021	0.007	39.851	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.063	0.022	41.998	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.001	-0.009	44.416	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.006	-0.001	44.537	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.028	-0.004	44.291	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.025	0.036	47.438	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.062	-0.030	48.952	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.004	-0.010	49.046	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.065	0.039	51.042	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.014	-0.007	53.030	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.883	0.921	54.709	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.012	0.016	55.472	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.052	0.016	50.439	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.055	0.033	48.609	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.025	0.003	52.249	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.002	0.000	55.438	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.792	-0.868	50.517	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.013	0.008	53.670	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.049	-0.019	55.327	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.001	-0.003	56.407	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.786	0.866	50.177	0.046	0.046	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.084	-0.051	55.931	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.047	0.027	58.319	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.943	0.966	60.796	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.037	-0.002	59.782	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	-0.018	63.348	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.036	-0.015	65.435	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.942	-0.969	65.851	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.035	0.020	66.621	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.023	-0.026	65.526	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.047	-0.001	57.181	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.018	-0.001	62.359	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.020	0.005	62.682	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.906	0.972	58.952	0.032	0.032	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.880	0.944	59.623	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.932	0.976	58.734	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.081	0.043	53.554	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.009	-0.008	56.620	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.023	0.014	57.523	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.802	0.923	58.556	0.030	0.030	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.881	0.940	58.146	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.008	0.004	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.054	0.036	53.488	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.031	-0.026	47.001	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.011	0.005	48.596	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.042	0.024	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.010	0.000	45.341	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.047	0.042	41.326	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.900	0.926	33.895	0.062	0.062	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.057	0.021	37.158	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.066	0.037	40.375	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.010	-0.004	41.820	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.819	-0.915	39.237	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.012	0.008	42.625	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.029	0.017	45.147	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.881	0.938	41.841	0.048	0.048	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.752	0.863	40.042	0.058	0.058	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.010	-0.015	47.208	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.019	0.007	50.208	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.001	0.019	50.534	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.087	-0.043	49.311	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.890	-0.952	54.083	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.109	-0.043	53.957	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.045	-0.029	56.188	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.007	0.006	51.460	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.021	0.012	54.551	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.025	0.007	49.742	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.007	0.004	50.960	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.820	-0.915	45.972	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.060	-0.043	46.381	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.017	-0.013	48.859	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.027	0.021	49.444	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.919	0.968	43.981	0.035	0.035	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.009	-0.014	46.109	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.062	-0.064	43.102	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.014	-0.010	47.115	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.022	-0.001	49.925	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.900	-0.941	52.762	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.053	-0.029	47.573	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.001	-0.005	54.272	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.014	-0.006	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.000	0.001	54.570	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.872	-0.945	54.539	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.875	-0.916	54.509	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.059	0.012	52.945	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.008	0.018	54.895	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.061	-0.070	58.459	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.057	-0.020	52.514	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.021	-0.020	56.328	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.920	0.979	57.623	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.953	-0.963	60.385	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.071	-0.048	55.719	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.790	-0.888	58.256	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.022	-0.022	53.222	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.038	0.025	51.659	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.006	-0.015	46.844	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.013	0.004	45.750	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.051	-0.041	43.148	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	0.009	43.332	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.001	-0.006	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.017	-0.018	38.822	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.004	-0.012	40.722	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.001	0.014	43.368	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.027	46.610	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.060	0.002	49.183	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.912	0.974	52.502	0.025	0.025	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.038	-0.027	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.010	0.016	49.410	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.001	0.006	50.011	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.079	0.035	52.224	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.961	0.969	54.900	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.878	-0.934	58.361	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.043	-0.019	54.087	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.006	-0.006	53.959	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.871	-0.930	57.360	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.048	-0.020	59.772	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.041	-0.004	54.939	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.047	0.035	59.013	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.030	-0.001	60.774	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.957	-0.978	61.812	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.006	0.021	58.866	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.100	-0.042	52.956	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.038	0.024	50.509	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.041	-0.021	46.553	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.013	44.528	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.016	0.005	41.112	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.079	-0.031	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.940	0.962	37.613	0.056	0.056	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.075	0.036	41.127	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.057	0.034	42.814	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.056	-0.031	43.998	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.026	-0.018	46.636	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.849	-0.907	48.931	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.773	-0.918	46.665	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.818	-0.891	51.295	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.067	-0.033	54.530	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.025	-0.014	50.804	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.002	-0.003	51.843	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.001	-0.001	55.635	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.014	-0.009	58.029	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.032	-0.018	53.964	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.015	-0.010	58.512	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.865	-0.922	60.736	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.039	-0.008	62.186	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.714	0.829	61.023	0.027	0.027	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.023	0.002	55.032	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.031	0.030	59.625	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.073	-0.053	55.399	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.038	0.021	51.367	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.021	-0.002	48.392	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.002	-0.001	46.229	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.777	-0.905	39.582	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.082	-0.022	39.923	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.026	-0.022	41.709	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.894	-0.968	42.031	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.035	-0.011	41.387	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.791	-0.849	37.809	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.024	-0.034	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.079	-0.036	40.027	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.001	0.012	42.973	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.734	-0.865	45.206	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.022	-0.029	48.886	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.822	0.891	50.789	0.036	0.036	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.016	-0.013	48.698	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.867	0.936	46.795	0.047	0.047	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.909	-0.949	52.186	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.046	-0.003	54.218	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.024	-0.005	55.641	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.079	-0.047	56.578	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.061	0.017	50.448	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.044	-0.006	47.592	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.025	0.006	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.037	-0.021	42.072	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.012	0.010	38.848	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.827	0.895	36.995	0.068	0.068	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.090	-0.072	35.831	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.032	0.023	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.007	0.001	32.321	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.051	-0.028	32.348	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	THR	0	0.015	-0.005	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.010	-0.030	27.987	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.941	-0.963	28.104	-0.114	-0.114	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.030	-0.007	28.205	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.864	0.918	26.810	0.106	0.106	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.920	0.968	23.895	0.157	0.157	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.042	0.030	23.294	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.061	-0.029	24.237	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.044	0.018	21.503	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.047	-0.028	17.722	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.027	0.039	19.470	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.022	-0.003	18.574	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.852	0.923	15.199	0.308	0.308	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.835	-0.918	15.498	-0.286	-0.286	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.037	-0.032	17.056	0.019	0.019	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.019	0.017	13.750	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.038	-0.029	11.782	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.024	-0.013	13.016	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.006	-0.024	14.323	0.039	0.039	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.038	-0.029	10.071	0.013	0.013	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.046	-0.009	10.896	0.017	0.017	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.023	0.003	12.393	0.082	0.082	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.082	-0.038	14.978	0.032	0.032	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.013	-0.014	17.749	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.038	0.019	18.889	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.021	-0.005	19.642	0.014	0.014	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.056	-0.043	23.012	0.010	0.010	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.010	0.015	24.626	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.061	-0.036	25.709	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.089	-0.043	27.067	0.009	0.009	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.005	-0.001	26.380	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.899	-0.947	22.891	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.037	-0.017	26.181	0.007	0.007	0.000	0.000	0.000	0.000

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