FMO DATABASE

FMODB ID: VKKY1

Calculation Name: 4Q25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q25

Chain ID: A

ChEMBL ID:

UniProt ID: Q51547

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456694.679417
FMO2-HF: Nuclear repulsion	2372762.240866
FMO2-HF: Total energy	-83932.438551
FMO2-MP2: Total energy	-84176.830641

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:12:SER)

Summations of interaction energy for fragment #1(A:12:SER)

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.
-4.712	1.143	1.602	-3.591	-3.866	-0.003

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.015

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	14	GLN	0	-0.023	-0.007	3.735	-2.571	1.230	0.012	-2.127	-1.686	0.005
4	A	15	PHE	0	-0.001	0.011	2.377	-0.062	0.600	1.458	-0.801	-1.318	-0.002
5	A	16	ASN	0	-0.004	-0.029	3.039	-1.083	0.309	0.132	-0.663	-0.862	-0.006
6	A	17	ALA	0	-0.005	0.022	5.977	0.258	0.258	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.729	-0.831	7.041	-0.558	-0.558	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.041	-0.019	7.188	0.141	0.141	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.806	-0.870	9.793	0.068	0.068	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.906	-0.940	12.203	-0.330	-0.330	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.019	0.017	12.296	0.049	0.049	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.736	0.836	13.902	0.026	0.026	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.052	-0.043	15.794	0.022	0.022	0.000	0.000	0.000	0.000
14	A	25	HIS	0	-0.043	-0.043	16.607	0.014	0.014	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.028	0.021	18.770	0.009	0.009	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.009	0.000	19.547	0.008	0.008	0.000	0.000	0.000	0.000
17	A	28	ALA	0	-0.030	-0.008	22.093	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	MET	0	-0.048	-0.017	23.356	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.039	0.006	24.645	0.005	0.005	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.021	0.010	26.378	0.004	0.004	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.050	-0.023	28.139	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.034	0.009	28.379	0.002	0.002	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.819	-0.907	30.430	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.813	0.897	32.272	0.023	0.023	0.000	0.000	0.000	0.000
25	A	36	GLN	0	-0.027	-0.029	33.589	0.002	0.002	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.004	0.004	34.205	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.024	-0.022	36.554	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.843	-0.906	38.362	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	40	ALA	0	0.016	0.009	39.771	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.028	-0.015	40.756	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	ASN	0	-0.020	0.004	41.563	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.009	0.008	44.116	0.000	0.000	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.043	-0.020	45.729	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	ILE	0	-0.105	-0.049	46.953	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.817	-0.922	47.229	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.031	-0.010	50.122	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.817	-0.895	47.203	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.034	-0.030	47.133	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.038	-0.006	46.972	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.051	-0.021	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.008	-0.001	42.373	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.052	-0.034	42.847	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	GLN	0	0.035	0.015	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.001	0.000	37.856	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.877	0.937	37.213	0.009	0.009	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.907	-0.932	37.518	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.019	-0.006	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.764	-0.853	32.709	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.925	-0.960	32.008	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.056	-0.021	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.018	0.012	28.065	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	ASN	0	0.015	-0.001	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.025	-0.016	24.974	0.006	0.006	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.049	-0.029	23.760	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.804	-0.912	22.566	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.873	0.937	22.310	0.019	0.019	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.008	0.000	20.762	0.006	0.006	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.021	0.017	17.736	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.832	-0.915	17.324	0.012	0.012	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.952	-0.982	17.602	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.844	-0.899	13.757	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	73	CYS	0	-0.033	-0.017	13.158	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.014	-0.006	13.220	0.033	0.033	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.802	0.881	12.625	0.189	0.189	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.001	0.006	7.854	0.028	0.028	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.017	-0.017	8.686	0.122	0.122	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.007	0.010	10.839	0.091	0.091	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.723	0.834	6.424	0.405	0.405	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.906	0.943	5.121	-1.434	-1.434	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.002	0.006	8.321	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.043	0.030	6.866	0.171	0.171	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.014	0.006	6.733	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.013	-0.012	8.348	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.005	-0.007	8.880	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.822	-0.913	6.044	0.335	0.335	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.001	-0.001	9.541	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.830	0.927	12.109	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.022	0.034	10.870	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.064	0.023	11.175	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.031	-0.009	14.126	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.008	-0.026	16.872	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.001	0.024	14.427	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	94	SER	0	0.031	-0.004	17.839	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.884	0.961	19.735	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.027	-0.017	20.914	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.025	0.010	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.002	0.014	23.847	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.834	-0.899	26.441	0.030	0.030	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.001	-0.011	24.254	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.813	-0.877	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.813	0.886	29.513	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.028	-0.014	29.604	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.066	0.043	32.104	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.781	-0.905	33.622	0.004	0.004	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.868	-0.914	35.689	0.010	0.010	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.035	0.015	36.468	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.026	-0.038	37.517	0.000	0.000	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.709	0.851	37.951	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.012	-0.007	41.115	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.037	0.020	41.723	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.918	0.954	42.676	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.834	0.937	45.654	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.024	0.019	46.364	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.011	0.015	46.077	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.005	-0.004	49.591	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.028	-0.027	50.227	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	CYS	0	-0.079	-0.016	51.316	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.987	-0.986	53.107	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.832	-0.902	55.623	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.009	0.007	56.882	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.912	-0.958	55.609	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.003	-0.014	54.427	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PRO	0	-0.039	-0.017	56.314	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.748	0.834	56.149	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.044	0.025	51.946	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.050	0.037	50.276	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.003	0.003	49.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.844	-0.930	48.618	0.006	0.006	0.000	0.000	0.000	0.000
119	A	130	VAL	0	0.023	0.003	45.208	0.001	0.001	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.828	0.908	44.151	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	HIS	0	-0.052	-0.029	44.243	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.018	-0.011	42.002	0.001	0.001	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.044	0.015	40.694	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	SER	0	-0.031	-0.021	39.287	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	GLN	0	-0.046	-0.029	38.420	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.004	-0.002	36.478	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	GLN	0	-0.029	-0.026	34.784	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.789	0.877	33.577	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	140	MET	0	-0.045	-0.010	32.627	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.025	0.018	29.556	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.024	-0.018	28.670	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.828	-0.894	28.056	0.021	0.021	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.003	0.007	26.740	0.005	0.005	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.010	0.002	24.144	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.803	-0.887	23.234	0.022	0.022	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.020	-0.009	23.329	0.005	0.005	0.000	0.000	0.000	0.000
137	A	148	PHE	0	-0.003	-0.011	16.804	0.013	0.013	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.024	-0.010	18.929	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.706	0.816	19.067	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	151	PHE	0	-0.038	-0.011	13.938	0.018	0.018	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.773	-0.859	19.462	0.064	0.064	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.017	-0.021	22.790	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.927	-0.953	24.337	0.068	0.068	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.025	-0.010	26.948	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.032	0.027	25.148	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.028	-0.013	27.288	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.054	-0.034	29.702	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.029	0.011	29.874	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.016	-0.005	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.086	-0.046	31.960	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	TYR	0	-0.041	-0.035	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.734	-0.854	34.629	0.025	0.025	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.946	0.967	36.708	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.062	-0.036	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.063	0.040	38.582	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.837	-0.899	39.935	0.021	0.021	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.923	0.949	41.878	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.813	-0.880	44.035	0.013	0.013	0.000	0.000	0.000	0.000
159	A	170	TYR	0	0.053	0.046	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.767	0.862	43.116	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.149	-0.078	48.110	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.077	0.030	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.023	0.007	49.097	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.887	0.948	51.406	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.799	-0.860	54.419	0.007	0.007	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.004	0.005	51.194	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.002	-0.011	54.008	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.049	-0.053	56.597	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.006	-0.014	58.430	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	MET	0	-0.034	-0.010	55.097	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.083	-0.040	60.177	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.857	-0.903	63.005	0.005	0.005	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.813	-0.906	63.224	0.003	0.003	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.026	0.006	62.675	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.862	0.924	62.709	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.022	0.024	59.465	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	ILE	0	-0.025	0.005	57.931	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.048	-0.045	56.096	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.896	0.950	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	VAL	0	0.023	0.003	53.770	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	LEU	0	0.000	-0.011	52.603	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.028	-0.018	50.308	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.030	0.022	48.988	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.024	-0.008	48.411	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	TRP	0	-0.049	-0.036	46.517	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.034	0.027	44.577	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.008	0.001	43.499	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.833	0.916	40.443	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	200	SER	0	0.009	-0.031	40.237	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	-0.005	0.000	38.822	0.000	0.000	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.783	-0.884	38.494	0.018	0.018	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.709	0.824	34.346	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	204	ILE	0	0.014	0.021	33.803	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.022	0.013	33.558	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.821	-0.892	33.574	0.028	0.028	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.031	-0.024	30.482	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.013	0.006	29.458	0.002	0.002	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.715	0.856	29.003	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.004	0.000	27.969	0.006	0.006	0.000	0.000	0.000	0.000
200	A	211	ILE	0	0.012	0.003	23.915	0.006	0.006	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.017	0.016	24.213	0.005	0.005	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.910	-0.983	25.041	0.055	0.055	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.049	-0.020	21.456	0.011	0.011	0.000	0.000	0.000	0.000
204	A	215	VAL	0	0.023	0.022	20.596	0.013	0.013	0.000	0.000	0.000	0.000
205	A	216	ILE	0	-0.035	-0.011	20.965	0.014	0.014	0.000	0.000	0.000	0.000
206	A	217	TYR	0	-0.038	-0.019	18.273	0.014	0.014	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.016	-0.002	14.908	0.019	0.019	0.000	0.000	0.000	0.000
208	A	219	VAL	0	0.007	0.010	16.896	0.028	0.028	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.930	0.956	18.640	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	221	GLY	0	-0.014	0.000	18.467	0.005	0.005	0.000	0.000	0.000	0.000
211	A	222	THR	0	-0.047	-0.018	19.366	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)