FMO DATABASE

FMODB ID: JQN39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3643199.666711
FMO2-HF: Nuclear repulsion	3537790.829897
FMO2-HF: Total energy	-105408.836814
FMO2-MP2: Total energy	-105714.19656

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.
-2.736	0.499	0.564	-1.482	-2.316	-0.001

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 : 0.041 / q_NPA : 0.005

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	0.026	0.012	3.887	-1.091	0.076	-0.008	-0.448	-0.711	0.002
4	A	-1	SER	0	-0.052	-0.020	2.403	-1.041	0.902	0.571	-0.989	-1.524	-0.003
5	A	0	HIS	1	0.810	0.884	4.235	1.359	1.484	0.001	-0.045	-0.081	0.000
6	A	1	MET	0	-0.017	-0.004	7.849	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	2	LEU	0	-0.063	-0.021	10.591	0.002	0.002	0.000	0.000	0.000	0.000
8	A	3	ILE	0	0.013	0.012	11.879	0.065	0.065	0.000	0.000	0.000	0.000
9	A	4	ILE	0	-0.046	-0.029	14.716	0.003	0.003	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.037	0.016	18.053	0.025	0.025	0.000	0.000	0.000	0.000
11	A	6	GLY	0	-0.002	-0.015	20.996	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	7	GLU	-1	-0.898	-0.968	24.081	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.795	0.885	26.099	0.148	0.148	0.000	0.000	0.000	0.000
14	A	9	ILE	0	-0.014	0.004	29.301	0.009	0.009	0.000	0.000	0.000	0.000
15	A	10	ASN	0	0.129	0.075	29.541	0.011	0.011	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.077	0.019	32.015	0.002	0.002	0.000	0.000	0.000	0.000
17	A	12	THR	0	-0.039	-0.018	33.525	0.008	0.008	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.054	-0.013	31.704	0.003	0.003	0.000	0.000	0.000	0.000
19	A	14	PRO	0	0.011	-0.005	35.542	0.003	0.003	0.000	0.000	0.000	0.000
20	A	15	SER	0	-0.018	-0.009	37.260	0.002	0.002	0.000	0.000	0.000	0.000
21	A	16	VAL	0	0.039	0.029	34.054	0.004	0.004	0.000	0.000	0.000	0.000
22	A	17	LYS	1	0.870	0.940	37.501	0.085	0.085	0.000	0.000	0.000	0.000
23	A	18	LYS	1	0.847	0.885	39.938	0.064	0.064	0.000	0.000	0.000	0.000
24	A	19	ALA	0	-0.019	0.002	39.299	0.003	0.003	0.000	0.000	0.000	0.000
25	A	20	ILE	0	0.027	0.014	37.058	0.002	0.002	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.893	-0.924	41.410	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	22	ALA	0	-0.052	-0.031	44.878	0.003	0.003	0.000	0.000	0.000	0.000
28	A	23	LYS	1	0.888	0.939	43.227	0.063	0.063	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.836	-0.911	41.889	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	25	GLU	-1	-0.845	-0.934	40.430	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	26	LYS	1	0.822	0.901	39.227	0.062	0.062	0.000	0.000	0.000	0.000
32	A	27	LEU	0	-0.028	-0.017	36.477	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.032	0.015	35.056	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	29	ARG	1	0.972	0.977	34.328	0.064	0.064	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.849	-0.912	34.138	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	31	LEU	0	-0.050	-0.032	31.600	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.025	0.029	30.077	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	33	LEU	0	-0.008	0.002	29.208	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	34	ARG	1	0.949	0.977	29.219	0.093	0.093	0.000	0.000	0.000	0.000
40	A	35	GLN	0	0.000	-0.006	25.784	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	36	SER	0	0.082	0.034	24.780	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	37	GLU	-1	-0.970	-0.981	24.890	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	38	ALA	0	-0.094	-0.047	24.244	0.000	0.000	0.000	0.000	0.000	0.000
44	A	39	GLY	0	-0.045	-0.015	20.846	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.029	-0.018	19.890	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	41	ASP	-1	-0.842	-0.910	17.253	-0.300	-0.300	0.000	0.000	0.000	0.000
47	A	42	TYR	0	-0.009	0.000	18.145	0.021	0.021	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.023	-0.016	22.789	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	44	ASP	-1	-0.824	-0.913	25.278	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	45	VAL	0	-0.020	-0.009	26.945	0.008	0.008	0.000	0.000	0.000	0.000
51	A	46	CYS	0	-0.033	-0.005	30.661	0.004	0.004	0.000	0.000	0.000	0.000
52	A	47	ALA	0	0.052	0.022	32.467	0.003	0.003	0.000	0.000	0.000	0.000
53	A	48	SER	0	-0.017	-0.033	35.280	0.005	0.005	0.000	0.000	0.000	0.000
54	A	49	THR	0	-0.031	-0.009	36.981	0.002	0.002	0.000	0.000	0.000	0.000
55	A	50	SER	0	-0.031	-0.044	40.353	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	51	PRO	0	0.040	0.002	40.907	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.844	-0.896	41.978	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	53	LEU	0	0.008	0.010	43.437	0.001	0.001	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.817	-0.857	35.862	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.030	0.006	38.616	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	56	GLU	-1	-0.841	-0.913	39.570	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	57	THR	0	-0.024	-0.013	37.788	0.000	0.000	0.000	0.000	0.000	0.000
63	A	58	LEU	0	-0.029	-0.019	33.385	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	59	GLN	0	-0.028	-0.012	35.899	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	60	TRP	0	-0.001	0.006	37.707	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	61	LEU	0	-0.021	-0.019	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.023	-0.015	32.337	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	63	ASP	-1	-0.846	-0.909	34.362	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	64	ILE	0	-0.003	0.002	36.725	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	VAL	0	-0.001	-0.013	30.208	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	66	GLN	0	-0.035	-0.024	31.545	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.875	-0.920	33.527	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	68	ALA	0	-0.085	-0.021	33.743	0.003	0.003	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.072	-0.038	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.792	-0.879	28.916	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	71	THR	0	-0.083	-0.038	23.869	0.000	0.000	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.001	0.006	23.130	0.007	0.007	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.050	0.030	25.524	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	74	CYS	0	-0.078	-0.050	23.755	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.001	-0.001	25.735	0.005	0.005	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.850	-0.901	28.114	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	77	SER	0	0.015	-0.047	29.347	0.010	0.010	0.000	0.000	0.000	0.000
83	A	78	PRO	0	-0.020	0.005	31.000	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	79	ASN	0	-0.040	-0.036	32.664	0.003	0.003	0.000	0.000	0.000	0.000
85	A	80	PRO	0	0.057	0.028	32.521	0.001	0.001	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.890	0.934	34.189	0.067	0.067	0.000	0.000	0.000	0.000
87	A	82	ALA	0	0.021	0.010	35.931	0.003	0.003	0.000	0.000	0.000	0.000
88	A	83	ILE	0	0.044	0.017	30.082	0.002	0.002	0.000	0.000	0.000	0.000
89	A	84	GLN	0	0.001	0.001	33.875	0.000	0.000	0.000	0.000	0.000	0.000
90	A	85	GLN	0	-0.057	-0.022	35.855	0.003	0.003	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.046	0.020	34.019	0.003	0.003	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.008	0.009	29.653	0.000	0.000	0.000	0.000	0.000	0.000
93	A	88	LEU	0	-0.040	-0.019	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	89	TYR	0	-0.032	-0.011	35.910	0.004	0.004	0.000	0.000	0.000	0.000
95	A	90	ALA	0	-0.036	-0.003	30.786	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	91	LYS	1	0.791	0.876	32.892	0.072	0.072	0.000	0.000	0.000	0.000
97	A	92	ARG	1	0.804	0.886	27.024	0.100	0.100	0.000	0.000	0.000	0.000
98	A	93	PRO	0	-0.012	0.004	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	94	GLY	0	0.017	0.000	23.983	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	95	LEU	0	-0.060	-0.016	20.184	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	96	ILE	0	0.031	0.018	23.672	0.012	0.012	0.000	0.000	0.000	0.000
102	A	97	ASN	0	-0.059	-0.038	24.296	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	98	SER	0	0.078	0.028	24.702	0.010	0.010	0.000	0.000	0.000	0.000
104	A	99	VAL	0	-0.058	-0.014	24.687	0.011	0.011	0.000	0.000	0.000	0.000
105	A	100	SER	0	0.010	-0.001	25.396	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	101	LEU	0	0.022	0.001	26.627	0.007	0.007	0.000	0.000	0.000	0.000
107	A	102	GLU	-1	-0.912	-0.946	29.342	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	103	GLY	0	0.022	0.008	32.214	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.913	-0.966	34.540	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	105	LYS	1	0.814	0.901	29.767	0.103	0.103	0.000	0.000	0.000	0.000
111	A	106	CYS	0	-0.040	-0.010	28.120	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	107	GLU	-1	-0.779	-0.881	29.909	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	108	VAL	0	-0.050	-0.007	33.297	0.004	0.004	0.000	0.000	0.000	0.000
114	A	109	ILE	0	0.003	-0.010	27.839	0.001	0.001	0.000	0.000	0.000	0.000
115	A	110	PHE	0	0.006	-0.007	25.123	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	111	PRO	0	0.021	0.008	29.127	0.000	0.000	0.000	0.000	0.000	0.000
117	A	112	LEU	0	-0.054	-0.007	31.719	0.003	0.003	0.000	0.000	0.000	0.000
118	A	113	ILE	0	-0.017	-0.003	25.229	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	114	GLN	0	0.014	0.020	27.937	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	115	GLY	0	-0.027	-0.009	28.824	0.004	0.004	0.000	0.000	0.000	0.000
121	A	116	THR	0	-0.072	-0.034	27.997	0.000	0.000	0.000	0.000	0.000	0.000
122	A	117	SER	0	0.004	-0.016	23.575	0.000	0.000	0.000	0.000	0.000	0.000
123	A	118	TRP	0	0.022	0.020	23.300	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	119	GLN	0	0.000	0.006	18.348	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	120	VAL	0	-0.013	-0.012	21.083	0.012	0.012	0.000	0.000	0.000	0.000
126	A	121	ILE	0	0.019	0.012	20.284	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	122	ALA	0	-0.001	-0.007	20.496	0.021	0.021	0.000	0.000	0.000	0.000
128	A	123	LEU	0	0.019	0.012	20.915	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	124	THR	0	-0.005	-0.011	19.782	0.008	0.008	0.000	0.000	0.000	0.000
130	A	125	CYS	0	-0.040	-0.030	22.949	0.002	0.002	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.770	-0.865	26.766	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	127	ASN	0	0.033	0.013	30.009	0.000	0.000	0.000	0.000	0.000	0.000
133	A	128	SER	0	-0.078	-0.047	31.885	0.006	0.006	0.000	0.000	0.000	0.000
134	A	129	GLY	0	-0.030	-0.002	31.766	0.002	0.002	0.000	0.000	0.000	0.000
135	A	130	ILE	0	-0.015	-0.017	26.232	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	131	PRO	0	0.043	0.032	24.511	0.008	0.008	0.000	0.000	0.000	0.000
137	A	132	GLN	0	-0.026	-0.024	26.536	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.778	-0.871	24.522	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	134	VAL	0	-0.029	-0.009	18.576	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	135	GLN	0	-0.065	-0.045	20.716	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	136	SER	0	0.047	-0.001	22.194	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	137	ARG	1	0.732	0.844	19.978	0.181	0.181	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.016	-0.006	17.037	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	139	GLU	-1	-0.839	-0.906	19.356	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	140	ILE	0	-0.013	-0.001	22.656	0.003	0.003	0.000	0.000	0.000	0.000
146	A	141	ALA	0	-0.004	-0.009	18.289	0.000	0.000	0.000	0.000	0.000	0.000
147	A	142	GLN	0	-0.063	-0.039	20.169	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	143	ALA	0	0.004	0.005	20.961	0.006	0.006	0.000	0.000	0.000	0.000
149	A	144	LEU	0	-0.035	-0.022	22.167	0.007	0.007	0.000	0.000	0.000	0.000
150	A	145	VAL	0	-0.022	-0.006	18.061	0.002	0.002	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.889	-0.938	21.363	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	147	LYS	1	0.833	0.900	23.954	0.098	0.098	0.000	0.000	0.000	0.000
153	A	148	ALA	0	0.022	0.018	22.961	0.007	0.007	0.000	0.000	0.000	0.000
154	A	149	GLN	0	-0.022	-0.018	21.866	0.001	0.001	0.000	0.000	0.000	0.000
155	A	150	SER	0	-0.106	-0.060	24.523	0.010	0.010	0.000	0.000	0.000	0.000
156	A	151	TYR	0	0.011	0.000	27.388	0.007	0.007	0.000	0.000	0.000	0.000
157	A	152	ASP	-1	-0.863	-0.924	26.010	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	153	ILE	0	-0.091	-0.034	21.806	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	154	ALA	0	0.015	0.004	19.325	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	155	GLN	0	0.066	0.005	14.492	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	156	GLU	-1	-0.903	-0.950	13.280	-0.323	-0.323	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.785	0.890	15.660	0.120	0.120	0.000	0.000	0.000	0.000
163	A	158	ILE	0	0.005	0.004	17.494	0.011	0.011	0.000	0.000	0.000	0.000
164	A	159	HIS	0	0.004	0.001	15.505	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	160	ILE	0	0.035	0.015	16.036	0.026	0.026	0.000	0.000	0.000	0.000
166	A	161	ASP	-1	-0.790	-0.900	16.507	-0.295	-0.295	0.000	0.000	0.000	0.000
167	A	162	PRO	0	-0.005	-0.006	16.035	0.028	0.028	0.000	0.000	0.000	0.000
168	A	163	LEU	0	-0.020	-0.001	19.163	0.017	0.017	0.000	0.000	0.000	0.000
169	A	164	VAL	0	-0.042	-0.007	19.508	0.012	0.012	0.000	0.000	0.000	0.000
170	A	165	ILE	0	0.017	0.013	21.389	0.014	0.014	0.000	0.000	0.000	0.000
171	A	166	ALA	0	0.002	-0.003	23.615	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	167	LEU	0	0.004	-0.015	21.910	0.006	0.006	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.081	-0.061	25.207	0.007	0.007	0.000	0.000	0.000	0.000
174	A	169	ALA	0	-0.008	0.003	28.402	0.009	0.009	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.777	-0.873	25.137	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	171	ASN	0	0.020	-0.001	24.621	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	172	GLY	0	0.013	0.013	21.854	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	173	ALA	0	-0.023	-0.004	20.669	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	174	LEU	0	0.019	0.006	14.834	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	175	LEU	0	0.007	-0.002	16.197	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	176	LYS	1	0.857	0.911	16.398	0.134	0.134	0.000	0.000	0.000	0.000
182	A	177	PHE	0	0.032	0.019	13.313	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	178	ALA	0	0.008	0.009	12.242	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	179	GLU	-1	-0.765	-0.836	12.337	-0.278	-0.278	0.000	0.000	0.000	0.000
185	A	180	ALA	0	0.019	0.008	14.113	0.002	0.002	0.000	0.000	0.000	0.000
186	A	181	THR	0	-0.002	-0.014	9.749	0.000	0.000	0.000	0.000	0.000	0.000
187	A	182	ARG	1	0.804	0.870	9.059	0.229	0.229	0.000	0.000	0.000	0.000
188	A	183	GLN	0	-0.049	-0.046	10.463	0.018	0.018	0.000	0.000	0.000	0.000
189	A	184	ILE	0	0.012	0.011	13.304	0.019	0.019	0.000	0.000	0.000	0.000
190	A	185	LYS	1	0.845	0.892	6.935	0.865	0.865	0.000	0.000	0.000	0.000
191	A	186	ALA	0	-0.077	-0.026	9.695	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	187	ASN	0	-0.005	-0.004	10.519	0.058	0.058	0.000	0.000	0.000	0.000
193	A	188	TYR	0	-0.002	0.004	12.812	0.036	0.036	0.000	0.000	0.000	0.000
194	A	189	PRO	0	0.019	0.013	9.246	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	190	MET	0	-0.049	-0.023	9.420	-0.137	-0.137	0.000	0.000	0.000	0.000
196	A	191	ILE	0	-0.016	0.020	12.013	0.004	0.004	0.000	0.000	0.000	0.000
197	A	192	ASN	0	-0.027	-0.008	11.162	-0.172	-0.172	0.000	0.000	0.000	0.000
198	A	193	VAL	0	-0.016	-0.009	11.619	0.062	0.062	0.000	0.000	0.000	0.000
199	A	194	THR	0	-0.019	-0.031	12.782	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	195	SER	0	0.030	-0.023	15.469	0.013	0.013	0.000	0.000	0.000	0.000
201	A	196	GLY	0	0.048	0.052	18.091	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	197	LEU	0	-0.028	-0.019	17.176	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	198	SER	0	-0.011	-0.008	20.797	0.005	0.005	0.000	0.000	0.000	0.000
204	A	199	ASN	0	0.047	0.020	23.816	0.020	0.020	0.000	0.000	0.000	0.000
205	A	200	ILE	0	0.013	0.021	20.471	0.014	0.014	0.000	0.000	0.000	0.000
206	A	201	SER	0	0.028	-0.007	23.350	0.014	0.014	0.000	0.000	0.000	0.000
207	A	202	PHE	0	0.012	0.002	26.031	0.011	0.011	0.000	0.000	0.000	0.000
208	A	203	GLY	0	0.033	0.030	29.264	0.000	0.000	0.000	0.000	0.000	0.000
209	A	204	MET	0	-0.012	0.016	25.578	0.000	0.000	0.000	0.000	0.000	0.000
210	A	205	PRO	0	0.019	0.006	30.348	0.000	0.000	0.000	0.000	0.000	0.000
211	A	206	LEU	0	0.010	-0.014	28.445	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	207	ARG	1	0.934	0.957	26.860	0.132	0.132	0.000	0.000	0.000	0.000
213	A	208	LYS	1	0.884	0.949	25.170	0.130	0.130	0.000	0.000	0.000	0.000
214	A	209	VAL	0	0.088	0.044	23.501	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	VAL	0	-0.001	0.012	22.077	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	211	ASN	0	0.069	0.047	20.928	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	212	GLN	0	-0.035	-0.019	19.281	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	213	ASN	0	-0.034	-0.025	17.536	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	214	PHE	0	-0.002	0.008	16.279	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.037	0.019	14.543	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	216	THR	0	-0.010	-0.017	12.626	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	217	LEU	0	-0.017	-0.015	11.325	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	218	ALA	0	0.030	0.018	11.066	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	219	MET	0	-0.052	-0.018	9.499	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	220	PHE	0	-0.063	-0.033	5.983	-0.217	-0.217	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.033	-0.021	6.331	-0.176	-0.176	0.000	0.000	0.000	0.000
227	A	222	GLY	0	-0.012	0.003	6.296	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	223	MET	0	-0.067	-0.009	7.208	0.045	0.045	0.000	0.000	0.000	0.000
229	A	224	ASP	-1	-0.778	-0.836	8.834	-0.973	-0.973	0.000	0.000	0.000	0.000
230	A	225	SER	0	0.003	-0.015	10.378	0.020	0.020	0.000	0.000	0.000	0.000
231	A	226	ALA	0	0.000	-0.009	14.017	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	227	ILE	0	0.010	0.040	17.007	0.013	0.013	0.000	0.000	0.000	0.000
233	A	228	LEU	0	0.001	-0.017	18.082	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.755	-0.866	22.197	-0.142	-0.142	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.006	0.000	22.131	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	231	LEU	0	-0.036	-0.030	23.424	0.008	0.008	0.000	0.000	0.000	0.000
237	A	232	ASN	0	0.005	0.030	23.900	0.026	0.026	0.000	0.000	0.000	0.000
238	A	233	ARG	1	0.878	0.911	24.015	0.100	0.100	0.000	0.000	0.000	0.000
239	A	234	ASP	-1	-0.888	-0.941	23.521	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	235	LEU	0	-0.033	-0.015	19.275	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	236	LEU	0	0.034	0.030	19.213	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	237	ALA	0	-0.034	-0.031	19.016	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	238	ALA	0	0.019	0.011	17.733	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	239	LEU	0	0.045	0.046	14.651	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	240	LEU	0	0.027	-0.001	14.010	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	241	ALA	0	-0.027	-0.011	14.802	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	242	THR	0	0.013	-0.004	10.223	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.770	-0.892	10.193	-0.926	-0.926	0.000	0.000	0.000	0.000
249	A	244	ALA	0	-0.057	-0.031	9.994	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	245	LEU	0	-0.024	-0.012	10.378	0.027	0.027	0.000	0.000	0.000	0.000
251	A	246	LEU	0	-0.028	0.005	5.698	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	247	GLY	0	0.011	0.015	5.557	-0.385	-0.385	0.000	0.000	0.000	0.000
253	A	248	ARG	1	0.866	0.948	5.530	1.689	1.689	0.000	0.000	0.000	0.000
254	A	249	ASP	-1	-0.761	-0.868	8.349	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.889	0.928	7.491	0.173	0.173	0.000	0.000	0.000	0.000
256	A	251	HIS	0	-0.006	-0.011	12.718	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	252	CYS	0	0.019	0.023	13.822	0.010	0.010	0.000	0.000	0.000	0.000
258	A	253	ARG	1	0.894	0.954	15.687	0.033	0.033	0.000	0.000	0.000	0.000
259	A	254	ASN	0	-0.004	-0.034	15.384	0.022	0.022	0.000	0.000	0.000	0.000
260	A	255	PHE	0	0.063	0.030	16.796	0.014	0.014	0.000	0.000	0.000	0.000
261	A	256	ALA	0	0.002	0.000	18.676	0.015	0.015	0.000	0.000	0.000	0.000
262	A	257	ASN	0	0.008	-0.009	21.092	0.021	0.021	0.000	0.000	0.000	0.000
263	A	258	ALA	0	0.035	0.035	21.399	0.009	0.009	0.000	0.000	0.000	0.000
264	A	259	TYR	0	0.000	-0.002	22.993	0.007	0.007	0.000	0.000	0.000	0.000
265	A	260	ARG	1	0.872	0.930	24.000	0.061	0.061	0.000	0.000	0.000	0.000
266	A	261	LYS	1	0.886	0.938	24.300	0.100	0.100	0.000	0.000	0.000	0.000
267	A	262	ASN	0	-0.040	-0.028	28.052	0.002	0.002	0.000	0.000	0.000	0.000
268	A	263	LYS	1	0.939	0.965	24.750	0.126	0.126	0.000	0.000	0.000	0.000
269	A	264	ILE	0	0.013	0.029	21.005	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	265	GLY	0	0.042	0.012	25.030	0.012	0.012	0.000	0.000	0.000	0.000
271	A	266	PRO	0	0.039	0.009	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	267	LEU	0	0.006	0.028	30.570	0.001	0.001	0.000	0.000	0.000	0.000
273	A	268	LYS	1	0.920	0.977	30.501	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)