FMO DATABASE

FMODB ID: G5LZ1

Calculation Name: 2NYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NYV

Chain ID: A

ChEMBL ID:

UniProt ID: O67359

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2597804.959478
FMO2-HF: Nuclear repulsion	2514460.992046
FMO2-HF: Total energy	-83343.967431
FMO2-MP2: Total energy	-83593.305117

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.929	-11.1	15.867	-6.504	-13.193	-0.013

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 : -0.023 / q_NPA : -0.016

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	0.004	3.058	-1.086	1.034	0.039	-0.708	-1.452	0.001
4	A	4	ARG	1	0.817	0.876	5.584	0.274	0.274	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.010	0.007	8.817	0.041	0.041	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.011	0.000	9.092	0.137	0.137	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.032	-0.020	11.133	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.010	13.364	0.077	0.077	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.718	-0.852	15.822	0.152	0.152	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.067	-0.065	18.339	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.805	-0.882	21.640	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.008	0.007	22.265	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.002	0.002	16.503	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.017	0.014	18.133	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.059	-0.045	20.869	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.839	-0.881	24.492	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	-0.026	26.705	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.008	-0.007	28.954	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.929	0.959	30.583	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.650	-0.787	32.710	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	0.006	28.988	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.015	33.440	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.016	0.011	36.073	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.000	0.003	36.178	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.002	0.001	36.053	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.933	-0.966	38.467	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.906	0.960	41.164	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.041	-0.033	39.801	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.024	-0.008	40.637	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LYS	1	1.012	1.030	44.034	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.935	-0.956	45.459	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.052	-0.037	43.111	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.029	0.011	47.243	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.037	-0.028	44.194	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.848	-0.940	44.899	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.935	-0.973	45.011	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.056	-0.040	41.653	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.018	-0.008	38.073	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.040	-0.005	35.931	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.890	-0.958	38.228	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.043	-0.036	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.008	32.609	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	-0.015	28.271	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	LYN	0	0.020	0.020	27.955	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.060	-0.029	28.573	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.021	0.000	25.731	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.069	0.038	23.942	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.001	0.006	23.802	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.021	0.011	25.921	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.003	-0.006	28.148	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.834	0.891	31.618	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.045	0.039	29.153	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.016	-0.008	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.008	-0.012	32.374	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.932	33.664	0.074	0.074	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.908	0.953	28.272	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.020	-0.005	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.013	37.200	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.833	0.938	38.005	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.908	-0.952	39.790	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.916	0.958	42.993	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.017	-0.004	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.890	0.947	41.368	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.755	-0.854	37.413	0.069	0.069	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.826	-0.912	39.546	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.007	-0.019	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.007	0.001	34.723	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.920	-0.966	37.505	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.040	-0.002	39.332	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.027	0.007	33.589	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.887	0.936	30.759	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.920	0.968	36.687	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.804	0.873	39.939	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.009	0.003	30.670	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.004	34.653	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.929	-0.926	37.370	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.090	-0.065	38.321	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.011	0.016	33.587	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.007	-0.003	31.808	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.090	-0.036	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.065	-0.066	34.302	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.050	-0.037	28.706	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.909	0.956	28.912	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.032	0.027	23.953	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.067	0.048	21.843	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.024	-0.006	23.047	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.845	-0.940	19.277	-0.197	-0.197	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.001	0.027	18.246	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.000	-0.004	19.468	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.010	0.004	16.786	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.015	-0.017	14.340	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	0.003	15.616	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.914	-0.959	17.219	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.017	-0.008	14.871	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.019	-0.013	10.733	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.965	0.984	13.679	0.061	0.061	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.074	-0.022	16.311	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYN	0	0.008	0.008	8.199	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.038	-0.031	12.719	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.066	-0.026	7.423	0.055	0.055	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.797	0.883	12.713	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.032	-0.014	13.221	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.002	-0.002	15.503	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.033	-0.003	16.768	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.021	0.004	17.464	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.025	0.022	19.261	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.015	0.002	21.885	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.741	0.873	24.983	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.004	27.011	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.737	-0.850	27.039	0.074	0.074	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.949	-0.974	28.627	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.000	-0.007	30.689	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.027	-0.028	25.749	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.873	0.927	26.964	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.919	0.988	28.763	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.025	-0.010	27.910	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.009	23.823	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.844	-0.893	27.596	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.082	-0.032	30.393	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.078	-0.045	27.590	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.041	-0.019	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.007	-0.013	23.023	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.006	-0.026	23.558	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.000	-0.003	24.063	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.056	-0.026	19.554	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.056	-0.038	17.661	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.855	-0.926	18.119	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.026	-0.019	19.805	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.038	-0.014	20.440	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	-0.004	21.163	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.019	0.002	23.062	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.015	-0.001	25.477	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.869	-0.944	26.660	0.093	0.093	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.015	-0.001	25.187	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.029	0.017	22.044	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.012	0.003	27.055	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.854	-0.938	27.994	0.102	0.102	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.920	0.957	29.141	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.762	0.892	25.978	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.060	0.044	24.682	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.026	0.035	19.558	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.034	0.012	17.032	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.000	-0.046	18.827	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.037	0.024	20.249	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.045	0.046	13.987	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.001	0.003	15.729	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	LYN	0	0.046	0.018	17.612	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.012	-0.035	17.292	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.012	-0.008	12.373	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.926	-0.972	15.928	0.214	0.214	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.060	-0.029	18.754	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.047	-0.012	15.464	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.004	0.016	17.141	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.808	-0.874	11.955	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.837	-0.930	10.455	0.412	0.412	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.010	-0.004	10.119	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.917	-0.948	7.385	1.013	1.013	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.801	0.912	5.425	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.031	0.009	6.794	-0.350	-0.350	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.030	-0.016	5.447	0.578	0.729	-0.001	-0.009	-0.141	0.000
161	A	161	ILE	0	0.008	0.009	7.889	-0.403	-0.403	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.029	-0.021	10.275	0.100	0.100	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.041	0.012	12.376	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.791	-0.898	14.830	0.124	0.124	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.007	0.011	17.510	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.722	-0.862	16.419	0.204	0.204	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.005	-0.005	16.785	0.043	0.043	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.802	-0.901	15.368	0.286	0.286	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.018	-0.010	11.102	0.094	0.094	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.957	-0.989	13.144	0.375	0.375	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.033	-0.023	15.655	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.059	0.027	11.557	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.856	0.925	10.120	-0.480	-0.480	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.837	0.935	12.487	-0.332	-0.332	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.027	-0.017	13.490	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.006	0.012	11.163	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.048	-0.021	8.533	0.022	0.022	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.905	0.957	2.640	-7.307	-10.062	8.533	-1.941	-3.837	0.017
179	A	179	THR	0	-0.073	-0.036	5.784	-1.196	-1.190	-0.001	-0.010	0.006	0.000
180	A	180	ALA	0	0.028	-0.011	6.913	0.064	0.064	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.003	0.012	9.231	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.007	0.007	12.471	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.016	-0.033	14.841	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.080	-0.037	15.001	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.025	0.030	19.609	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.088	-0.086	21.356	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.047	-0.009	20.187	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.951	0.975	21.369	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.051	-0.030	21.159	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.017	-0.004	16.451	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.097	-0.071	18.054	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.019	-0.011	13.651	0.058	0.058	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.007	-0.005	9.547	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.007	0.016	8.543	0.097	0.097	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.866	-0.933	2.973	1.887	2.363	0.047	-0.113	-0.410	-0.001
196	A	196	PHE	0	-0.005	-0.010	2.397	-2.650	-1.754	2.084	-0.601	-2.380	-0.002
197	A	197	THR	0	0.017	-0.002	6.866	0.194	0.194	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.042	-0.015	9.590	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.043	-0.008	12.818	0.050	0.050	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.919	0.960	15.997	0.229	0.229	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.005	0.010	15.500	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.007	0.001	14.444	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.824	-0.931	12.616	-0.410	-0.410	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.016	-0.018	8.919	-0.123	-0.123	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.008	0.004	9.615	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.982	0.995	11.010	0.406	0.406	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	0.004	6.270	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.028	0.028	6.539	-0.514	-0.514	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.928	-0.957	7.949	-0.619	-0.619	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.117	-0.067	8.564	0.219	0.219	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.847	0.931	5.571	0.813	0.813	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.003	0.014	3.771	-1.010	-0.098	0.007	-0.332	-0.587	-0.002
213	A	213	VAL	0	-0.033	-0.012	2.173	-7.788	-6.654	5.108	-2.645	-3.597	-0.026
214	A	214	GLU	-1	-0.931	-0.971	3.095	3.116	4.088	0.052	-0.131	-0.893	0.000
215	A	215	PHE	0	-0.006	0.000	5.026	-0.515	-0.598	-0.001	-0.014	0.098	0.000
216	A	216	GLU	-1	-0.902	-0.957	7.432	0.171	0.171	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.014	0.009	9.011	0.084	0.084	0.000	0.000	0.000	0.000

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