FMO DATABASE

FMODB ID: ZV25N

Calculation Name: 4ECC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ECC

Chain ID: A

ChEMBL ID:

UniProt ID: P08515

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2552434.110263
FMO2-HF: Nuclear repulsion	2467497.393578
FMO2-HF: Total energy	-84936.716685
FMO2-MP2: Total energy	-85180.657045

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-30.314	-31.81	22.122	-11.115	-9.513	-0.041

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.065

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	4	ILE	0	-0.021	0.000	3.873	-1.156	0.034	-0.004	-0.533	-0.653	0.002
4	A	5	LEU	0	-0.022	-0.016	6.235	0.946	0.946	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.023	0.021	9.203	-0.170	-0.170	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.001	-0.027	11.977	0.240	0.240	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.055	0.035	15.111	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.845	0.933	16.146	0.539	0.539	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.028	-0.017	17.429	0.044	0.044	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.846	0.941	18.072	0.054	0.054	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.007	-0.002	18.951	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.046	-0.054	19.881	0.034	0.034	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.024	0.020	14.123	0.046	0.046	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.070	0.065	15.863	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.023	-0.001	16.951	0.048	0.048	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.003	-0.007	12.629	0.076	0.076	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.812	0.884	11.695	0.423	0.423	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.050	-0.013	13.278	0.095	0.095	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.003	-0.001	14.408	0.056	0.056	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.019	0.002	8.376	0.093	0.093	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.758	-0.843	10.644	0.672	0.672	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.046	-0.025	12.731	0.048	0.048	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.029	-0.028	12.117	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.940	-0.962	11.480	0.808	0.808	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.860	-0.908	6.844	3.145	3.145	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.760	0.882	2.167	-1.969	0.218	3.285	-2.485	-2.988	0.029
27	A	28	TYR	0	-0.033	-0.048	3.101	1.461	2.663	0.142	-0.544	-0.800	0.003
28	A	29	GLU	-1	-0.824	-0.879	1.646	-32.141	-38.237	18.700	-7.546	-5.059	-0.075
29	A	30	GLU	-1	-0.841	-0.917	4.448	0.099	0.120	-0.001	-0.007	-0.013	0.000
30	A	31	HIS	0	-0.050	-0.022	7.946	0.120	0.120	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.016	-0.023	10.686	0.210	0.210	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.031	0.028	13.690	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.781	-0.909	17.065	-0.413	-0.413	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.814	0.896	20.043	0.239	0.239	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.925	-0.965	23.691	-0.359	-0.359	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.893	-0.934	18.326	-0.681	-0.681	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.069	-0.035	21.508	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.997	-0.988	21.716	-0.349	-0.349	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.030	0.011	15.064	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	63	LEU	0	-0.034	-0.036	13.105	0.046	0.046	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.895	-0.940	16.566	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	65	PHE	0	-0.034	-0.020	19.328	0.008	0.008	0.000	0.000	0.000	0.000
43	A	66	PRO	0	-0.018	0.008	19.176	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	67	ASN	0	0.015	0.001	18.877	0.021	0.021	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.005	0.042	15.808	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	69	PRO	0	-0.047	-0.036	14.771	0.062	0.062	0.000	0.000	0.000	0.000
47	A	70	TYR	0	0.004	-0.019	10.919	0.035	0.035	0.000	0.000	0.000	0.000
48	A	71	TYR	0	-0.068	-0.049	7.244	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.006	0.005	6.783	0.298	0.298	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.721	-0.832	5.363	0.821	0.821	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.011	0.026	5.173	0.099	0.099	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.896	-0.949	6.925	-0.250	-0.250	0.000	0.000	0.000	0.000
53	A	76	VAL	0	-0.037	0.001	9.432	-0.118	-0.118	0.000	0.000	0.000	0.000
54	A	77	LYS	1	0.845	0.908	9.608	0.208	0.208	0.000	0.000	0.000	0.000
55	A	78	LEU	0	0.004	0.005	12.504	0.049	0.049	0.000	0.000	0.000	0.000
56	A	79	THR	0	0.001	-0.020	14.431	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	80	GLN	0	0.034	0.010	17.202	0.067	0.067	0.000	0.000	0.000	0.000
58	A	81	SER	0	0.048	0.019	17.760	0.029	0.029	0.000	0.000	0.000	0.000
59	A	82	MET	0	0.023	0.009	17.882	0.035	0.035	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.019	0.011	18.358	0.048	0.048	0.000	0.000	0.000	0.000
61	A	84	ILE	0	0.002	0.015	12.638	0.071	0.071	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.028	-0.006	14.138	0.115	0.115	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.892	0.922	16.003	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	87	TYR	0	0.003	-0.013	9.769	0.041	0.041	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.001	0.003	9.615	0.124	0.124	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.036	0.011	12.778	0.109	0.109	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.923	-0.965	16.102	0.521	0.521	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.906	0.964	9.899	-1.385	-1.385	0.000	0.000	0.000	0.000
69	A	92	HIS	1	0.747	0.854	9.973	-1.313	-1.313	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.054	-0.025	14.982	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	94	MET	0	-0.004	0.003	17.210	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.045	-0.011	19.178	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.040	0.022	21.667	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.017	0.009	24.532	0.015	0.015	0.000	0.000	0.000	0.000
75	A	98	CYS	0	-0.048	-0.017	26.542	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.038	-0.001	28.919	0.001	0.001	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.916	0.940	30.216	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.843	-0.923	27.513	0.257	0.257	0.000	0.000	0.000	0.000
79	A	102	ARG	1	0.911	0.952	24.339	-0.275	-0.275	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.019	0.004	27.001	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.799	-0.869	29.783	0.136	0.136	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.024	0.022	23.330	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.020	-0.039	25.642	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	107	MET	0	-0.055	-0.013	27.121	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.009	-0.006	27.793	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	109	GLU	-1	-0.749	-0.851	22.969	0.168	0.168	0.000	0.000	0.000	0.000
87	A	110	GLY	0	-0.005	0.000	26.495	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	111	ALA	0	0.022	0.009	29.221	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	112	VAL	0	-0.023	-0.009	25.941	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.032	-0.028	24.321	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	114	ASP	-1	-0.891	-0.932	28.197	0.015	0.015	0.000	0.000	0.000	0.000
92	A	115	ILE	0	-0.006	-0.002	30.415	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.836	0.908	23.446	0.039	0.039	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.020	-0.037	24.899	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.011	0.011	29.510	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.030	0.018	29.710	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.034	-0.030	27.437	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.902	0.956	29.706	0.007	0.007	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.012	0.006	32.710	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	123	ALA	0	-0.014	0.012	30.581	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.034	0.008	26.535	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	125	SER	0	-0.029	0.008	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.951	0.968	36.999	0.059	0.059	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.879	-0.951	39.961	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	128	PHE	0	0.005	0.009	35.055	0.005	0.005	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.764	-0.889	38.566	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	130	THR	0	0.019	0.011	41.004	0.004	0.004	0.000	0.000	0.000	0.000
108	A	131	LEU	0	0.001	-0.006	38.887	0.004	0.004	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.814	0.899	37.796	0.046	0.046	0.000	0.000	0.000	0.000
110	A	133	VAL	0	-0.023	-0.005	39.257	0.006	0.006	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.882	-0.945	41.799	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	135	PHE	0	-0.044	-0.035	33.264	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	LEU	0	0.012	-0.007	36.843	0.006	0.006	0.000	0.000	0.000	0.000
114	A	137	SER	0	-0.019	-0.006	39.589	0.005	0.005	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.800	0.878	40.025	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.018	0.027	34.222	0.006	0.006	0.000	0.000	0.000	0.000
117	A	140	PRO	0	0.024	0.011	37.759	0.008	0.008	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.822	-0.894	39.786	0.027	0.027	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.053	-0.020	34.456	0.004	0.004	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.007	-0.004	33.599	0.009	0.009	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.884	0.926	36.149	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	145	MET	0	0.016	0.011	36.263	0.004	0.004	0.000	0.000	0.000	0.000
123	A	146	PHE	0	0.010	-0.004	30.352	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.740	-0.876	34.359	0.077	0.077	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.865	-0.913	36.744	0.071	0.071	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.759	0.851	30.985	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	150	LEU	0	0.000	-0.008	30.716	0.009	0.009	0.000	0.000	0.000	0.000
128	A	151	CYS	0	-0.122	-0.053	34.867	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	HIS	0	-0.028	-0.011	37.317	0.001	0.001	0.000	0.000	0.000	0.000
130	A	153	LYS	1	0.906	0.963	32.250	-0.146	-0.146	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.002	0.019	29.411	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	155	TYR	0	0.018	0.001	26.005	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.021	0.002	26.944	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	157	ASN	0	-0.011	-0.006	26.859	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.046	-0.013	28.776	0.007	0.007	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.877	-0.947	29.241	0.197	0.197	0.000	0.000	0.000	0.000
137	A	160	HIS	0	-0.014	-0.010	23.803	0.022	0.022	0.000	0.000	0.000	0.000
138	A	161	VAL	0	-0.021	0.003	20.836	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.043	-0.029	21.356	0.026	0.026	0.000	0.000	0.000	0.000
140	A	163	HIS	0	0.045	-0.009	18.681	0.015	0.015	0.000	0.000	0.000	0.000
141	A	164	PRO	0	0.022	-0.004	20.390	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.744	-0.862	23.099	0.191	0.191	0.000	0.000	0.000	0.000
143	A	166	PHE	0	0.055	0.017	18.542	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	167	MET	0	-0.048	-0.002	21.441	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	168	LEU	0	0.015	0.008	22.988	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	169	TYR	0	-0.073	-0.068	22.234	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.820	-0.914	21.690	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.009	-0.004	23.746	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.022	-0.012	27.112	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.827	-0.921	24.996	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.018	-0.012	25.518	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	175	VAL	0	-0.003	-0.018	28.173	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.011	-0.004	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	TYR	0	-0.035	-0.017	26.654	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	178	MET	0	-0.099	-0.034	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.836	-0.933	34.430	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	180	PRO	0	-0.022	-0.003	35.361	0.007	0.007	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.013	0.017	36.424	0.005	0.005	0.000	0.000	0.000	0.000
159	A	182	CYS	0	-0.058	-0.003	35.228	0.008	0.008	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.015	-0.031	32.220	0.007	0.007	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.894	-0.937	36.962	0.024	0.024	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.081	-0.035	40.233	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	PHE	0	-0.070	-0.038	37.161	0.004	0.004	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.069	0.029	36.888	0.003	0.003	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.871	0.919	35.613	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.022	0.013	31.977	0.011	0.011	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.011	0.019	31.907	0.005	0.005	0.000	0.000	0.000	0.000
168	A	191	CYS	0	-0.081	-0.042	32.148	0.008	0.008	0.000	0.000	0.000	0.000
169	A	192	PHE	0	-0.011	-0.003	26.224	0.011	0.011	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.872	0.939	26.547	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.939	0.971	27.116	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.894	0.951	27.347	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	196	ILE	0	-0.019	-0.012	22.239	0.021	0.021	0.000	0.000	0.000	0.000
174	A	197	GLU	-1	-0.817	-0.890	22.965	0.087	0.087	0.000	0.000	0.000	0.000
175	A	198	ALA	0	-0.024	-0.001	23.868	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	ILE	0	-0.048	-0.006	19.896	0.019	0.019	0.000	0.000	0.000	0.000
177	A	200	PRO	0	0.028	0.016	20.541	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	201	GLN	0	0.012	-0.010	15.602	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	202	ILE	0	-0.013	-0.003	16.762	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.795	-0.871	18.785	0.081	0.081	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.876	0.930	14.073	-0.552	-0.552	0.000	0.000	0.000	0.000
182	A	205	TYR	0	0.018	0.012	13.217	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	206	LEU	0	-0.005	0.002	16.329	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.778	0.881	19.495	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.096	-0.045	15.182	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	209	SER	0	0.005	-0.019	14.971	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.860	0.915	9.274	-0.295	-0.295	0.000	0.000	0.000	0.000
188	A	211	TYR	0	-0.017	0.015	13.695	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.016	0.018	15.417	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.012	-0.006	18.217	0.034	0.034	0.000	0.000	0.000	0.000
191	A	214	TRP	0	-0.036	-0.005	21.777	0.034	0.034	0.000	0.000	0.000	0.000
192	A	215	PRO	0	0.021	0.022	22.033	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	216	LEU	0	-0.035	-0.024	22.702	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	217	GLN	0	-0.013	0.002	23.847	0.013	0.013	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.068	0.030	24.320	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	219	TRP	0	0.069	0.019	20.523	0.037	0.037	0.000	0.000	0.000	0.000
197	A	220	GLN	0	-0.010	-0.008	26.887	0.007	0.007	0.000	0.000	0.000	0.000
198	A	221	ALA	0	-0.057	-0.017	29.023	0.012	0.012	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.019	-0.006	30.812	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	223	PHE	0	-0.002	-0.002	30.391	0.003	0.003	0.000	0.000	0.000	0.000
201	A	224	GLY	0	0.032	0.001	28.801	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.016	0.030	27.282	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	226	GLY	0	0.017	-0.002	28.852	0.008	0.008	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.833	-0.933	26.411	-0.226	-0.226	0.000	0.000	0.000	0.000
205	A	228	HIS	0	-0.069	-0.039	26.540	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.010	0.028	27.773	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)