FMO DATABASE

FMODB ID: V5LR1

Calculation Name: 4N06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N06

Chain ID: A

ChEMBL ID:

UniProt ID: O28401

Base Structure: X-ray

Registration Date: 2023-09-19

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5608371.765845
FMO2-HF: Nuclear repulsion	5472415.656752
FMO2-HF: Total energy	-135956.109094
FMO2-MP2: Total energy	-136354.758906

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:GLY)

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

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.
-19.569	-22.297	10.667	-4.188	-3.751	0.041

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.004

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	1	MET	0	-0.042	-0.035	3.867	2.737	3.818	-0.007	-0.605	-0.469	0.001
4	A	2	ARG	1	0.805	0.849	6.208	-2.706	-2.706	0.000	0.000	0.000	0.000
5	A	3	LEU	0	-0.018	-0.010	8.662	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.021	0.013	12.095	0.010	0.010	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.034	-0.017	14.693	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.754	-0.868	18.254	0.219	0.219	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.009	-0.005	21.044	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.032	0.001	24.704	0.000	0.000	0.000	0.000	0.000	0.000
11	A	9	GLY	0	-0.008	0.004	27.313	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.879	0.919	22.280	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	11	TYR	0	-0.007	-0.002	23.433	0.008	0.008	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.004	0.010	16.796	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.028	0.010	21.247	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.012	-0.005	19.748	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.821	-0.903	21.678	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	16	ASN	0	0.008	0.003	22.271	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.037	0.029	20.772	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.028	-0.005	17.404	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.034	0.018	14.601	0.038	0.038	0.000	0.000	0.000	0.000
22	A	20	VAL	0	-0.039	-0.038	17.577	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.025	0.023	17.797	0.020	0.020	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.861	0.918	20.568	0.015	0.015	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.781	-0.887	24.379	0.058	0.058	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.893	0.944	27.179	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.066	0.049	29.472	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.935	0.969	26.919	0.013	0.013	0.000	0.000	0.000	0.000
29	A	27	ALA	0	0.012	0.006	23.614	0.007	0.007	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.050	-0.027	22.343	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.942	0.965	12.695	0.148	0.148	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.904	0.951	18.350	0.111	0.111	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.018	0.000	11.823	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	32	ARG	1	0.852	0.915	10.326	0.845	0.845	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.011	-0.008	12.429	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.788	-0.897	10.230	-0.532	-0.532	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.829	-0.873	8.124	-1.266	-1.266	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.103	-0.046	7.144	-0.254	-0.254	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.813	0.891	1.979	-24.846	-28.737	10.675	-3.571	-3.213	0.040
40	A	38	GLN	0	-0.060	-0.033	6.735	0.538	0.538	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.021	0.002	9.766	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.005	0.002	12.129	0.049	0.049	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.011	0.002	15.203	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.014	0.003	17.109	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.086	0.035	21.038	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.790	0.886	24.608	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.020	0.030	21.843	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.027	0.011	23.796	0.006	0.006	0.000	0.000	0.000	0.000
49	A	47	ILE	0	-0.023	-0.018	18.657	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	48	SER	0	0.012	0.011	22.690	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.073	0.016	22.602	0.006	0.006	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.861	-0.926	22.966	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.014	0.011	19.174	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	52	ILE	0	0.026	0.011	18.360	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.899	0.947	18.290	0.027	0.027	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.020	-0.010	17.131	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.000	-0.002	13.320	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.022	0.010	13.978	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.879	0.953	15.412	0.207	0.207	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.057	-0.039	12.557	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.879	0.939	10.325	-0.166	-0.166	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.038	0.002	9.700	0.073	0.073	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.791	-0.893	9.992	0.656	0.656	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.008	-0.002	11.800	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	VAL	0	0.008	0.004	13.693	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.004	0.005	16.380	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.013	0.007	16.465	0.018	0.018	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.745	-0.879	20.786	0.182	0.182	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.023	-0.029	22.562	0.017	0.017	0.000	0.000	0.000	0.000
70	A	68	ASN	0	-0.024	-0.016	24.364	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	69	GLY	0	-0.022	-0.004	20.548	0.016	0.016	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.838	-0.898	20.455	0.259	0.259	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.052	-0.033	17.646	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.014	-0.003	21.070	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.036	0.019	21.139	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.752	0.841	13.573	-0.353	-0.353	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.002	0.014	17.185	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.021	-0.012	14.783	0.053	0.053	0.000	0.000	0.000	0.000
79	A	77	HIS	0	0.025	0.025	14.691	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	78	PRO	0	0.031	0.018	16.344	0.037	0.037	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.023	-0.012	15.500	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.002	0.009	18.728	0.006	0.006	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.052	0.027	20.465	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	82	THR	0	-0.068	-0.050	20.585	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.068	0.036	23.163	0.007	0.007	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.919	0.971	25.897	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.023	0.007	21.527	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.937	0.980	23.699	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.893	0.951	26.417	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.787	-0.885	27.642	0.068	0.068	0.000	0.000	0.000	0.000
91	A	89	GLN	0	-0.036	-0.019	24.511	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	TYR	0	-0.050	-0.072	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.014	0.004	31.037	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	92	ALA	0	-0.003	-0.001	29.558	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	TYR	0	-0.055	-0.035	31.399	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	GLY	0	-0.004	0.001	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.812	-0.890	33.903	0.076	0.076	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.911	0.932	34.361	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.751	0.850	29.620	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.065	0.031	29.695	0.010	0.010	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.040	-0.010	30.576	0.008	0.008	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.035	-0.017	27.328	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.033	-0.016	24.301	0.008	0.008	0.000	0.000	0.000	0.000
104	A	102	ALA	0	-0.005	0.008	26.756	0.011	0.011	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.819	0.892	28.934	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.796	-0.914	25.214	0.132	0.132	0.000	0.000	0.000	0.000
107	A	105	PHE	0	0.004	-0.014	22.011	0.015	0.015	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.017	0.009	24.841	0.012	0.012	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.822	0.909	26.873	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.023	0.004	21.705	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.772	0.879	23.724	-0.185	-0.185	0.000	0.000	0.000	0.000
112	A	110	MET	0	0.029	0.027	24.884	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.082	0.034	25.091	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.092	-0.064	20.768	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	GLN	0	-0.016	-0.004	23.563	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	114	MET	0	0.019	0.027	26.360	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.007	0.014	23.865	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.072	-0.032	21.815	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.052	0.026	25.327	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.007	-0.013	27.547	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	119	ASN	0	-0.070	-0.034	23.758	0.005	0.005	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.009	0.005	25.917	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.060	0.040	28.930	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.925	0.956	27.042	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	123	ALA	0	-0.054	-0.028	28.539	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.911	0.964	29.749	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.825	0.905	34.113	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.791	-0.879	36.272	0.045	0.045	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.022	-0.001	34.673	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	ASN	0	0.009	-0.007	36.867	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.085	0.038	37.777	0.004	0.004	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.870	-0.918	39.627	0.058	0.058	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.021	0.019	34.692	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.037	-0.021	34.949	0.005	0.005	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.833	-0.910	35.970	0.060	0.060	0.000	0.000	0.000	0.000
136	A	134	SER	0	0.028	-0.002	37.650	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.048	-0.026	31.119	0.005	0.005	0.000	0.000	0.000	0.000
138	A	136	LEU	0	-0.041	-0.025	33.358	0.005	0.005	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.827	0.908	35.443	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	138	ALA	0	0.062	0.036	34.706	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.867	0.925	30.418	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.980	0.989	33.404	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.841	-0.914	36.433	0.079	0.079	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.026	-0.016	30.313	0.002	0.002	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.901	-0.959	33.395	0.089	0.089	0.000	0.000	0.000	0.000
146	A	144	ALA	0	-0.001	0.014	34.287	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	CYS	0	-0.074	-0.040	34.357	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.007	-0.016	30.006	0.003	0.003	0.000	0.000	0.000	0.000
149	A	147	ASN	0	-0.039	-0.038	33.400	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.864	-0.914	36.504	0.075	0.075	0.000	0.000	0.000	0.000
151	A	149	LEU	0	-0.046	-0.028	30.440	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.829	-0.933	32.422	0.097	0.097	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.005	0.025	34.960	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.059	-0.018	36.588	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	153	GLU	-1	-0.838	-0.913	36.389	0.083	0.083	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.037	-0.027	37.816	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	GLU	-1	-0.802	-0.892	37.888	0.062	0.062	0.000	0.000	0.000	0.000
158	A	156	MET	0	0.034	0.027	36.529	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.026	0.015	32.311	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.763	-0.873	35.420	0.093	0.093	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.815	0.897	38.064	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.006	0.003	36.152	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	161	ARG	1	0.807	0.907	33.095	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.839	-0.934	35.610	0.103	0.103	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.874	0.943	38.130	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.016	0.005	31.896	0.002	0.002	0.000	0.000	0.000	0.000
167	A	165	LEU	0	0.009	0.000	31.813	0.006	0.006	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.014	0.018	34.285	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.012	-0.005	34.567	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.789	-0.893	29.473	0.163	0.163	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.002	0.007	32.032	0.007	0.007	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.852	0.917	34.220	-0.086	-0.086	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.049	0.026	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	172	SER	0	-0.028	-0.037	30.125	0.007	0.007	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.772	0.874	31.488	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	174	HIS	0	0.057	0.031	34.556	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	TYR	0	-0.037	-0.050	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	176	TRP	0	0.000	-0.031	25.586	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.752	-0.842	31.861	0.096	0.096	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.035	0.027	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.048	-0.029	27.680	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	SER	0	-0.075	-0.053	31.259	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.027	0.027	34.218	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	182	VAL	0	-0.069	-0.041	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.067	-0.032	28.803	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.000	0.006	31.694	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.817	-0.915	34.685	0.080	0.080	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.804	-0.889	34.698	0.087	0.087	0.000	0.000	0.000	0.000
189	A	187	TYR	0	-0.090	-0.086	29.115	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	ARG	1	0.842	0.924	33.915	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.027	-0.015	30.345	0.005	0.005	0.000	0.000	0.000	0.000
192	A	190	ASN	0	0.025	-0.002	34.193	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	GLY	0	0.081	0.047	33.939	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.772	0.899	25.683	-0.190	-0.190	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.818	0.897	31.625	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	194	GLY	0	-0.046	-0.022	31.034	0.007	0.007	0.000	0.000	0.000	0.000
197	A	195	ILE	0	0.026	0.010	24.789	0.007	0.007	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.773	-0.910	23.792	0.247	0.247	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.043	0.009	27.959	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.071	0.036	30.200	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	199	SER	0	0.001	0.012	32.385	0.005	0.005	0.000	0.000	0.000	0.000
202	A	200	PRO	0	-0.011	-0.004	31.119	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.964	0.979	33.014	-0.130	-0.130	0.000	0.000	0.000	0.000
204	A	202	TYR	0	0.063	0.026	30.534	0.003	0.003	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.044	0.036	30.712	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.886	0.937	32.840	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	205	ASP	-1	-0.728	-0.851	32.349	0.121	0.121	0.000	0.000	0.000	0.000
208	A	206	ILE	0	0.091	0.026	28.032	0.010	0.010	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.046	0.036	27.853	0.015	0.015	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.009	-0.030	27.378	0.024	0.024	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.024	0.002	27.871	0.011	0.011	0.000	0.000	0.000	0.000
212	A	210	MET	0	-0.032	-0.012	23.661	0.014	0.014	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.006	-0.006	22.944	0.030	0.030	0.000	0.000	0.000	0.000
214	A	212	ASN	0	-0.008	0.006	23.336	0.018	0.018	0.000	0.000	0.000	0.000
215	A	213	TYR	0	0.055	0.040	18.639	0.029	0.029	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.020	-0.013	18.857	0.038	0.038	0.000	0.000	0.000	0.000
217	A	215	TYR	0	-0.075	-0.076	18.394	0.041	0.041	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.018	-0.011	19.760	0.026	0.026	0.000	0.000	0.000	0.000
219	A	217	ILE	0	0.000	0.006	14.882	0.033	0.033	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.041	-0.014	14.284	0.091	0.091	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.048	0.018	15.825	0.046	0.046	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.022	0.019	15.706	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	221	GLU	-1	-0.778	-0.869	8.874	1.995	1.995	0.000	0.000	0.000	0.000
224	A	222	CYS	0	-0.068	-0.032	13.420	0.004	0.004	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.029	0.010	15.901	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	224	LYS	1	0.836	0.925	8.356	-1.482	-1.482	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.026	-0.022	12.690	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	226	VAL	0	0.022	0.003	13.733	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.799	-0.891	16.548	0.269	0.269	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.077	-0.048	11.153	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.047	-0.006	14.429	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.019	-0.023	16.528	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	231	LEU	0	-0.006	0.001	19.111	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.806	-0.886	21.334	0.156	0.156	0.000	0.000	0.000	0.000
235	A	233	PRO	0	-0.011	-0.017	20.348	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	TYR	0	0.028	0.008	22.799	0.010	0.010	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.001	0.023	26.576	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	236	GLY	0	-0.022	-0.006	26.744	0.007	0.007	0.000	0.000	0.000	0.000
239	A	237	PHE	0	0.001	-0.009	25.837	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	238	LEU	0	0.014	0.008	27.696	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	239	HIS	1	0.813	0.888	26.458	-0.183	-0.183	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.007	0.016	29.261	0.010	0.010	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.781	-0.897	30.825	0.142	0.142	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.003	-0.002	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.115	-0.066	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	244	GLY	0	0.022	0.024	31.234	0.004	0.004	0.000	0.000	0.000	0.000
247	A	245	ARG	1	0.920	0.954	26.746	-0.177	-0.177	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.015	0.015	22.954	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	247	SER	0	0.028	-0.011	24.003	0.021	0.021	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.015	0.015	22.058	0.008	0.008	0.000	0.000	0.000	0.000
251	A	249	ALA	0	-0.041	-0.010	19.623	0.020	0.020	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.008	-0.008	20.300	0.031	0.031	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.767	-0.879	22.712	0.189	0.189	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.027	-0.003	16.137	0.003	0.003	0.000	0.000	0.000	0.000
255	A	253	MET	0	-0.002	0.002	18.408	0.031	0.031	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.782	-0.857	19.474	0.227	0.227	0.000	0.000	0.000	0.000
257	A	255	ASN	0	-0.051	-0.032	18.582	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	256	PHE	0	-0.016	-0.020	14.993	0.022	0.022	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.789	0.879	17.413	-0.244	-0.244	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.042	0.000	19.475	0.013	0.013	0.000	0.000	0.000	0.000
261	A	259	GLN	0	0.003	-0.008	16.503	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	VAL	0	-0.019	-0.009	13.166	0.013	0.013	0.000	0.000	0.000	0.000
263	A	261	VAL	0	0.028	0.025	15.650	0.021	0.021	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.692	-0.783	18.590	0.221	0.221	0.000	0.000	0.000	0.000
265	A	263	ARG	1	0.898	0.941	17.597	-0.273	-0.273	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.020	0.006	16.029	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.032	0.007	19.250	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.010	-0.004	22.684	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.819	0.900	15.288	-0.315	-0.315	0.000	0.000	0.000	0.000
270	A	268	LEU	0	-0.001	-0.003	19.632	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.025	0.014	23.301	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	270	SER	0	-0.075	-0.036	25.124	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	271	TYR	0	-0.010	-0.009	23.983	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.829	0.913	27.222	-0.097	-0.097	0.000	0.000	0.000	0.000
275	A	273	GLN	0	-0.019	-0.009	21.740	0.008	0.008	0.000	0.000	0.000	0.000
276	A	274	ILE	0	-0.023	0.003	22.399	0.006	0.006	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.896	0.968	26.572	-0.097	-0.097	0.000	0.000	0.000	0.000
278	A	276	PRO	0	0.034	0.008	30.346	0.007	0.007	0.000	0.000	0.000	0.000
279	A	277	GLU	-1	-0.848	-0.940	32.934	0.090	0.090	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.821	-0.875	28.586	0.125	0.125	0.000	0.000	0.000	0.000
281	A	279	CYS	0	-0.068	-0.020	30.218	0.008	0.008	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.737	-0.847	30.440	0.100	0.100	0.000	0.000	0.000	0.000
283	A	281	LYS	1	0.904	0.959	33.092	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	282	ARG	1	0.849	0.901	31.643	-0.109	-0.109	0.000	0.000	0.000	0.000
285	A	283	ASN	0	0.026	0.007	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	284	MET	0	0.020	0.012	37.341	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	285	VAL	0	-0.034	-0.022	32.765	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	GLN	0	-0.040	-0.027	28.390	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.013	-0.012	23.562	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	289	SER	0	0.029	-0.006	27.486	0.002	0.002	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.774	-0.860	25.615	0.164	0.164	0.000	0.000	0.000	0.000
292	A	291	ASN	0	0.014	0.001	24.050	0.015	0.015	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.058	0.038	23.030	0.016	0.016	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.733	0.838	21.216	-0.181	-0.181	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.820	0.894	19.514	-0.114	-0.114	0.000	0.000	0.000	0.000
296	A	295	LEU	0	0.020	0.020	18.214	0.036	0.036	0.000	0.000	0.000	0.000
297	A	296	LEU	0	0.008	0.013	18.064	0.031	0.031	0.000	0.000	0.000	0.000
298	A	297	LEU	0	0.012	0.004	15.295	0.057	0.057	0.000	0.000	0.000	0.000
299	A	298	ALA	0	-0.011	-0.008	13.805	0.100	0.100	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.020	-0.022	13.057	0.067	0.067	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.025	0.003	13.951	0.038	0.038	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.008	-0.008	9.898	0.146	0.146	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.826	-0.887	8.899	0.730	0.730	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.831	0.916	9.540	-0.355	-0.355	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.017	0.008	8.738	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.763	-0.840	4.798	6.658	6.740	-0.001	-0.012	-0.069	0.000
307	A	306	SER	0	-0.072	-0.031	6.112	-0.530	-0.530	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.938	0.945	6.581	0.333	0.333	0.000	0.000	0.000	0.000
309	A	308	THR	0	0.002	0.007	9.371	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	309	GLN	0	0.024	0.018	12.013	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.020	-0.049	13.714	0.021	0.021	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.811	0.876	15.174	-0.210	-0.210	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.062	0.044	17.699	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	313	ARG	1	0.906	0.958	9.248	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	314	ASN	0	0.046	0.021	10.484	0.064	0.064	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.035	-0.015	8.159	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.057	0.033	4.998	-0.089	-0.089	0.000	0.000	0.000	0.000
318	A	317	TYR	0	0.016	-0.024	6.892	0.019	0.019	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.024	0.001	5.331	-0.268	-0.268	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.049	-0.030	5.380	-0.306	-0.306	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.045	-0.012	7.778	-0.236	-0.236	0.000	0.000	0.000	0.000
322	A	321	ILE	0	0.034	0.022	11.040	-0.095	-0.095	0.000	0.000	0.000	0.000
323	A	322	LEU	0	0.003	-0.005	7.892	-0.115	-0.115	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.102	-0.039	11.775	-0.110	-0.110	0.000	0.000	0.000	0.000
325	A	324	HIS	0	0.103	0.053	13.438	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	325	ALA	0	0.033	0.025	14.913	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.958	0.971	10.647	-0.393	-0.393	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.771	-0.855	16.914	0.176	0.176	0.000	0.000	0.000	0.000
329	A	328	VAL	0	0.014	0.019	19.533	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	329	VAL	0	-0.040	-0.013	19.041	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.005	-0.005	20.894	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.003	-0.003	22.620	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.025	-0.008	23.977	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	333	ARG	1	0.768	0.883	22.131	-0.097	-0.097	0.000	0.000	0.000	0.000
335	A	334	GLY	0	0.017	0.025	27.211	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.827	-0.918	23.633	0.066	0.066	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.758	0.829	20.538	-0.137	-0.137	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.936	0.982	25.055	-0.090	-0.090	0.000	0.000	0.000	0.000
339	A	338	TYR	0	-0.002	0.004	19.453	0.005	0.005	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.762	-0.840	21.196	0.137	0.137	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.058	0.041	21.840	0.020	0.020	0.000	0.000	0.000	0.000
342	A	341	PHE	0	-0.078	-0.044	15.361	0.002	0.002	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.048	0.017	19.578	0.004	0.004	0.000	0.000	0.000	0.000
344	A	343	GLN	0	0.005	0.027	16.016	0.021	0.021	0.000	0.000	0.000	0.000
345	A	344	LYS	1	0.867	0.954	19.582	-0.194	-0.194	0.000	0.000	0.000	0.000

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