FMO DATABASE

FMODB ID: 5NNGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2450692.617084
FMO2-HF: Nuclear repulsion	2366762.474076
FMO2-HF: Total energy	-83930.143008
FMO2-MP2: Total energy	-84174.444742

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.
-5.328	1.941	2.444	-4.753	-4.961	0.013

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 : 0.076 / q_NPA : 0.034

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	0.005	-0.024	3.350	-4.070	1.344	0.043	-2.907	-2.550	0.017
4	A	15	PHE	0	-0.001	-0.009	2.265	-0.869	0.464	2.385	-1.642	-2.077	-0.003
5	A	16	ASN	0	0.018	-0.026	3.731	0.185	0.707	0.016	-0.204	-0.334	-0.001
6	A	17	ALA	0	0.009	0.035	6.148	0.216	0.216	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.850	-0.936	6.604	-0.620	-0.620	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.009	-0.008	7.872	0.142	0.142	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.902	-0.952	9.616	0.029	0.029	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.944	-0.974	11.818	-0.349	-0.349	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.029	0.022	12.182	0.048	0.048	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.835	0.930	13.778	0.047	0.047	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.062	-0.031	15.816	0.024	0.024	0.000	0.000	0.000	0.000
14	A	25	HIS	0	-0.030	-0.025	16.061	0.009	0.009	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.045	0.030	18.511	0.011	0.011	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.042	-0.014	19.511	0.007	0.007	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.000	0.000	21.726	0.006	0.006	0.000	0.000	0.000	0.000
18	A	29	MET	0	-0.041	-0.016	23.037	0.004	0.004	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.018	-0.006	24.432	0.005	0.005	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.029	0.014	26.138	0.004	0.004	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.051	-0.032	27.745	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.053	0.017	29.021	0.003	0.003	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.905	-0.960	30.042	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.841	0.904	32.200	0.032	0.032	0.000	0.000	0.000	0.000
25	A	36	GLN	0	-0.004	-0.013	33.638	0.002	0.002	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.008	-0.001	34.414	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.033	-0.014	36.490	0.003	0.003	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.836	-0.912	38.019	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.001	0.010	39.447	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.011	-0.012	40.687	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.001	-0.008	42.236	0.003	0.003	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.026	0.028	43.868	0.000	0.000	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.024	-0.022	45.474	0.001	0.001	0.000	0.000	0.000	0.000
34	A	45	ILE	0	-0.120	-0.064	46.848	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.926	-0.958	47.908	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.050	-0.019	50.093	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.856	-0.915	47.426	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.040	-0.019	47.256	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.038	-0.008	46.891	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.027	-0.013	41.521	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.013	-0.009	42.462	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.041	-0.039	42.422	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	GLN	0	-0.029	-0.013	39.106	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.023	0.018	37.678	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.916	0.959	37.412	0.014	0.014	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.908	-0.945	37.654	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.036	-0.005	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.867	-0.948	32.787	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.899	-0.942	32.405	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.058	-0.033	28.225	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.010	0.004	28.160	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	63	ASN	0	0.004	-0.015	27.423	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.060	-0.028	25.093	0.006	0.006	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.066	-0.032	23.811	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.918	-0.956	22.643	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.973	0.987	22.463	0.033	0.033	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.051	-0.029	20.669	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.023	0.021	17.764	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.868	-0.929	17.470	0.007	0.007	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.941	-0.985	17.810	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.914	-0.954	13.490	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	73	CYS	0	-0.023	-0.021	13.124	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.002	0.010	13.526	0.048	0.048	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.905	0.944	12.610	0.225	0.225	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.015	0.000	8.018	0.054	0.054	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.021	-0.016	8.777	0.131	0.131	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.025	0.011	10.886	0.090	0.090	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.814	0.915	7.058	0.410	0.410	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.913	0.960	5.303	-1.009	-1.009	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.001	0.001	8.425	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.055	0.043	7.335	0.233	0.233	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.025	0.005	7.648	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.035	-0.005	9.180	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.005	-0.014	10.709	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.851	-0.917	6.782	0.477	0.477	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.044	-0.012	10.325	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.820	0.919	12.841	-0.296	-0.296	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.038	0.022	11.295	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.061	0.028	10.845	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.048	-0.027	14.340	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.014	-0.013	17.347	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.003	0.006	14.594	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	94	SER	0	0.000	0.003	18.130	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.940	0.962	19.778	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.008	0.012	21.081	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.062	0.021	20.992	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.013	0.022	23.756	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.852	-0.924	26.442	0.033	0.033	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.003	-0.009	24.159	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.794	-0.872	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.831	0.908	29.377	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.015	-0.005	29.837	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.041	0.028	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.816	-0.909	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.933	-0.981	35.514	0.008	0.008	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.006	0.007	36.201	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	SER	0	0.032	0.020	37.533	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.807	0.894	38.989	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.011	0.004	41.171	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.044	0.028	41.746	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.891	0.941	43.168	0.004	0.004	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.857	0.950	45.466	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.040	0.023	46.255	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.001	0.009	46.072	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.026	0.003	49.532	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.003	-0.014	50.404	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	CYS	0	-0.066	-0.005	51.306	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-1.004	-0.989	53.178	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.886	-0.957	55.639	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.037	-0.001	56.998	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.915	-0.964	55.825	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.034	-0.054	54.892	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	PRO	0	-0.022	-0.005	56.732	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.927	0.952	56.316	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.066	0.052	52.734	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.091	0.062	50.768	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.026	-0.005	49.685	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.857	-0.949	48.865	0.007	0.007	0.000	0.000	0.000	0.000
119	A	130	VAL	0	0.009	0.007	45.506	0.001	0.001	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.920	0.962	43.807	0.004	0.004	0.000	0.000	0.000	0.000
121	A	132	HIS	0	-0.064	-0.044	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.006	0.001	42.106	0.001	0.001	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.038	0.015	40.840	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	SER	0	-0.054	-0.027	39.432	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	GLN	0	-0.037	-0.043	38.619	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.020	0.007	36.352	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	GLN	0	0.033	0.026	34.960	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.922	0.970	33.770	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	140	MET	0	-0.039	-0.016	32.714	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.018	0.017	29.626	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.006	-0.001	28.925	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.939	-0.967	28.194	0.025	0.025	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.016	0.013	26.960	0.005	0.005	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.020	0.004	24.328	0.005	0.005	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.876	-0.954	23.431	0.021	0.021	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.037	-0.021	23.571	0.005	0.005	0.000	0.000	0.000	0.000
137	A	148	PHE	0	0.000	-0.019	17.212	0.013	0.013	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.031	-0.021	19.154	0.006	0.006	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.781	0.888	19.231	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	151	PHE	0	-0.034	-0.011	14.251	0.018	0.018	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.785	-0.872	19.599	0.076	0.076	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.017	-0.040	23.131	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.939	-0.961	24.678	0.082	0.082	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.006	0.010	27.053	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.025	0.041	25.460	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.031	-0.007	27.615	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.056	-0.055	30.048	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.056	0.024	29.830	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.013	-0.005	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.088	-0.053	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	TYR	0	-0.053	-0.039	35.324	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.743	-0.881	35.265	0.028	0.028	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.919	0.973	37.297	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.116	-0.062	40.156	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.102	0.059	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.800	-0.900	39.825	0.025	0.025	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.775	0.883	42.631	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.787	-0.875	43.981	0.014	0.014	0.000	0.000	0.000	0.000
159	A	170	TYR	0	0.050	0.039	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.920	0.954	45.714	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.050	-0.034	48.804	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.056	0.037	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.014	0.014	49.772	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.869	0.940	51.778	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.888	-0.936	54.521	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.013	0.000	51.763	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.001	-0.010	54.537	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.064	-0.043	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	TYR	0	0.029	0.012	58.862	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	MET	0	-0.027	-0.007	55.855	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.111	-0.057	60.524	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.958	-0.959	63.372	0.005	0.005	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.892	-0.951	63.324	0.002	0.002	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.029	0.001	63.005	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.919	0.954	62.940	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.012	0.010	60.051	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	ILE	0	-0.004	0.012	57.949	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.011	-0.004	56.553	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.893	0.956	54.997	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	VAL	0	0.014	-0.006	54.098	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.014	-0.017	52.787	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.013	-0.016	50.342	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.050	0.031	49.006	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.029	-0.009	48.459	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	TRP	0	-0.053	-0.040	46.496	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.032	0.021	44.598	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.002	-0.001	43.637	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.881	0.955	41.214	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.006	-0.021	40.355	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	-0.026	-0.014	39.115	0.000	0.000	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.858	-0.941	38.869	0.021	0.021	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.813	0.920	35.458	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	204	ILE	0	0.000	0.009	34.364	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	GLY	0	-0.005	0.014	33.922	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.771	-0.905	34.168	0.029	0.029	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.109	-0.082	30.727	0.003	0.003	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.004	0.012	29.620	0.002	0.002	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.862	0.948	29.266	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.023	-0.008	28.507	0.008	0.008	0.000	0.000	0.000	0.000
200	A	211	ILE	0	0.029	0.009	24.036	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.006	0.009	24.575	0.006	0.006	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.929	-0.982	25.444	0.069	0.069	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.051	-0.022	21.927	0.014	0.014	0.000	0.000	0.000	0.000
204	A	215	VAL	0	0.040	0.030	20.962	0.016	0.016	0.000	0.000	0.000	0.000
205	A	216	ILE	0	-0.003	0.003	21.364	0.015	0.015	0.000	0.000	0.000	0.000
206	A	217	TYR	0	-0.058	-0.032	18.748	0.020	0.020	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.009	0.005	15.640	0.024	0.024	0.000	0.000	0.000	0.000
208	A	219	VAL	0	0.001	0.007	17.489	0.033	0.033	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.922	0.955	19.281	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	221	GLY	0	-0.040	-0.002	18.976	0.010	0.010	0.000	0.000	0.000	0.000
211	A	222	THR	0	-0.031	-0.019	19.933	-0.003	-0.003	0.000	0.000	0.000	0.000

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