FMO DATABASE

FMODB ID: VQ681

Calculation Name: 1I49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I49

Chain ID: A

ChEMBL ID:

UniProt ID: P53365

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894197.994888
FMO2-HF: Nuclear repulsion	1814393.647244
FMO2-HF: Total energy	-79804.347644
FMO2-MP2: Total energy	-80039.948881

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:23:SER)

Summations of interaction energy for fragment #1(A:23: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.
-2.703	-0.993	-0.024	-0.791	-0.896	0.002

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.019

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	25	THR	0	-0.046	-0.035	3.822	-0.726	0.773	-0.023	-0.729	-0.747	0.002
4	A	26	VAL	0	-0.073	-0.036	5.465	0.442	0.442	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.779	-0.891	8.184	-0.271	-0.271	0.000	0.000	0.000	0.000
6	A	28	LEU	0	0.026	-0.006	10.305	0.037	0.037	0.000	0.000	0.000	0.000
7	A	29	GLU	-1	-0.874	-0.926	12.862	0.045	0.045	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.003	-0.001	15.632	0.020	0.020	0.000	0.000	0.000	0.000
9	A	31	GLU	-1	-0.816	-0.909	10.418	0.536	0.536	0.000	0.000	0.000	0.000
10	A	32	LEU	0	0.049	0.033	15.001	0.020	0.020	0.000	0.000	0.000	0.000
11	A	33	GLN	0	-0.011	-0.004	17.304	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	34	ILE	0	-0.054	-0.044	16.560	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	35	GLU	-1	-0.954	-0.980	17.495	0.364	0.364	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.029	0.012	19.361	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	37	LEU	0	-0.020	0.004	22.639	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.858	0.889	17.062	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.953	-0.976	23.378	0.224	0.224	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.037	-0.017	25.042	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.914	0.954	26.746	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.967	0.995	22.511	-0.266	-0.266	0.000	0.000	0.000	0.000
21	A	43	LYS	1	0.924	0.963	28.112	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	44	TYR	0	0.040	-0.011	31.028	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.872	-0.929	29.973	0.137	0.137	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.068	-0.030	33.103	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	47	VAL	0	0.038	0.016	34.921	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	48	LEU	0	-0.022	-0.002	36.367	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.043	-0.022	36.262	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.018	0.002	38.519	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.040	0.028	40.868	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.938	0.963	38.042	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	53	ALA	0	-0.010	0.020	43.299	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	54	LEU	0	0.005	-0.004	44.937	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.027	-0.019	46.409	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	56	ALA	0	-0.017	-0.010	47.623	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	57	HIS	0	0.017	-0.008	47.168	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.016	0.019	50.946	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	59	TYR	0	0.027	0.017	52.449	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.007	0.001	53.437	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.043	-0.021	55.172	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.011	-0.004	55.987	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	63	GLN	0	-0.013	-0.001	57.809	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.022	-0.002	59.282	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.033	-0.023	60.425	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	66	HIS	0	0.047	0.031	61.689	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	67	ALA	0	-0.011	0.015	64.387	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.042	-0.019	64.827	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	69	GLY	0	0.042	0.016	66.928	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.910	-0.963	68.763	0.030	0.030	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.035	-0.014	70.168	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.009	-0.018	68.777	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.004	0.005	72.924	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.856	-0.922	74.816	0.026	0.026	0.000	0.000	0.000	0.000
53	A	75	LEU	0	-0.005	-0.007	74.446	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.059	-0.048	77.221	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	77	GLN	0	-0.074	-0.045	78.979	0.000	0.000	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.794	0.872	79.058	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	79	SER	0	0.004	0.016	80.658	0.000	0.000	0.000	0.000	0.000	0.000
58	A	80	PRO	0	0.000	0.009	82.672	0.000	0.000	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.920	-0.965	83.394	0.024	0.024	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.028	-0.024	79.245	0.000	0.000	0.000	0.000	0.000	0.000
61	A	83	GLN	0	-0.036	0.004	79.658	0.000	0.000	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.912	-0.920	79.320	0.024	0.024	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.818	-0.920	76.321	0.027	0.027	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.023	0.003	74.433	0.001	0.001	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.068	0.018	74.257	0.001	0.001	0.000	0.000	0.000	0.000
66	A	88	TYR	0	-0.044	-0.010	73.859	0.001	0.001	0.000	0.000	0.000	0.000
67	A	89	ASN	0	-0.055	-0.055	70.524	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.038	-0.019	69.789	0.001	0.001	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.888	-0.927	70.520	0.028	0.028	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.017	-0.017	65.882	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	GLN	0	0.007	0.004	63.956	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	LYS	1	1.002	0.998	65.075	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.058	-0.013	65.015	0.000	0.000	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.022	-0.039	61.436	0.001	0.001	0.000	0.000	0.000	0.000
75	A	97	CYS	0	-0.030	0.008	60.940	0.002	0.002	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.944	0.988	60.842	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	99	ASN	0	-0.076	-0.041	60.404	0.000	0.000	0.000	0.000	0.000	0.000
78	A	100	GLY	0	0.058	0.019	57.321	0.001	0.001	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.877	-0.961	56.222	0.039	0.039	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.030	0.000	56.187	0.000	0.000	0.000	0.000	0.000	0.000
81	A	103	LEU	0	-0.008	-0.004	51.635	0.001	0.001	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.011	0.002	51.559	0.003	0.003	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.050	0.027	51.096	0.002	0.002	0.000	0.000	0.000	0.000
84	A	106	ALA	0	-0.034	-0.014	50.654	0.000	0.000	0.000	0.000	0.000	0.000
85	A	107	VAL	0	0.010	0.009	46.454	0.002	0.002	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.007	-0.012	46.393	0.002	0.002	0.000	0.000	0.000	0.000
87	A	109	PHE	0	-0.029	-0.003	46.633	0.001	0.001	0.000	0.000	0.000	0.000
88	A	110	PHE	0	0.010	-0.003	41.012	0.002	0.002	0.000	0.000	0.000	0.000
89	A	111	VAL	0	0.012	0.000	41.826	0.003	0.003	0.000	0.000	0.000	0.000
90	A	112	SER	0	-0.009	-0.008	41.301	0.004	0.004	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.052	-0.031	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	114	ILE	0	0.019	-0.003	36.626	0.001	0.001	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.052	0.020	36.655	0.011	0.011	0.000	0.000	0.000	0.000
94	A	116	THR	0	-0.034	-0.001	36.473	0.003	0.003	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.004	-0.001	33.761	0.000	0.000	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.055	0.015	31.915	0.003	0.003	0.000	0.000	0.000	0.000
97	A	119	THR	0	-0.023	-0.023	31.902	0.004	0.004	0.000	0.000	0.000	0.000
98	A	120	LYS	1	0.915	0.956	33.435	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	121	THR	0	-0.034	-0.005	32.226	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	122	MET	0	-0.010	-0.011	28.882	0.002	0.002	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.922	-0.953	27.759	0.127	0.127	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.833	-0.888	27.900	0.046	0.046	0.000	0.000	0.000	0.000
103	A	125	THR	0	0.034	0.015	24.693	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.025	-0.025	22.559	0.005	0.005	0.000	0.000	0.000	0.000
105	A	127	MET	0	-0.023	0.002	23.201	0.012	0.012	0.000	0.000	0.000	0.000
106	A	128	THR	0	0.018	-0.006	22.122	0.000	0.000	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.024	0.010	18.450	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	130	LYS	1	0.983	0.996	18.612	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	131	GLN	0	-0.008	0.002	18.963	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	132	TYR	0	-0.028	-0.024	13.328	0.015	0.015	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.832	-0.903	14.569	0.286	0.286	0.000	0.000	0.000	0.000
112	A	134	ALA	0	0.002	0.011	14.099	0.016	0.016	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.012	-0.015	15.255	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.927	0.972	10.230	-0.283	-0.283	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.038	-0.007	10.137	-0.076	-0.076	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.911	-0.970	11.301	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.046	-0.006	8.807	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	140	ASP	-1	-0.748	-0.875	7.128	-1.091	-1.091	0.000	0.000	0.000	0.000
119	A	141	ALA	0	-0.017	0.002	8.425	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.043	-0.010	10.707	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	143	ARG	1	0.894	0.947	4.012	1.488	1.699	-0.001	-0.062	-0.149	0.000
122	A	144	THR	0	-0.005	-0.003	6.349	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.883	-0.920	8.251	-0.267	-0.267	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.083	-0.044	11.685	0.029	0.029	0.000	0.000	0.000	0.000
125	A	147	GLU	-1	-0.947	-0.979	5.756	-2.755	-2.755	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.910	-0.962	10.007	-0.305	-0.305	0.000	0.000	0.000	0.000
127	A	149	LEU	0	-0.062	-0.037	11.482	0.072	0.072	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.084	-0.042	12.369	0.056	0.056	0.000	0.000	0.000	0.000
129	A	151	LEU	0	-0.059	-0.021	11.153	0.018	0.018	0.000	0.000	0.000	0.000
130	A	152	GLY	0	-0.046	0.003	14.738	0.058	0.058	0.000	0.000	0.000	0.000
131	A	153	PRO	0	-0.030	-0.003	18.107	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.970	0.959	19.436	0.344	0.344	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.824	-0.922	22.606	-0.206	-0.206	0.000	0.000	0.000	0.000
134	A	156	ALA	0	-0.013	-0.005	24.622	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.061	0.023	25.622	0.013	0.013	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.013	-0.003	19.530	0.001	0.001	0.000	0.000	0.000	0.000
137	A	159	ARG	1	0.937	0.958	20.925	0.232	0.232	0.000	0.000	0.000	0.000
138	A	160	GLY	0	0.042	0.034	22.523	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	161	ARG	1	0.958	0.967	19.556	0.207	0.207	0.000	0.000	0.000	0.000
140	A	162	LEU	0	0.036	0.017	15.956	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.928	-0.956	18.891	-0.236	-0.236	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.057	-0.026	21.118	0.006	0.006	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.019	-0.001	16.054	0.007	0.007	0.000	0.000	0.000	0.000
144	A	166	GLN	0	0.035	0.027	16.035	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.021	-0.002	18.092	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.027	-0.014	18.043	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.029	0.031	11.282	0.007	0.007	0.000	0.000	0.000	0.000
148	A	170	GLN	0	0.053	0.029	15.710	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	171	ALA	0	0.043	0.025	17.739	0.012	0.012	0.000	0.000	0.000	0.000
150	A	172	HIS	1	0.830	0.909	15.533	0.191	0.191	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.928	0.964	13.602	0.455	0.455	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.907	-0.939	15.553	-0.209	-0.209	0.000	0.000	0.000	0.000
153	A	175	LYS	1	0.872	0.935	18.880	0.081	0.081	0.000	0.000	0.000	0.000
154	A	176	TYR	0	0.019	0.002	11.964	0.009	0.009	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.890	-0.956	15.286	-0.308	-0.308	0.000	0.000	0.000	0.000
156	A	178	LYS	1	0.903	0.969	17.379	0.084	0.084	0.000	0.000	0.000	0.000
157	A	179	LEU	0	-0.023	0.004	19.107	0.020	0.020	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.902	0.946	13.215	0.255	0.255	0.000	0.000	0.000	0.000
159	A	181	GLY	0	-0.010	-0.008	18.384	0.013	0.013	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.874	-0.963	21.582	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	183	VAL	0	0.001	-0.002	19.524	0.017	0.017	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.041	0.028	20.771	0.014	0.014	0.000	0.000	0.000	0.000
163	A	185	ILE	0	-0.059	-0.022	22.421	0.005	0.005	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.873	0.911	25.396	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	187	LEU	0	-0.036	-0.011	20.821	0.007	0.007	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.956	0.976	25.477	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	189	PHE	0	0.023	0.011	27.886	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.033	-0.009	27.135	0.003	0.003	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.837	-0.943	28.291	0.090	0.090	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.960	-0.960	30.232	0.023	0.023	0.000	0.000	0.000	0.000
171	A	193	ASN	0	-0.013	-0.025	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.874	0.951	29.292	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	195	ILE	0	0.025	0.017	33.013	0.002	0.002	0.000	0.000	0.000	0.000
174	A	196	LYS	1	0.978	0.995	35.851	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	197	VAL	0	-0.041	-0.035	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	MET	0	-0.035	-0.016	35.379	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	199	HIS	0	0.057	0.050	38.608	0.003	0.003	0.000	0.000	0.000	0.000
178	A	200	LYS	1	0.946	0.953	41.418	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	201	GLN	0	-0.014	-0.002	41.180	0.000	0.000	0.000	0.000	0.000	0.000
180	A	202	LEU	0	0.034	0.014	38.553	0.000	0.000	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.005	0.014	42.777	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	LEU	0	-0.003	-0.007	46.121	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	PHE	0	-0.004	0.021	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	206	HIS	0	0.074	0.026	46.649	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	ASN	0	-0.032	-0.024	48.297	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	208	ALA	0	0.013	0.003	50.862	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	209	VAL	0	0.005	-0.002	49.139	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	210	SER	0	-0.022	-0.003	52.229	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	211	ALA	0	-0.004	-0.008	54.449	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	212	TYR	0	0.013	0.012	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	213	PHE	0	0.006	0.011	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	214	ALA	0	-0.015	0.006	58.368	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	215	GLY	0	-0.036	-0.025	60.287	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	ASN	0	0.012	-0.023	59.793	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	217	GLN	0	0.019	0.003	62.686	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.934	0.980	64.626	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.030	-0.008	66.541	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	220	LEU	0	0.014	0.011	65.499	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.934	-0.959	66.770	0.030	0.030	0.000	0.000	0.000	0.000
200	A	222	GLN	0	-0.114	-0.052	70.406	0.000	0.000	0.000	0.000	0.000	0.000
201	A	223	THR	0	-0.017	-0.010	71.700	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)