FMO DATABASE

FMODB ID: 2LNQR

Calculation Name: 2W2K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W2K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7LLW9

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	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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4953209.771278
FMO2-HF: Nuclear repulsion	4822654.462283
FMO2-HF: Total energy	-130555.308995
FMO2-MP2: Total energy	-130942.113047

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-2.622	-1.073	-0.008	-0.684	-0.858	0.003

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	4	PRO	0	0.013	0.014	3.883	-0.818	0.731	-0.008	-0.684	-0.858	0.003
4	A	5	ARG	1	0.761	0.832	6.386	0.613	0.613	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.026	-0.023	8.544	0.130	0.130	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.013	0.017	12.243	0.040	0.040	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.004	-0.003	15.241	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.028	-0.020	17.841	0.032	0.032	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.011	-0.010	21.431	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.844	-0.905	21.941	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.030	-0.022	19.953	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.037	-0.016	20.852	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.724	0.829	22.682	0.149	0.149	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.026	-0.009	25.590	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.033	-0.011	22.681	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.854	-0.924	21.546	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.908	-0.940	20.116	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.032	-0.020	17.527	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	20	TRP	0	0.089	0.017	16.821	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.017	-0.011	15.939	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.848	-0.901	13.800	-0.557	-0.557	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.003	-0.004	12.214	-0.121	-0.121	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.007	-0.026	11.614	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.053	-0.020	9.892	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.743	0.859	7.845	0.401	0.401	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.019	-0.012	6.914	-0.489	-0.489	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.863	-0.907	6.538	-0.465	-0.465	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.002	0.001	8.503	0.081	0.081	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.001	0.007	10.791	0.064	0.064	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.011	-0.004	13.727	0.024	0.024	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.042	0.029	17.534	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.043	-0.008	19.433	0.025	0.025	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.018	0.033	22.295	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.010	-0.002	24.799	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.023	0.008	28.146	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.009	0.018	27.972	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.819	-0.932	27.884	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.003	0.010	27.771	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.012	-0.011	20.147	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.869	0.931	23.396	0.037	0.037	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.044	-0.031	24.664	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.014	0.005	21.300	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.051	-0.023	18.992	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.872	0.941	20.250	0.022	0.022	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.927	-0.942	21.854	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.808	0.880	15.105	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.884	0.945	16.429	0.087	0.087	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.033	-0.032	14.540	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.035	0.029	11.964	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.847	-0.914	11.154	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.042	0.019	10.075	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.807	-0.885	7.838	-0.784	-0.784	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.017	-0.010	11.153	0.058	0.058	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.003	0.012	14.011	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.009	0.001	16.591	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.812	0.893	18.663	0.163	0.163	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.024	0.006	19.775	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.038	0.029	23.266	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.003	-0.002	26.994	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.791	-0.902	29.694	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.015	0.009	24.175	0.017	0.017	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.095	0.046	25.081	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.003	0.010	25.964	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.880	-0.943	27.381	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.050	-0.038	25.278	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.024	0.009	27.330	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.008	0.004	30.069	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	TRP	0	0.038	-0.016	21.134	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.014	0.007	28.275	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.095	0.028	28.423	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.840	-0.897	28.206	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.005	0.018	24.927	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.001	-0.011	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.098	-0.065	23.421	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.022	-0.034	23.238	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.010	0.017	19.227	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.001	0.019	14.792	0.022	0.022	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.012	-0.020	16.021	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.035	-0.023	10.959	0.043	0.043	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.072	-0.015	12.424	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.934	0.960	9.738	0.565	0.565	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.031	-0.018	14.554	0.030	0.030	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.003	0.006	16.734	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.007	-0.001	19.404	0.018	0.018	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.009	-0.011	21.021	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.011	0.026	24.167	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.013	26.850	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.011	-0.015	29.449	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.025	0.012	31.635	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.020	-0.010	29.308	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.827	-0.896	31.154	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.010	0.012	25.498	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.048	-0.024	25.737	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.835	-0.922	29.393	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.016	-0.015	26.260	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.875	-0.930	27.344	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.012	0.001	28.189	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.046	-0.017	21.488	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.006	-0.010	23.338	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.819	-0.906	24.840	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.812	0.925	20.843	0.075	0.075	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.038	-0.012	21.016	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.025	0.005	18.223	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.007	-0.003	19.032	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.022	-0.004	20.380	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.005	-0.006	21.896	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.022	0.024	23.733	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.019	0.016	25.546	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.869	0.928	27.731	0.150	0.150	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.032	0.011	30.156	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.009	-0.004	29.441	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.081	0.045	31.352	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.910	-0.945	35.020	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.001	0.012	36.910	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.055	0.035	38.000	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.026	0.000	38.317	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.028	-0.031	40.923	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.841	-0.919	42.392	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.020	0.008	43.673	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.048	0.008	45.089	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.011	-0.005	46.933	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.009	0.004	48.305	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.009	-0.001	48.238	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.029	0.010	50.088	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.015	-0.016	51.932	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.019	-0.001	53.945	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.007	0.005	54.960	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.014	-0.003	56.622	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.877	0.930	58.759	0.038	0.038	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.021	0.019	59.983	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.014	0.007	56.888	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.003	-0.009	56.664	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.016	-0.042	58.223	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.033	0.006	61.118	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.897	-0.939	55.392	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.841	0.922	58.674	0.036	0.036	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.026	0.023	61.506	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.005	0.007	62.303	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.849	0.911	54.949	0.041	0.041	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.025	-0.016	62.378	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.015	0.003	65.664	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.812	-0.882	67.103	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.003	-0.008	70.254	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.829	-0.905	72.111	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.065	-0.051	68.168	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.029	-0.004	65.535	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.030	-0.034	69.292	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.902	0.946	70.013	0.026	0.026	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.001	-0.006	66.029	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	HIS	0	0.009	0.017	68.016	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.022	-0.012	69.011	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.832	-0.865	69.204	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.066	0.030	63.728	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.011	0.011	67.436	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.792	0.879	69.446	0.027	0.027	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.049	-0.029	66.675	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.000	0.029	63.779	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.006	-0.006	62.886	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.016	-0.011	60.728	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.069	0.027	56.264	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.967	0.997	58.588	0.035	0.035	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.025	-0.010	59.409	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.066	-0.021	59.600	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.017	-0.011	57.070	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.002	-0.006	50.446	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.070	0.023	53.531	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.037	-0.024	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.018	0.008	47.782	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.043	0.028	44.745	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.027	-0.036	44.011	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.048	0.023	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.017	-0.010	36.691	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.070	0.034	37.428	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.005	0.013	40.271	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.846	0.916	40.253	0.076	0.076	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.786	-0.869	39.879	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.021	-0.005	42.901	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.011	-0.001	45.941	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.864	0.907	42.353	0.074	0.074	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.791	0.892	41.843	0.077	0.077	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.031	0.004	48.176	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.042	-0.010	50.718	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	HIS	0	-0.047	-0.040	47.742	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.010	0.016	51.084	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.060	-0.029	51.926	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.003	0.007	54.653	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.093	-0.027	54.154	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.892	0.936	55.567	0.034	0.034	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.014	0.001	49.219	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.005	0.017	53.789	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.069	-0.066	47.237	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.015	0.020	49.356	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.803	-0.906	43.652	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.022	-0.011	42.417	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.022	0.000	42.687	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.013	-0.004	44.714	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.000	-0.005	43.715	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.775	-0.864	41.875	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.068	0.012	43.982	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.975	-0.981	43.054	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.005	-0.025	42.821	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.858	-0.897	45.318	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.933	0.964	48.771	0.049	0.049	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.042	-0.015	46.476	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.027	-0.028	45.218	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.005	0.008	49.344	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.058	-0.024	49.353	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.801	-0.862	51.337	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.859	0.939	47.811	0.046	0.046	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.018	-0.016	52.498	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.852	-0.931	52.947	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.058	-0.069	54.346	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.042	0.007	50.784	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.839	-0.900	54.734	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.878	-0.917	57.740	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.011	0.011	52.169	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.008	0.014	56.469	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.889	0.924	58.391	0.031	0.031	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.774	0.861	58.776	0.037	0.037	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.016	-0.016	56.531	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.844	-0.908	58.596	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.064	-0.023	54.003	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.025	0.025	52.251	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.000	-0.027	47.743	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.015	0.013	46.276	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.036	-0.016	42.837	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.029	0.017	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	PRO	0	0.010	-0.003	38.035	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.011	0.009	39.698	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.002	-0.008	37.785	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	LYS	1	1.000	0.988	40.659	0.054	0.054	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.026	-0.012	42.838	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.007	-0.026	43.056	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	HIS	0	0.057	0.035	45.694	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	HIS	0	-0.090	-0.064	47.051	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.012	0.010	47.121	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.065	-0.013	50.362	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.728	-0.880	53.026	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.917	-0.962	55.963	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.018	-0.003	58.592	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.000	-0.012	54.408	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.040	-0.004	55.490	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.019	0.004	60.086	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.012	-0.010	60.090	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.060	-0.005	57.428	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.835	0.920	61.426	0.035	0.035	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.011	0.001	63.742	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.011	0.017	65.212	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.043	-0.023	60.242	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.948	0.962	57.619	0.036	0.036	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.009	0.002	52.891	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.003	0.004	49.550	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.014	-0.007	46.292	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.022	0.006	43.291	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.013	0.015	41.692	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.883	0.896	37.584	0.071	0.071	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.040	0.038	43.258	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.012	0.002	44.814	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.036	0.005	44.459	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.068	-0.037	47.406	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.015	0.023	51.003	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.008	-0.035	52.838	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.840	-0.921	54.469	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.041	0.026	56.935	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.002	0.002	54.195	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.032	-0.017	57.175	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.017	0.012	60.029	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.001	0.015	60.237	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.025	-0.011	58.381	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.800	0.874	62.749	0.029	0.029	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.059	-0.037	65.294	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.021	-0.007	66.298	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.739	0.872	62.999	0.030	0.030	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.017	-0.008	58.484	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.042	-0.013	62.434	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.020	-0.042	59.113	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.001	0.004	55.508	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.011	0.001	52.655	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.031	-0.013	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.740	-0.839	43.711	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.022	0.007	42.815	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.009	-0.034	45.960	0.005	0.005	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.837	-0.907	46.931	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.005	-0.003	47.741	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.834	-0.883	42.471	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.017	-0.001	43.735	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.054	-0.038	45.975	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.021	0.016	49.415	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.024	0.018	51.311	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.937	0.942	54.612	0.035	0.035	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.770	-0.868	57.593	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.001	-0.010	54.506	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.047	-0.014	54.469	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.923	-0.955	58.292	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	296	MET	0	-0.075	-0.012	60.835	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.845	0.902	61.547	0.027	0.027	0.000	0.000	0.000	0.000
297	A	298	HIS	0	-0.006	-0.004	61.240	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.056	0.029	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.040	-0.009	52.410	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.010	-0.002	51.540	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.035	-0.044	46.802	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.024	-0.024	44.236	0.002	0.002	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.060	-0.033	39.764	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.010	-0.012	40.695	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.004	-0.006	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.015	0.008	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.066	-0.024	36.188	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.015	0.011	36.167	0.005	0.005	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.033	0.015	32.954	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.869	-0.944	31.983	-0.112	-0.112	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.019	-0.021	31.090	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	313	PHE	0	-0.026	-0.008	29.783	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	314	HIS	0	0.015	0.012	27.353	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.744	-0.830	26.133	-0.200	-0.200	0.000	0.000	0.000	0.000
315	A	316	PHE	0	0.006	-0.008	26.103	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.685	-0.825	23.046	-0.218	-0.218	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.830	0.872	21.696	0.180	0.180	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.027	0.007	21.425	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.045	-0.028	20.812	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	321	MET	0	0.022	0.040	17.371	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.041	-0.050	16.861	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.034	-0.041	17.840	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	324	ILE	0	0.043	0.021	13.135	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.773	-0.868	12.939	-0.667	-0.667	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.863	0.912	13.121	0.227	0.227	0.000	0.000	0.000	0.000
326	A	327	PHE	0	0.010	0.014	14.890	0.003	0.003	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.017	0.002	9.832	0.019	0.019	0.000	0.000	0.000	0.000
328	A	329	LEU	0	0.005	0.019	7.456	-0.178	-0.178	0.000	0.000	0.000	0.000
329	A	330	GLN	0	-0.068	-0.051	10.172	0.134	0.134	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.021	0.037	13.180	0.070	0.070	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.807	0.884	14.567	0.364	0.364	0.000	0.000	0.000	0.000
332	A	333	PRO	0	0.050	0.018	17.855	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.034	0.032	18.849	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.016	-0.007	21.407	0.020	0.020	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.055	-0.047	24.023	0.014	0.014	0.000	0.000	0.000	0.000
336	A	337	PRO	0	-0.006	0.003	24.018	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.034	-0.020	25.362	0.014	0.014	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.041	0.031	26.567	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.760	0.865	25.436	0.083	0.083	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.018	-0.007	23.566	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.002	0.004	19.741	0.012	0.012	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.014	-0.013	18.362	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	344	PRO	0	-0.011	0.016	15.888	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.057	-0.037	11.291	0.005	0.005	0.000	0.000	0.000	0.000
345	A	346	SER	0	0.023	0.019	7.084	0.019	0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)