FMO DATABASE

FMODB ID: 522KZ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4759141.129144
FMO2-HF: Nuclear repulsion	4638409.152054
FMO2-HF: Total energy	-120731.97709
FMO2-MP2: Total energy	-121085.406647

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.
-16.299	-9.931	4.5	-3.457	-7.411	-0.012

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 : 0.007 / q_NPA : 0.000

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	-0.012	0.001	3.232	-1.689	0.324	0.022	-0.743	-1.293	0.000
4	A	4	ASP	-1	-0.784	-0.899	5.502	0.123	0.123	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.002	-0.006	8.679	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.821	-0.867	9.676	-0.434	-0.434	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.026	0.019	7.822	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.901	0.945	3.005	-7.590	-5.769	0.127	-0.982	-0.966	0.008
9	A	9	ASN	0	-0.008	-0.019	7.459	0.161	0.161	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.021	0.025	10.724	0.060	0.060	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.003	0.006	6.412	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.063	-0.032	8.479	0.223	0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.007	-0.006	10.942	0.070	0.070	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.010	0.004	12.515	0.076	0.076	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.043	-0.061	9.440	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.889	0.947	12.782	0.146	0.146	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.016	0.007	16.298	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.071	-0.021	17.968	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.010	0.002	18.965	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.009	-0.013	18.330	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.785	-0.886	20.880	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.000	-0.015	23.357	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.045	-0.024	25.680	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.895	0.970	27.130	0.132	0.132	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.017	-0.005	24.891	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.077	0.028	28.989	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.028	0.000	26.497	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.045	0.018	28.551	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.834	-0.898	29.273	-0.175	-0.175	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.030	-0.008	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.724	0.827	24.945	0.200	0.200	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.017	0.011	26.241	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.878	0.916	24.267	0.193	0.193	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.001	0.003	20.491	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.046	0.008	22.609	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.871	-0.928	25.175	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.060	-0.029	17.473	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.017	-0.015	19.125	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.021	0.013	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.799	0.904	23.317	0.231	0.231	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.027	0.015	19.184	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.010	-0.017	20.545	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.004	-0.004	22.667	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.885	0.923	26.002	0.211	0.211	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.765	-0.834	28.941	-0.192	-0.192	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.008	-0.007	31.102	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.004	-0.014	33.841	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	0.005	36.473	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.844	-0.908	39.407	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.044	-0.033	36.711	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.887	0.946	39.250	0.124	0.124	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.796	-0.879	38.007	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.045	-0.030	40.596	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.923	0.966	41.044	0.122	0.122	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.015	0.027	40.089	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.952	0.969	43.580	0.093	0.093	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.004	-0.001	40.687	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.949	-0.983	45.362	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.850	-0.901	42.889	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.023	-0.014	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.926	-0.963	42.972	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.005	-0.006	36.417	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.034	-0.014	37.230	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.016	-0.010	36.657	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.827	0.905	34.008	0.174	0.174	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.014	-0.014	36.256	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.061	-0.072	32.168	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.006	-0.012	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.014	0.022	36.363	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.033	-0.021	36.524	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.940	0.962	38.171	0.124	0.124	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.875	0.945	38.821	0.114	0.114	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.042	-0.050	38.857	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.015	-0.004	37.151	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.013	0.000	41.242	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.065	0.043	38.237	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.022	-0.013	37.269	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.002	-0.001	30.693	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.004	0.003	33.605	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.018	26.064	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.032	0.003	28.537	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.883	0.962	25.974	0.261	0.261	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.047	0.018	22.589	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.013	0.004	22.042	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.007	-0.023	20.702	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.013	-0.006	22.676	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	0.020	23.507	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.029	-0.010	22.268	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.041	0.024	25.711	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.059	-0.053	26.305	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.008	-0.001	28.315	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.877	-0.931	29.953	-0.193	-0.193	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.056	-0.024	24.574	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.815	-0.891	23.413	-0.407	-0.407	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.680	-0.782	26.034	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.039	-0.025	25.357	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.013	0.004	21.989	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.039	0.002	25.987	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.816	0.906	29.542	0.192	0.192	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.005	0.001	25.128	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.018	0.022	27.166	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.017	0.004	29.258	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.001	-0.026	31.975	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.057	-0.029	29.089	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.032	-0.008	30.871	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.853	-0.874	33.161	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.029	-0.019	35.655	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.033	0.031	36.258	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.003	0.008	31.668	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.015	0.013	34.893	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.010	0.017	30.599	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.024	-0.003	32.368	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.825	-0.930	31.895	-0.235	-0.235	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.101	-0.063	27.014	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.743	0.837	32.867	0.145	0.145	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.041	-0.006	28.831	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.020	0.034	29.087	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.040	-0.055	29.745	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.818	-0.876	31.850	-0.185	-0.185	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.041	0.008	34.122	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.830	0.904	31.366	0.187	0.187	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.047	0.012	30.781	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.007	-0.016	32.821	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.003	-0.026	34.474	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.036	0.019	30.948	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.037	0.013	30.964	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.039	0.003	33.318	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.779	-0.858	35.321	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.064	-0.025	32.367	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.002	0.003	34.921	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.043	-0.001	37.089	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.010	0.014	36.935	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.013	-0.002	34.485	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.007	-0.003	38.817	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.024	0.012	41.514	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.044	0.019	40.155	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.846	0.903	42.160	0.125	0.125	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.870	-0.933	43.826	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.062	-0.028	45.355	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.022	0.015	44.941	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.017	-0.010	45.937	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.913	-0.949	47.859	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.060	-0.025	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.015	0.024	44.468	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.107	-0.062	40.984	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.833	-0.930	42.853	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.923	0.954	42.498	0.101	0.101	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.866	-0.920	42.129	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.846	0.944	39.153	0.119	0.119	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.051	0.031	36.836	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.001	-0.002	32.312	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.004	0.007	31.041	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.031	0.010	24.018	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.057	0.019	25.627	0.017	0.017	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.023	0.024	19.697	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.015	-0.016	18.375	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.032	-0.014	20.409	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.071	0.039	23.368	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.007	22.859	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.059	-0.045	23.571	0.032	0.032	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.018	0.013	24.887	0.023	0.023	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.010	0.015	26.555	0.023	0.023	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.011	0.013	25.813	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.005	-0.006	27.883	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.018	30.288	0.022	0.022	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.033	-0.020	30.604	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.003	30.466	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.035	0.032	33.957	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.035	-0.012	35.942	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.865	0.926	33.968	0.179	0.179	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.922	-0.952	37.984	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.124	-0.075	40.096	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.895	0.950	41.646	0.111	0.111	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.037	-0.003	38.851	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.805	0.883	39.101	0.132	0.132	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.016	0.004	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.056	-0.030	35.407	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.017	-0.015	31.234	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.003	0.015	28.078	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.000	-0.019	24.556	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.010	0.013	22.911	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.044	0.001	18.867	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.059	-0.039	15.096	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.009	0.011	17.773	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.007	18.648	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	-0.015	20.144	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.044	0.009	20.333	0.041	0.041	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.016	0.022	20.259	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.822	-0.882	15.172	-0.555	-0.555	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.015	0.000	16.776	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	0.004	16.116	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.063	-0.046	13.021	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.976	0.964	8.766	0.310	0.310	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.020	-0.011	7.884	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.006	0.038	8.695	-0.243	-0.243	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.103	-0.082	10.563	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.909	0.968	4.694	0.827	0.936	-0.001	-0.001	-0.106	0.000
198	A	198	TYR	0	-0.028	-0.017	2.616	-0.753	-0.093	0.196	-0.129	-0.727	0.000
199	A	199	ARG	1	0.939	1.002	7.061	0.673	0.673	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.865	0.903	8.466	0.902	0.902	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.008	0.021	7.655	-0.183	-0.183	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.002	-0.015	2.425	-4.370	-3.290	1.961	-0.856	-2.186	-0.012
203	A	203	PHE	0	0.012	0.023	8.020	0.169	0.169	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.002	-0.006	11.640	0.165	0.165	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.824	-0.889	11.619	-1.138	-1.138	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.035	0.023	13.301	0.113	0.113	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.026	-0.022	14.670	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.021	0.018	14.917	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.003	-0.010	18.717	0.025	0.025	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.036	-0.001	20.908	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.830	-0.915	18.879	-0.434	-0.434	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.014	-0.004	20.777	0.028	0.028	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.038	0.012	21.582	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.038	0.015	22.186	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.890	0.951	24.557	0.264	0.264	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.020	0.008	26.241	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.069	0.043	27.042	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.005	0.003	27.597	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.801	0.885	30.339	0.169	0.169	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.803	-0.891	32.769	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.824	-0.921	30.255	-0.163	-0.163	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.800	0.875	30.789	0.133	0.133	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.752	-0.855	30.955	-0.184	-0.184	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.055	-0.024	25.584	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.025	0.013	27.485	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.028	0.018	29.789	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.066	0.026	29.742	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.018	0.009	29.669	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.064	-0.015	24.511	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.045	-0.033	25.406	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.069	0.030	25.410	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	-0.005	21.125	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.056	-0.018	25.274	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.023	-0.003	27.757	0.017	0.017	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.935	-0.966	30.367	-0.145	-0.145	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.792	-0.867	32.830	-0.158	-0.158	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.066	-0.023	27.303	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.017	-0.017	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.053	-0.040	34.069	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.009	0.020	30.697	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.002	31.794	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.058	0.034	30.967	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.004	-0.006	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.026	-0.013	23.613	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.010	0.002	19.815	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.003	0.013	17.379	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.021	-0.024	14.107	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.022	0.016	11.109	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.822	-0.909	6.054	-2.072	-2.072	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.089	-0.061	2.276	-2.310	-1.625	2.195	-0.746	-2.133	-0.008
251	A	251	ASP	-1	-0.738	-0.869	6.970	-1.118	-1.118	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	-0.001	9.843	0.038	0.038	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	-0.010	10.900	0.134	0.134	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.745	0.862	7.072	1.536	1.536	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.730	-0.866	11.578	-0.825	-0.825	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.046	0.030	14.063	0.114	0.114	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.060	0.030	16.545	0.057	0.057	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.742	-0.835	13.973	-0.750	-0.750	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.010	0.004	17.809	0.050	0.050	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.012	-0.013	19.884	0.041	0.041	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.031	0.012	21.041	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.074	-0.056	21.769	0.020	0.020	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.921	0.952	23.424	0.258	0.258	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.010	0.014	25.677	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.045	-0.022	23.219	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.889	-0.925	27.515	-0.185	-0.185	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.082	-0.042	29.288	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.007	-0.002	31.443	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.036	-0.004	30.248	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.008	0.005	30.007	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.022	-0.026	24.632	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.016	0.012	23.206	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.056	0.005	19.130	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.065	-0.021	17.635	0.010	0.010	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.849	0.895	10.101	0.880	0.880	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.023	-0.018	12.754	0.034	0.034	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.024	-0.010	9.673	-0.249	-0.249	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.016	6.763	0.138	0.138	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.050	-0.039	7.825	0.091	0.091	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.033	0.022	6.843	-0.273	-0.273	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.005	-0.009	9.370	0.307	0.307	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.004	-0.012	12.693	0.033	0.033	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.007	0.002	13.063	0.081	0.081	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.007	0.020	13.013	0.088	0.088	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.012	-0.012	11.958	-0.139	-0.139	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.032	-0.036	13.028	0.047	0.047	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.054	0.025	14.861	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.837	0.909	14.075	0.498	0.498	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.025	-0.001	14.150	0.039	0.039	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.012	0.008	17.105	0.028	0.028	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.846	0.899	18.869	0.271	0.271	0.000	0.000	0.000	0.000
292	A	292	GLN	0	0.006	-0.005	18.769	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.018	0.009	17.433	0.026	0.026	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.016	-0.011	20.712	0.020	0.020	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.004	-0.003	23.878	0.023	0.023	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.049	-0.021	19.522	0.024	0.024	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.001	0.005	22.137	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.052	0.004	25.915	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.016	-0.006	28.476	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.005	0.001	25.761	0.013	0.013	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.008	0.000	29.328	0.011	0.011	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.860	0.934	31.845	0.158	0.158	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.843	-0.911	33.011	-0.137	-0.137	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.010	0.001	31.324	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.029	-0.017	34.508	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.734	0.870	36.148	0.153	0.153	0.000	0.000	0.000	0.000

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