FMO DATABASE

FMODB ID: G54L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1897126.737111
FMO2-HF: Nuclear repulsion	1817319.541781
FMO2-HF: Total energy	-79807.19533
FMO2-MP2: Total energy	-80042.45322

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.
-1.754	-0.352	-0.015	-0.582	-0.806	0.003

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 : -0.028 / q_NPA : -0.022

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	0.002	-0.030	3.865	0.365	1.635	-0.014	-0.564	-0.693	0.003
4	A	26	VAL	0	-0.058	-0.031	5.561	0.458	0.458	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.742	-0.819	8.233	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	28	LEU	0	0.026	0.012	10.194	0.055	0.055	0.000	0.000	0.000	0.000
7	A	29	GLU	-1	-0.853	-0.929	12.844	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	30	LEU	0	-0.014	-0.016	15.657	0.007	0.007	0.000	0.000	0.000	0.000
9	A	31	GLU	-1	-0.745	-0.853	10.763	0.046	0.046	0.000	0.000	0.000	0.000
10	A	32	LEU	0	0.013	0.014	15.141	0.025	0.025	0.000	0.000	0.000	0.000
11	A	33	GLN	0	-0.018	-0.008	17.502	0.005	0.005	0.000	0.000	0.000	0.000
12	A	34	ILE	0	-0.017	-0.009	16.560	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	35	GLU	-1	-0.807	-0.892	17.846	0.139	0.139	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.020	0.008	19.829	0.000	0.000	0.000	0.000	0.000	0.000
15	A	37	LEU	0	-0.020	0.010	22.780	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.880	0.921	17.029	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.885	-0.894	23.700	0.096	0.096	0.000	0.000	0.000	0.000
18	A	40	THR	0	0.013	-0.004	25.382	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.805	0.897	27.095	0.002	0.002	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.858	0.899	21.460	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	43	LYS	1	0.824	0.900	28.260	-0.089	-0.089	0.000	0.000	0.000	0.000
22	A	44	TYR	0	0.055	0.012	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.843	-0.917	29.584	0.012	0.012	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.067	-0.040	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	47	VAL	0	0.029	0.003	34.741	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	48	LEU	0	-0.020	-0.002	36.363	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	49	GLN	0	0.000	0.007	36.218	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.017	0.011	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.040	0.025	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.876	0.922	37.242	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	53	ALA	0	0.000	0.006	43.086	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	54	LEU	0	0.006	0.004	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.011	-0.022	46.244	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	56	ALA	0	0.013	0.012	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	57	HIS	0	0.009	0.011	46.612	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.021	0.008	50.458	0.000	0.000	0.000	0.000	0.000	0.000
37	A	59	TYR	0	0.000	-0.008	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.005	-0.020	52.749	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.035	0.003	55.114	0.000	0.000	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.001	0.006	55.915	0.000	0.000	0.000	0.000	0.000	0.000
41	A	63	GLN	0	0.004	0.010	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.043	-0.028	58.669	0.000	0.000	0.000	0.000	0.000	0.000
43	A	65	GLN	0	0.020	0.002	59.595	0.000	0.000	0.000	0.000	0.000	0.000
44	A	66	HIS	0	0.000	-0.018	61.845	0.000	0.000	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.004	0.012	64.357	0.000	0.000	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.033	-0.006	64.766	0.000	0.000	0.000	0.000	0.000	0.000
47	A	69	GLY	0	0.060	0.021	66.870	0.000	0.000	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.859	-0.934	68.737	0.004	0.004	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.049	-0.015	69.977	0.000	0.000	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.002	-0.010	68.341	0.000	0.000	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.027	0.010	72.823	0.000	0.000	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.904	-0.938	74.584	0.005	0.005	0.000	0.000	0.000	0.000
53	A	75	LEU	0	0.001	-0.010	74.952	0.000	0.000	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.070	-0.045	76.925	0.000	0.000	0.000	0.000	0.000	0.000
55	A	77	GLN	0	-0.062	-0.033	78.738	0.000	0.000	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.782	0.876	79.001	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	79	SER	0	-0.031	-0.020	80.451	0.000	0.000	0.000	0.000	0.000	0.000
58	A	80	PRO	0	0.016	-0.007	82.482	0.000	0.000	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.899	-0.931	83.772	0.007	0.007	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.006	0.008	78.095	0.000	0.000	0.000	0.000	0.000	0.000
61	A	83	GLN	0	-0.001	0.013	79.502	0.000	0.000	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.938	-0.945	79.168	0.007	0.007	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.839	-0.931	76.201	0.009	0.009	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.015	-0.001	74.457	0.000	0.000	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.057	0.017	74.166	0.000	0.000	0.000	0.000	0.000	0.000
66	A	88	TYR	0	-0.040	-0.015	72.856	0.000	0.000	0.000	0.000	0.000	0.000
67	A	89	ASN	0	-0.046	-0.032	70.288	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.015	-0.003	69.640	0.000	0.000	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.915	-0.958	69.956	0.005	0.005	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.036	-0.016	66.451	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.019	-0.032	64.087	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.894	0.944	65.014	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.045	-0.012	65.376	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.011	0.003	61.792	0.000	0.000	0.000	0.000	0.000	0.000
75	A	97	CYS	0	-0.044	0.000	61.011	0.000	0.000	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.997	1.010	60.736	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	99	ASN	0	-0.060	-0.033	60.435	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	100	GLY	0	0.054	0.015	57.302	0.000	0.000	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.887	-0.941	56.190	0.003	0.003	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.058	-0.025	56.265	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	103	LEU	0	-0.031	-0.008	51.788	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.003	0.001	51.135	0.000	0.000	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.040	0.024	51.275	0.000	0.000	0.000	0.000	0.000	0.000
84	A	106	ALA	0	-0.021	-0.010	50.749	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	VAL	0	0.002	-0.004	46.834	0.000	0.000	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.031	0.004	46.571	0.001	0.001	0.000	0.000	0.000	0.000
87	A	109	PHE	0	-0.012	0.001	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	110	PHE	0	0.024	0.019	41.801	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	111	VAL	0	0.009	0.007	42.182	0.000	0.000	0.000	0.000	0.000	0.000
90	A	112	SER	0	0.028	0.006	41.453	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.066	-0.034	41.673	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	114	ILE	0	0.027	0.008	36.815	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.021	0.020	36.893	0.001	0.001	0.000	0.000	0.000	0.000
94	A	116	THR	0	-0.059	-0.022	36.936	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	117	LEU	0	0.004	0.001	33.917	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.037	0.008	32.016	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	119	THR	0	-0.052	-0.050	31.980	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	120	LYS	1	0.934	0.970	33.602	0.026	0.026	0.000	0.000	0.000	0.000
99	A	121	THR	0	0.008	0.015	32.146	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	122	MET	0	0.002	0.004	28.839	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.809	-0.902	27.112	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.839	-0.905	27.740	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	125	THR	0	0.012	0.000	24.471	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.002	-0.005	22.215	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	127	MET	0	-0.030	-0.004	23.111	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	128	THR	0	0.022	0.008	22.631	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.001	0.002	18.596	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	130	LYS	1	0.883	0.933	18.733	0.036	0.036	0.000	0.000	0.000	0.000
109	A	131	GLN	0	-0.012	-0.005	18.985	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	132	TYR	0	-0.010	-0.034	12.997	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.805	-0.875	14.382	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.006	0.005	13.866	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.009	-0.007	14.825	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.878	0.928	10.049	0.292	0.292	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.026	-0.003	9.538	-0.273	-0.273	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.800	-0.887	10.564	-0.676	-0.676	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.019	-0.006	9.526	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	140	ASP	-1	-0.745	-0.855	6.397	-3.551	-3.551	0.000	0.000	0.000	0.000
119	A	141	ALA	0	-0.032	0.007	7.273	-0.403	-0.403	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.060	0.004	9.461	0.073	0.073	0.000	0.000	0.000	0.000
121	A	143	ARG	1	0.740	0.839	4.329	4.137	4.269	-0.001	-0.018	-0.113	0.000
122	A	144	THR	0	0.006	-0.010	5.950	-0.334	-0.334	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.894	-0.936	7.784	-0.446	-0.446	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.052	-0.033	11.545	0.169	0.169	0.000	0.000	0.000	0.000
125	A	147	GLU	-1	-0.814	-0.865	6.305	-2.071	-2.071	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.920	-0.967	9.474	-0.286	-0.286	0.000	0.000	0.000	0.000
127	A	149	LEU	0	-0.063	-0.039	11.680	0.113	0.113	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.070	-0.044	13.178	0.066	0.066	0.000	0.000	0.000	0.000
129	A	151	LEU	0	-0.050	-0.015	11.400	0.052	0.052	0.000	0.000	0.000	0.000
130	A	152	GLY	0	-0.033	0.007	15.300	0.037	0.037	0.000	0.000	0.000	0.000
131	A	153	PRO	0	-0.002	-0.001	18.559	0.007	0.007	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.988	0.985	19.826	0.111	0.111	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.763	-0.851	23.438	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	156	ALA	0	-0.009	-0.021	25.600	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.011	0.011	25.956	0.003	0.003	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.053	-0.070	19.662	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	159	ARG	1	0.843	0.935	21.112	0.126	0.126	0.000	0.000	0.000	0.000
138	A	160	GLY	0	0.134	0.076	22.435	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	161	ARG	1	0.924	0.963	18.832	0.223	0.223	0.000	0.000	0.000	0.000
140	A	162	LEU	0	0.036	0.021	16.526	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.924	-0.969	18.849	-0.253	-0.253	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.028	-0.024	21.103	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.018	0.014	15.577	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	166	GLN	0	-0.013	-0.002	16.262	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.013	-0.006	17.818	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.037	-0.030	18.067	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.011	0.006	10.904	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	170	GLN	0	0.001	0.020	15.462	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	171	ALA	0	0.074	0.038	17.649	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	172	HIS	1	0.800	0.893	14.948	0.587	0.587	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.869	0.921	13.931	0.509	0.509	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.858	-0.911	15.265	-0.393	-0.393	0.000	0.000	0.000	0.000
153	A	175	LYS	1	0.812	0.890	18.650	0.449	0.449	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.015	-0.036	11.834	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.848	-0.916	14.856	-0.493	-0.493	0.000	0.000	0.000	0.000
156	A	178	LYS	1	0.847	0.910	17.408	0.264	0.264	0.000	0.000	0.000	0.000
157	A	179	LEU	0	-0.018	-0.009	18.938	0.035	0.035	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.828	0.898	13.235	0.524	0.524	0.000	0.000	0.000	0.000
159	A	181	GLY	0	0.015	0.013	18.184	0.040	0.040	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.835	-0.908	21.418	-0.172	-0.172	0.000	0.000	0.000	0.000
161	A	183	VAL	0	-0.004	-0.002	19.617	0.029	0.029	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.027	0.024	20.483	0.027	0.027	0.000	0.000	0.000	0.000
163	A	185	ILE	0	-0.058	-0.031	22.295	0.023	0.023	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.863	0.917	25.371	0.120	0.120	0.000	0.000	0.000	0.000
165	A	187	LEU	0	0.023	0.007	21.224	0.013	0.013	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.897	0.955	25.428	0.091	0.091	0.000	0.000	0.000	0.000
167	A	189	PHE	0	0.018	0.010	28.235	0.007	0.007	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.034	-0.005	27.037	0.007	0.007	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.774	-0.879	28.389	0.015	0.015	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.834	-0.893	30.407	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	193	ASN	0	-0.005	-0.024	33.569	0.006	0.006	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.799	0.897	29.252	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	195	ILE	0	0.020	0.012	32.912	0.004	0.004	0.000	0.000	0.000	0.000
174	A	196	LYS	1	0.813	0.893	35.978	0.028	0.028	0.000	0.000	0.000	0.000
175	A	197	VAL	0	-0.038	-0.027	37.616	0.001	0.001	0.000	0.000	0.000	0.000
176	A	198	MET	0	-0.005	-0.002	35.860	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	HIS	0	0.048	0.041	39.003	0.004	0.004	0.000	0.000	0.000	0.000
178	A	200	LYS	1	0.958	0.981	41.425	0.011	0.011	0.000	0.000	0.000	0.000
179	A	201	GLN	0	-0.016	-0.016	41.389	0.002	0.002	0.000	0.000	0.000	0.000
180	A	202	LEU	0	0.012	0.000	38.895	0.001	0.001	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.001	0.013	43.376	0.001	0.001	0.000	0.000	0.000	0.000
182	A	204	LEU	0	-0.015	-0.013	46.545	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	PHE	0	-0.004	0.006	45.474	0.000	0.000	0.000	0.000	0.000	0.000
184	A	206	HIS	0	0.021	0.006	47.066	0.002	0.002	0.000	0.000	0.000	0.000
185	A	207	ASN	0	0.001	0.000	48.698	0.002	0.002	0.000	0.000	0.000	0.000
186	A	208	ALA	0	0.016	0.019	51.051	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	VAL	0	0.004	0.000	49.477	0.000	0.000	0.000	0.000	0.000	0.000
188	A	210	SER	0	-0.014	-0.021	52.581	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ALA	0	-0.007	-0.007	54.638	0.000	0.000	0.000	0.000	0.000	0.000
190	A	212	TYR	0	0.003	0.015	55.687	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	PHE	0	-0.003	0.002	53.790	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	ALA	0	0.008	0.007	58.785	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	GLY	0	-0.021	-0.012	60.579	0.000	0.000	0.000	0.000	0.000	0.000
194	A	216	ASN	0	-0.014	-0.027	60.177	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	217	GLN	0	-0.016	-0.022	62.684	0.000	0.000	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.944	0.973	64.869	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.018	0.000	66.888	0.000	0.000	0.000	0.000	0.000	0.000
198	A	220	LEU	0	0.015	0.010	65.496	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.889	-0.934	66.779	0.010	0.010	0.000	0.000	0.000	0.000
200	A	222	GLN	0	-0.114	-0.050	70.543	0.000	0.000	0.000	0.000	0.000	0.000
201	A	223	THR	0	-0.004	0.002	71.562	0.000	0.000	0.000	0.000	0.000	0.000

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