FMO DATABASE

FMODB ID: 89R2Y

Calculation Name: 4O0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O0Q

Chain ID: A

ChEMBL ID:

UniProt ID: B8FW00

Base Structure: X-ray

Registration Date: 2023-09-23

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3626764.403879
FMO2-HF: Nuclear repulsion	3521357.964047
FMO2-HF: Total energy	-105406.439832
FMO2-MP2: Total energy	-105711.911854

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4: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.
-1.49	0.695	0.05	-0.778	-1.46	0.003

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / 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	-2	GLY	0	0.015	0.003	3.870	-1.175	0.083	-0.001	-0.548	-0.710	0.003
4	A	-1	SER	0	-0.054	0.000	3.144	0.019	0.792	0.053	-0.216	-0.611	0.000
5	A	0	HIS	1	0.798	0.864	4.913	1.580	1.655	-0.001	-0.013	-0.062	0.000
6	A	1	MET	0	-0.020	-0.005	8.017	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	2	LEU	0	-0.030	-0.009	10.326	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	3	ILE	0	-0.002	0.012	12.038	0.065	0.065	0.000	0.000	0.000	0.000
9	A	4	ILE	0	-0.037	-0.033	15.100	0.014	0.014	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.024	0.008	18.181	0.023	0.023	0.000	0.000	0.000	0.000
11	A	6	GLY	0	-0.022	-0.009	21.257	0.005	0.005	0.000	0.000	0.000	0.000
12	A	7	GLU	-1	-0.870	-0.959	24.202	-0.179	-0.179	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.812	0.902	26.384	0.157	0.157	0.000	0.000	0.000	0.000
14	A	9	ILE	0	-0.026	-0.003	29.594	0.011	0.011	0.000	0.000	0.000	0.000
15	A	10	ASN	0	0.161	0.088	29.781	0.009	0.009	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.075	0.026	32.763	0.004	0.004	0.000	0.000	0.000	0.000
17	A	12	THR	0	-0.052	-0.034	33.623	0.009	0.009	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.051	-0.027	31.787	0.004	0.004	0.000	0.000	0.000	0.000
19	A	14	PRO	0	0.000	0.002	35.745	0.003	0.003	0.000	0.000	0.000	0.000
20	A	15	SER	0	-0.022	-0.026	36.848	0.002	0.002	0.000	0.000	0.000	0.000
21	A	16	VAL	0	0.012	0.019	34.425	0.003	0.003	0.000	0.000	0.000	0.000
22	A	17	LYS	1	0.940	0.977	37.910	0.089	0.089	0.000	0.000	0.000	0.000
23	A	18	LYS	1	0.890	0.936	40.272	0.070	0.070	0.000	0.000	0.000	0.000
24	A	19	ALA	0	-0.012	0.001	39.823	0.003	0.003	0.000	0.000	0.000	0.000
25	A	20	ILE	0	0.016	-0.001	37.518	0.001	0.001	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.923	-0.955	41.782	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	22	ALA	0	-0.047	-0.029	45.172	0.003	0.003	0.000	0.000	0.000	0.000
28	A	23	LYS	1	0.953	0.977	43.716	0.076	0.076	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.872	-0.933	42.757	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	25	GLU	-1	-0.877	-0.952	40.853	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	26	LYS	1	0.877	0.953	39.543	0.076	0.076	0.000	0.000	0.000	0.000
32	A	27	LEU	0	-0.004	-0.001	36.587	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.031	0.011	35.237	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	29	ARG	1	1.014	1.006	34.488	0.087	0.087	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.886	-0.947	34.200	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	31	LEU	0	-0.092	-0.048	31.702	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.048	0.034	30.162	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	33	LEU	0	-0.006	0.006	29.289	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	34	ARG	1	0.965	0.980	29.113	0.113	0.113	0.000	0.000	0.000	0.000
40	A	35	GLN	0	-0.016	-0.019	25.925	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	36	SER	0	0.062	0.037	24.626	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	37	GLU	-1	-0.969	-0.981	24.488	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	38	ALA	0	-0.165	-0.093	23.534	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	39	GLY	0	-0.035	-0.016	20.243	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.055	-0.016	19.773	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	41	ASP	-1	-0.820	-0.905	17.407	-0.398	-0.398	0.000	0.000	0.000	0.000
47	A	42	TYR	0	-0.004	-0.009	18.679	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.059	-0.034	23.273	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	44	ASP	-1	-0.803	-0.904	25.672	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	45	VAL	0	-0.041	-0.022	27.242	0.010	0.010	0.000	0.000	0.000	0.000
51	A	46	CYS	0	0.025	0.037	30.784	0.004	0.004	0.000	0.000	0.000	0.000
52	A	47	ALA	0	0.027	0.005	32.609	0.004	0.004	0.000	0.000	0.000	0.000
53	A	48	SER	0	-0.035	-0.027	35.462	0.005	0.005	0.000	0.000	0.000	0.000
54	A	49	THR	0	-0.032	-0.005	37.092	0.002	0.002	0.000	0.000	0.000	0.000
55	A	50	SER	0	-0.003	0.000	40.514	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	51	PRO	0	0.063	0.014	41.087	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.926	-0.966	42.166	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	53	LEU	0	0.029	0.022	43.781	0.001	0.001	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.837	-0.869	35.869	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.028	0.005	39.052	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	56	GLU	-1	-0.900	-0.950	39.860	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	57	THR	0	-0.037	-0.042	38.386	0.000	0.000	0.000	0.000	0.000	0.000
63	A	58	LEU	0	-0.028	-0.017	33.569	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	59	GLN	0	0.036	0.025	36.563	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	60	TRP	0	0.001	0.013	38.633	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	61	LEU	0	-0.038	-0.027	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.046	-0.022	32.701	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	63	ASP	-1	-0.901	-0.940	35.047	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	64	ILE	0	0.022	0.005	37.096	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	65	VAL	0	-0.055	-0.028	30.683	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	66	GLN	0	0.011	0.001	32.306	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.995	-0.983	34.044	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	68	ALA	0	-0.086	-0.029	33.862	0.003	0.003	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.043	-0.033	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.909	-0.955	28.987	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	71	THR	0	-0.085	-0.033	24.061	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	72	PRO	0	-0.020	-0.007	23.584	0.014	0.014	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.034	0.022	25.774	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	74	CYS	0	-0.065	-0.040	24.197	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.001	0.008	26.148	0.009	0.009	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.900	-0.950	28.176	-0.167	-0.167	0.000	0.000	0.000	0.000
82	A	77	SER	0	-0.018	-0.053	29.443	0.012	0.012	0.000	0.000	0.000	0.000
83	A	78	PRO	0	-0.044	-0.007	31.158	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	79	ASN	0	-0.022	-0.030	32.898	0.005	0.005	0.000	0.000	0.000	0.000
85	A	80	PRO	0	0.074	0.039	32.983	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.952	0.970	34.153	0.077	0.077	0.000	0.000	0.000	0.000
87	A	82	ALA	0	0.030	0.009	35.880	0.002	0.002	0.000	0.000	0.000	0.000
88	A	83	ILE	0	0.040	0.021	30.558	0.000	0.000	0.000	0.000	0.000	0.000
89	A	84	GLN	0	-0.054	-0.041	33.847	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	85	GLN	0	-0.064	-0.030	35.785	0.002	0.002	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.071	0.029	34.035	0.003	0.003	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.004	0.021	29.864	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	88	LEU	0	-0.039	-0.029	33.702	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	89	TYR	0	-0.014	0.003	36.268	0.004	0.004	0.000	0.000	0.000	0.000
95	A	90	ALA	0	-0.034	-0.002	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	91	LYS	1	0.902	0.930	33.146	0.110	0.110	0.000	0.000	0.000	0.000
97	A	92	ARG	1	0.898	0.953	27.787	0.153	0.153	0.000	0.000	0.000	0.000
98	A	93	PRO	0	-0.016	0.006	25.864	0.000	0.000	0.000	0.000	0.000	0.000
99	A	94	GLY	0	0.041	0.018	24.565	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	95	LEU	0	-0.056	-0.019	20.486	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	96	ILE	0	0.022	0.012	23.952	0.016	0.016	0.000	0.000	0.000	0.000
102	A	97	ASN	0	-0.034	-0.023	24.478	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	98	SER	0	0.056	0.012	24.646	0.013	0.013	0.000	0.000	0.000	0.000
104	A	99	VAL	0	-0.047	-0.010	24.719	0.014	0.014	0.000	0.000	0.000	0.000
105	A	100	SER	0	0.024	0.006	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	101	LEU	0	0.004	-0.010	26.686	0.004	0.004	0.000	0.000	0.000	0.000
107	A	102	GLU	-1	-0.962	-0.971	29.061	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	103	GLY	0	-0.007	-0.009	31.927	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.921	-0.959	34.450	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	105	LYS	1	0.883	0.952	30.009	0.117	0.117	0.000	0.000	0.000	0.000
111	A	106	CYS	0	-0.036	-0.020	27.882	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	107	GLU	-1	-0.868	-0.947	30.013	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	108	VAL	0	-0.011	0.006	33.406	0.003	0.003	0.000	0.000	0.000	0.000
114	A	109	ILE	0	-0.024	-0.011	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	110	PHE	0	-0.011	-0.021	24.746	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	111	PRO	0	0.020	0.007	29.398	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	112	LEU	0	-0.055	0.005	31.581	0.002	0.002	0.000	0.000	0.000	0.000
118	A	113	ILE	0	-0.009	0.000	25.196	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	114	GLN	0	0.031	0.049	28.227	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	115	GLY	0	-0.006	0.000	28.611	0.006	0.006	0.000	0.000	0.000	0.000
121	A	116	THR	0	-0.095	-0.059	28.064	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	117	SER	0	-0.025	-0.041	23.906	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	118	TRP	0	0.053	0.036	23.788	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	119	GLN	0	-0.007	0.008	18.388	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	120	VAL	0	-0.005	-0.001	21.192	0.017	0.017	0.000	0.000	0.000	0.000
126	A	121	ILE	0	0.042	0.021	20.275	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	122	ALA	0	-0.003	-0.002	20.576	0.027	0.027	0.000	0.000	0.000	0.000
128	A	123	LEU	0	0.000	-0.001	20.876	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	124	THR	0	-0.009	-0.013	20.063	0.008	0.008	0.000	0.000	0.000	0.000
130	A	125	CYS	0	-0.052	-0.032	23.077	0.005	0.005	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.806	-0.910	26.836	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	127	ASN	0	0.050	0.012	30.035	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	128	SER	0	-0.047	0.000	32.308	0.006	0.006	0.000	0.000	0.000	0.000
134	A	129	GLY	0	-0.015	0.005	31.780	0.003	0.003	0.000	0.000	0.000	0.000
135	A	130	ILE	0	-0.022	-0.022	26.445	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	131	PRO	0	0.050	0.026	24.738	0.010	0.010	0.000	0.000	0.000	0.000
137	A	132	GLN	0	-0.017	-0.025	27.016	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.876	-0.914	24.863	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	134	VAL	0	0.017	-0.011	18.352	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	135	GLN	0	0.033	0.017	20.797	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	136	SER	0	0.034	0.011	22.241	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	137	ARG	1	0.774	0.885	20.571	0.147	0.147	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.019	-0.011	17.192	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	139	GLU	-1	-0.931	-0.956	19.632	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	140	ILE	0	-0.003	0.002	22.829	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	141	ALA	0	-0.009	-0.015	18.391	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	142	GLN	0	-0.043	-0.008	20.510	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	143	ALA	0	0.022	0.009	21.279	0.002	0.002	0.000	0.000	0.000	0.000
149	A	144	LEU	0	-0.038	-0.023	22.066	0.002	0.002	0.000	0.000	0.000	0.000
150	A	145	VAL	0	-0.030	-0.007	18.151	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.917	-0.969	21.486	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	147	LYS	1	0.931	0.977	24.367	0.108	0.108	0.000	0.000	0.000	0.000
153	A	148	ALA	0	0.029	0.015	22.798	0.005	0.005	0.000	0.000	0.000	0.000
154	A	149	GLN	0	-0.017	-0.011	22.453	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	150	SER	0	-0.090	-0.046	24.774	0.009	0.009	0.000	0.000	0.000	0.000
156	A	151	TYR	0	-0.019	-0.012	27.594	0.008	0.008	0.000	0.000	0.000	0.000
157	A	152	ASP	-1	-0.904	-0.956	25.998	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	153	ILE	0	-0.104	-0.037	21.975	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	154	ALA	0	0.013	-0.007	19.233	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	155	GLN	0	0.107	0.019	14.650	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	156	GLU	-1	-0.938	-0.960	13.707	-0.497	-0.497	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.807	0.900	15.809	0.186	0.186	0.000	0.000	0.000	0.000
163	A	158	ILE	0	0.020	0.013	17.502	0.021	0.021	0.000	0.000	0.000	0.000
164	A	159	HIS	0	0.025	0.026	15.963	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	160	ILE	0	0.012	0.001	15.897	0.041	0.041	0.000	0.000	0.000	0.000
166	A	161	ASP	-1	-0.817	-0.915	16.454	-0.297	-0.297	0.000	0.000	0.000	0.000
167	A	162	PRO	0	0.006	-0.004	15.965	0.031	0.031	0.000	0.000	0.000	0.000
168	A	163	LEU	0	-0.046	-0.016	19.228	0.026	0.026	0.000	0.000	0.000	0.000
169	A	164	VAL	0	-0.029	-0.009	19.113	0.020	0.020	0.000	0.000	0.000	0.000
170	A	165	ILE	0	0.001	0.004	21.069	0.009	0.009	0.000	0.000	0.000	0.000
171	A	166	ALA	0	0.009	-0.002	23.289	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	167	LEU	0	-0.003	-0.018	21.747	0.007	0.007	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.074	-0.058	24.855	0.009	0.009	0.000	0.000	0.000	0.000
174	A	169	ALA	0	-0.003	0.008	28.138	0.007	0.007	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.792	-0.879	24.920	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	171	ASN	0	0.030	-0.001	24.489	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	172	GLY	0	-0.013	-0.005	21.527	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	173	ALA	0	-0.028	-0.005	20.297	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	174	LEU	0	0.019	0.010	14.354	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.005	-0.014	15.918	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	176	LYS	1	0.902	0.940	16.112	0.084	0.084	0.000	0.000	0.000	0.000
182	A	177	PHE	0	0.032	0.024	12.822	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	178	ALA	0	0.012	0.008	11.782	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	179	GLU	-1	-0.786	-0.865	12.244	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	180	ALA	0	0.008	0.002	14.221	0.004	0.004	0.000	0.000	0.000	0.000
186	A	181	THR	0	0.020	-0.004	9.897	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	182	ARG	1	0.800	0.893	9.006	0.032	0.032	0.000	0.000	0.000	0.000
188	A	183	GLN	0	-0.053	-0.053	10.534	0.013	0.013	0.000	0.000	0.000	0.000
189	A	184	ILE	0	0.038	0.026	13.357	0.011	0.011	0.000	0.000	0.000	0.000
190	A	185	LYS	1	0.881	0.936	6.806	1.046	1.046	0.000	0.000	0.000	0.000
191	A	186	ALA	0	-0.061	-0.021	9.845	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	187	ASN	0	-0.005	0.002	10.685	0.048	0.048	0.000	0.000	0.000	0.000
193	A	188	TYR	0	-0.017	-0.011	12.942	0.029	0.029	0.000	0.000	0.000	0.000
194	A	189	PRO	0	0.006	-0.004	9.245	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	190	MET	0	-0.065	-0.036	9.329	-0.237	-0.237	0.000	0.000	0.000	0.000
196	A	191	ILE	0	-0.014	0.032	11.863	0.000	0.000	0.000	0.000	0.000	0.000
197	A	192	ASN	0	-0.049	-0.010	11.088	-0.196	-0.196	0.000	0.000	0.000	0.000
198	A	193	VAL	0	-0.007	-0.004	11.490	0.085	0.085	0.000	0.000	0.000	0.000
199	A	194	THR	0	-0.041	-0.036	12.939	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	195	SER	0	0.014	-0.031	15.725	0.034	0.034	0.000	0.000	0.000	0.000
201	A	196	GLY	0	0.075	0.060	18.144	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	197	LEU	0	-0.009	-0.008	17.314	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	198	SER	0	-0.033	-0.024	20.832	0.011	0.011	0.000	0.000	0.000	0.000
204	A	199	ASN	0	0.070	0.031	23.801	0.018	0.018	0.000	0.000	0.000	0.000
205	A	200	ILE	0	0.006	0.024	20.061	0.015	0.015	0.000	0.000	0.000	0.000
206	A	201	SER	0	0.010	-0.011	23.061	0.017	0.017	0.000	0.000	0.000	0.000
207	A	202	PHE	0	-0.003	-0.002	25.687	0.009	0.009	0.000	0.000	0.000	0.000
208	A	203	GLY	0	0.043	0.033	28.928	0.002	0.002	0.000	0.000	0.000	0.000
209	A	204	MET	0	-0.025	0.006	25.523	0.003	0.003	0.000	0.000	0.000	0.000
210	A	205	PRO	0	0.021	0.010	30.039	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	206	LEU	0	0.018	-0.014	28.456	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	207	ARG	1	0.938	0.958	26.972	0.117	0.117	0.000	0.000	0.000	0.000
213	A	208	LYS	1	0.949	0.977	25.188	0.118	0.118	0.000	0.000	0.000	0.000
214	A	209	VAL	0	0.082	0.048	23.618	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	210	VAL	0	-0.002	0.007	22.164	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	211	ASN	0	0.098	0.054	20.812	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	212	GLN	0	0.006	0.010	19.320	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	213	ASN	0	-0.044	-0.038	17.567	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	214	PHE	0	0.019	0.015	16.185	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.049	0.023	14.481	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	216	THR	0	-0.021	-0.013	12.830	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	217	LEU	0	-0.025	-0.025	11.342	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	218	ALA	0	0.029	0.025	10.838	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	219	MET	0	-0.019	-0.006	9.386	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	220	PHE	0	-0.064	-0.024	5.776	-0.226	-0.226	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.053	-0.035	6.099	-0.161	-0.161	0.000	0.000	0.000	0.000
227	A	222	GLY	0	-0.018	-0.002	6.317	0.017	0.017	0.000	0.000	0.000	0.000
228	A	223	MET	0	-0.059	-0.006	7.229	0.032	0.032	0.000	0.000	0.000	0.000
229	A	224	ASP	-1	-0.782	-0.872	8.489	-1.251	-1.251	0.000	0.000	0.000	0.000
230	A	225	SER	0	0.027	-0.009	10.673	0.008	0.008	0.000	0.000	0.000	0.000
231	A	226	ALA	0	-0.004	-0.011	14.383	0.008	0.008	0.000	0.000	0.000	0.000
232	A	227	ILE	0	0.017	0.050	17.246	0.006	0.006	0.000	0.000	0.000	0.000
233	A	228	LEU	0	-0.017	-0.023	17.973	0.007	0.007	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.781	-0.903	22.183	-0.160	-0.160	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.001	-0.004	21.888	0.002	0.002	0.000	0.000	0.000	0.000
236	A	231	LEU	0	-0.036	-0.018	23.227	0.008	0.008	0.000	0.000	0.000	0.000
237	A	232	ASN	0	-0.053	-0.009	24.585	0.020	0.020	0.000	0.000	0.000	0.000
238	A	233	ARG	1	0.879	0.896	23.950	0.107	0.107	0.000	0.000	0.000	0.000
239	A	234	ASP	-1	-0.903	-0.934	23.636	-0.133	-0.133	0.000	0.000	0.000	0.000
240	A	235	LEU	0	-0.031	-0.019	19.518	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	236	LEU	0	0.016	0.016	18.982	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	237	ALA	0	-0.018	-0.023	18.795	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	238	ALA	0	0.018	0.010	17.748	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	239	LEU	0	0.040	0.030	14.290	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	240	LEU	0	-0.003	-0.014	13.775	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	241	ALA	0	-0.017	-0.010	14.105	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	242	THR	0	0.007	-0.004	10.434	0.011	0.011	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.777	-0.889	9.588	-0.956	-0.956	0.000	0.000	0.000	0.000
249	A	244	ALA	0	-0.064	-0.038	9.091	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	245	LEU	0	-0.040	-0.027	10.107	0.043	0.043	0.000	0.000	0.000	0.000
251	A	246	LEU	0	-0.032	0.005	5.563	0.056	0.056	0.000	0.000	0.000	0.000
252	A	247	GLY	0	-0.008	0.008	5.077	-0.322	-0.243	-0.001	-0.001	-0.077	0.000
253	A	248	ARG	1	0.904	0.947	4.960	1.763	1.763	0.000	0.000	0.000	0.000
254	A	249	ASP	-1	-0.777	-0.875	7.900	-0.233	-0.233	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.943	0.969	7.826	0.577	0.577	0.000	0.000	0.000	0.000
256	A	251	HIS	0	-0.019	-0.024	12.984	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	252	CYS	0	0.031	0.032	14.259	0.017	0.017	0.000	0.000	0.000	0.000
258	A	253	ARG	1	0.890	0.951	15.609	0.107	0.107	0.000	0.000	0.000	0.000
259	A	254	ASN	0	0.023	0.000	14.197	0.056	0.056	0.000	0.000	0.000	0.000
260	A	255	PHE	0	0.049	0.032	16.338	0.021	0.021	0.000	0.000	0.000	0.000
261	A	256	ALA	0	-0.002	-0.003	18.175	0.020	0.020	0.000	0.000	0.000	0.000
262	A	257	ASN	0	-0.023	-0.027	20.703	0.031	0.031	0.000	0.000	0.000	0.000
263	A	258	ALA	0	0.021	0.026	20.773	0.013	0.013	0.000	0.000	0.000	0.000
264	A	259	TYR	0	0.039	0.024	22.419	0.010	0.010	0.000	0.000	0.000	0.000
265	A	260	ARG	1	0.886	0.944	23.733	0.105	0.105	0.000	0.000	0.000	0.000
266	A	261	LYS	1	0.873	0.919	23.484	0.155	0.155	0.000	0.000	0.000	0.000
267	A	262	ASN	0	-0.037	-0.017	27.444	0.000	0.000	0.000	0.000	0.000	0.000
268	A	263	LYS	1	1.020	1.016	23.297	0.179	0.179	0.000	0.000	0.000	0.000
269	A	264	ILE	0	0.028	0.040	20.441	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	265	GLY	0	0.028	0.008	24.658	0.011	0.011	0.000	0.000	0.000	0.000
271	A	266	PRO	0	0.037	0.014	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	267	LEU	0	-0.003	0.012	30.358	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	268	LYS	1	0.967	0.996	30.376	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:-4:PRO)