FMO DATABASE

FMODB ID: 4994N

Calculation Name: 5L2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L2P

Chain ID: A

ChEMBL ID:

UniProt ID: B5BLW5

Base Structure: X-ray

Registration Date: 2023-06-21

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4755374.502946
FMO2-HF: Nuclear repulsion	4634643.786923
FMO2-HF: Total energy	-120730.716024
FMO2-MP2: Total energy	-121084.06855

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.
-13.672	-11.327	10.95	-3.929	-9.367	-0.021

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 : -0.011 / 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	LEU	0	-0.021	-0.008	3.112	-1.651	0.403	0.040	-0.737	-1.358	0.000
4	A	4	ASP	-1	-0.799	-0.918	5.405	0.008	0.008	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.022	-0.014	8.673	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.840	-0.911	9.644	-0.533	-0.533	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.025	0.017	7.851	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.910	0.956	2.975	-5.313	-4.256	0.083	-0.532	-0.608	0.004
9	A	9	ASN	0	0.000	-0.007	7.441	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.007	0.014	10.704	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.005	0.004	6.435	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.021	-0.015	7.502	0.140	0.140	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.003	-0.004	10.937	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.005	0.002	12.874	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.028	-0.034	9.671	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.875	0.940	13.369	0.275	0.275	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.014	0.006	16.302	0.048	0.048	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.061	-0.015	17.979	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.009	0.004	18.718	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.012	-0.017	18.414	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.862	-0.940	20.904	-0.265	-0.265	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.006	-0.013	23.122	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.026	0.001	26.108	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.933	0.987	27.205	0.163	0.163	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.011	-0.002	25.025	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.066	0.025	29.013	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.027	-0.003	26.164	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.046	0.011	28.576	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.879	-0.930	29.732	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.041	-0.012	23.508	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.749	0.863	24.974	0.215	0.215	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.033	0.020	26.270	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.961	0.971	23.974	0.235	0.235	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.005	-0.002	20.592	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.063	0.015	22.642	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.927	-0.956	25.208	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.085	-0.039	17.428	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.020	-0.022	19.209	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.036	0.021	21.831	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.859	0.936	23.331	0.269	0.269	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.021	0.018	19.199	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.009	-0.013	20.588	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.017	-0.011	22.703	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.954	0.976	26.039	0.237	0.237	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.773	-0.851	28.741	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.010	0.002	31.134	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.016	33.899	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.022	-0.002	36.502	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.940	-0.976	39.435	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.042	-0.023	37.079	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.958	0.990	39.278	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.823	-0.907	38.135	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.049	-0.033	40.622	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.932	0.965	40.941	0.132	0.132	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.019	0.032	40.082	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.947	0.969	43.596	0.094	0.094	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.005	-0.003	40.626	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.954	-0.987	45.264	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.880	-0.931	42.995	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.030	-0.021	37.672	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.926	-0.959	42.995	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.006	-0.005	36.419	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.043	-0.021	37.261	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.001	0.001	36.676	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.905	0.969	34.197	0.191	0.191	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.023	-0.018	36.278	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.067	-0.070	32.262	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.036	0.006	36.945	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.018	0.026	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.037	-0.017	36.476	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.948	0.959	38.231	0.130	0.130	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.892	0.964	38.739	0.116	0.116	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.038	-0.052	38.786	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.006	0.002	37.028	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.012	0.000	41.170	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.062	0.036	38.052	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.021	-0.011	37.096	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.004	0.003	30.685	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.007	-0.003	33.347	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.012	25.944	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.041	0.005	28.236	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.888	0.952	26.000	0.283	0.283	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.045	0.025	22.604	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.017	0.014	22.051	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.001	-0.018	20.823	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.018	0.002	22.557	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.006	0.019	23.482	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.022	-0.004	22.281	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.024	0.012	25.733	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.042	-0.040	26.328	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.014	0.000	28.339	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.914	-0.966	29.980	-0.211	-0.211	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.064	-0.023	24.638	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.820	-0.895	23.433	-0.429	-0.429	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.719	-0.825	26.060	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.035	-0.027	25.381	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.010	0.004	22.051	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.022	-0.003	26.011	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.816	0.896	29.565	0.209	0.209	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.009	-0.003	25.114	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.018	0.012	27.152	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.013	0.006	29.184	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.004	-0.025	31.831	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.055	-0.020	28.990	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.028	-0.005	30.808	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.873	-0.882	33.084	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.035	-0.024	35.533	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.023	0.017	36.187	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.003	0.016	31.754	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.016	0.016	34.830	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.011	0.015	30.715	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.018	-0.005	32.388	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.852	-0.938	32.076	-0.240	-0.240	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.113	-0.081	27.096	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.778	0.877	32.883	0.149	0.149	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.045	-0.008	28.834	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.028	0.039	29.113	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.054	-0.061	29.804	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.847	-0.907	31.880	-0.196	-0.196	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.029	0.000	34.141	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.871	0.946	31.700	0.186	0.186	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.042	0.008	30.445	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.020	-0.022	32.506	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.002	-0.015	34.043	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.041	0.019	30.811	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.024	0.009	30.490	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.030	-0.001	32.861	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.774	-0.859	35.115	-0.169	-0.169	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.057	-0.026	31.986	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.013	0.008	34.579	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.049	0.004	36.646	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.005	0.010	36.742	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.024	-0.005	34.175	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.012	-0.007	38.434	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.033	0.019	41.578	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.033	0.005	40.020	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.910	0.951	42.024	0.124	0.124	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.915	-0.969	43.517	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.081	-0.031	45.311	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.025	0.012	44.799	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.027	-0.017	45.784	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.917	-0.950	47.788	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.065	-0.029	42.009	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.008	0.015	44.405	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.118	-0.067	40.886	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.815	-0.916	42.607	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.938	0.964	42.158	0.096	0.096	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.985	-0.983	41.562	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.845	0.913	38.669	0.119	0.119	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.058	0.033	36.419	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.007	-0.003	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.018	-0.001	30.557	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.033	0.008	23.904	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.055	0.021	25.399	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.018	0.023	19.560	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.011	-0.008	18.487	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.024	-0.008	20.139	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.070	0.037	23.126	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.000	-0.006	22.427	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.056	-0.049	23.231	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.018	0.009	24.450	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.007	0.032	26.143	0.024	0.024	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.008	0.007	25.469	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.005	-0.009	27.493	0.020	0.020	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.027	29.879	0.021	0.021	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.035	-0.015	30.253	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.005	30.006	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.044	0.034	33.587	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.034	-0.007	35.556	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.866	0.927	33.762	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.924	-0.948	37.790	-0.135	-0.135	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.116	-0.073	39.672	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.897	0.950	41.290	0.103	0.103	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.046	-0.008	38.369	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.905	0.949	38.716	0.125	0.125	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.023	0.011	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.082	-0.036	34.821	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.001	-0.009	30.703	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.009	0.006	27.824	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.001	-0.016	24.236	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.004	0.015	22.449	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.039	0.001	18.780	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.060	-0.042	14.996	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.003	0.015	17.354	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.007	18.232	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.007	-0.015	19.832	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.038	0.007	19.923	0.041	0.041	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.022	0.027	19.878	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.817	-0.886	14.816	-0.476	-0.476	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.005	-0.008	16.448	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	0.002	15.894	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.052	-0.036	12.726	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.973	0.970	8.593	0.075	0.075	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.018	-0.008	7.601	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.012	0.037	8.334	-0.259	-0.259	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.100	-0.077	10.315	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.889	0.954	4.604	0.279	0.393	-0.001	-0.003	-0.110	0.000
198	A	198	TYR	0	-0.021	-0.013	2.010	-0.573	-0.585	2.168	-0.489	-1.667	0.002
199	A	199	ARG	1	0.935	0.999	6.774	0.589	0.589	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.900	0.926	8.536	0.913	0.913	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.007	0.029	7.763	-0.185	-0.185	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.006	-0.014	2.192	-4.092	-4.901	5.148	-1.399	-2.940	-0.017
203	A	203	PHE	0	0.008	0.026	8.038	0.186	0.186	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.005	-0.002	11.665	0.175	0.175	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.867	-0.932	11.883	-1.166	-1.166	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.034	0.021	13.355	0.115	0.115	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.047	-0.036	14.737	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.020	0.014	14.408	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.003	-0.006	18.434	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.046	0.006	20.550	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.871	-0.943	18.731	-0.452	-0.452	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.012	-0.013	20.787	0.027	0.027	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.043	0.021	21.627	0.026	0.026	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.055	0.028	21.798	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.913	0.960	24.401	0.258	0.258	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.038	0.002	26.290	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.070	0.036	26.761	0.023	0.023	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.019	-0.004	27.317	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.796	0.890	30.056	0.164	0.164	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.856	-0.925	32.479	-0.144	-0.144	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.885	-0.962	29.884	-0.157	-0.157	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.927	0.960	30.427	0.114	0.114	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.746	-0.873	30.647	-0.178	-0.178	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.057	-0.028	25.158	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.007	0.004	27.123	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.024	0.012	29.444	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.064	0.025	29.363	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.020	0.010	29.288	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.058	-0.014	24.173	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.030	-0.025	24.927	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.063	0.029	24.925	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	-0.005	20.836	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.059	-0.023	24.961	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.023	-0.010	27.456	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.955	-0.977	30.094	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.812	-0.893	32.585	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.066	-0.028	27.047	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.018	0.004	31.187	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.029	-0.023	33.811	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.007	0.013	30.215	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.007	31.728	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.043	0.024	30.349	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.001	-0.004	25.971	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.021	-0.008	23.122	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.010	-0.001	19.317	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.010	0.019	16.946	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.009	-0.002	13.695	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.027	0.021	10.844	0.030	0.030	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.869	-0.946	5.800	-1.689	-1.689	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.040	-0.029	2.226	-1.931	-1.990	3.512	-0.769	-2.684	-0.010
251	A	251	ASP	-1	-0.736	-0.875	6.500	-1.184	-1.184	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.002	9.554	0.076	0.076	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	-0.008	10.462	0.148	0.148	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.764	0.886	6.730	1.360	1.360	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.732	-0.886	11.391	-0.636	-0.636	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.037	0.021	13.802	0.111	0.111	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.054	0.022	16.201	0.053	0.053	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.789	-0.896	13.855	-0.615	-0.615	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.008	0.002	17.568	0.049	0.049	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.002	-0.007	19.658	0.039	0.039	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.023	0.007	20.802	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.006	-0.003	21.447	0.023	0.023	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.953	0.977	23.130	0.228	0.228	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.016	0.009	25.419	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.040	-0.022	23.101	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.961	-0.975	27.017	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.086	-0.037	28.934	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.007	-0.004	31.136	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.034	-0.004	29.975	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.006	0.007	29.649	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.021	-0.026	24.203	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.018	0.005	22.796	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.013	-0.004	19.311	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.023	-0.007	17.299	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.876	0.929	9.313	0.765	0.765	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.034	-0.023	12.572	0.036	0.036	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.020	-0.012	9.362	-0.255	-0.255	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.012	6.669	0.117	0.117	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.046	-0.039	7.731	0.041	0.041	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.031	0.024	6.837	-0.272	-0.272	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.002	-0.011	9.385	0.316	0.316	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.000	-0.012	12.704	0.025	0.025	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.005	0.000	13.096	0.083	0.083	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.007	0.019	13.071	0.087	0.087	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.005	-0.015	11.992	-0.158	-0.158	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.008	0.010	13.040	0.055	0.055	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.063	0.025	14.896	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.887	0.952	14.524	0.532	0.532	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.023	-0.005	14.141	0.053	0.053	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.005	0.008	17.015	0.038	0.038	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.864	0.920	18.818	0.302	0.302	0.000	0.000	0.000	0.000
292	A	292	GLN	0	0.001	-0.010	18.772	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.024	0.010	17.351	0.032	0.032	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.014	-0.010	20.631	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.010	-0.006	23.801	0.026	0.026	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.053	-0.020	19.420	0.027	0.027	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.003	0.004	21.984	0.020	0.020	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.048	0.006	25.760	0.018	0.018	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.015	-0.007	28.391	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.006	-0.001	25.447	0.014	0.014	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.012	0.002	29.155	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.887	0.950	31.532	0.161	0.161	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.920	-0.950	32.761	-0.132	-0.132	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.018	0.016	30.984	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.028	-0.016	34.299	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.808	0.913	35.808	0.145	0.145	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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