FMO DATABASE

FMODB ID: R81G8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2557653.628259
FMO2-HF: Nuclear repulsion	2472716.447026
FMO2-HF: Total energy	-84937.181233
FMO2-MP2: Total energy	-85181.040504

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.
-32.315	-35.868	25.374	-12.092	-9.73	-0.048

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 : -0.052 / q_NPA : -0.064

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	-0.002	0.013	3.632	-2.682	-1.213	0.009	-0.674	-0.804	0.001
4	A	5	LEU	0	-0.026	-0.012	5.906	1.153	1.153	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.023	0.020	9.213	-0.217	-0.217	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.012	-0.029	12.118	0.256	0.256	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.052	0.039	15.248	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.840	0.927	16.356	0.620	0.620	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.036	-0.014	17.556	0.059	0.059	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.812	0.913	18.027	0.143	0.143	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.001	-0.005	19.069	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.035	-0.035	20.088	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.002	-0.001	14.180	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.066	0.058	15.596	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.009	-0.007	16.811	0.036	0.036	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.009	-0.002	12.707	0.084	0.084	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.817	0.891	11.606	0.640	0.640	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.029	-0.006	13.119	0.103	0.103	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.005	-0.002	14.969	0.058	0.058	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.015	0.004	8.693	0.120	0.120	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.760	-0.844	10.950	0.220	0.220	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.018	-0.010	12.996	0.076	0.076	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.032	-0.019	12.477	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.865	-0.919	12.111	0.661	0.661	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.863	-0.912	7.426	2.830	2.830	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.742	0.868	2.130	-1.596	0.388	3.608	-2.562	-3.030	0.029
27	A	28	TYR	0	-0.044	-0.048	3.211	1.677	2.469	0.055	-0.341	-0.507	0.002
28	A	29	GLU	-1	-0.817	-0.871	1.619	-31.965	-39.764	21.703	-8.512	-5.392	-0.080
29	A	30	GLU	-1	-0.817	-0.914	4.709	-0.384	-0.383	-0.001	-0.003	0.003	0.000
30	A	31	HIS	0	-0.047	-0.020	7.821	0.179	0.179	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.025	-0.020	10.990	0.217	0.217	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.032	0.025	13.210	0.061	0.061	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.763	-0.909	16.920	-0.498	-0.498	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.787	0.884	19.878	0.306	0.306	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.927	-0.964	23.474	-0.412	-0.412	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.885	-0.924	18.127	-0.799	-0.799	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.067	-0.037	21.274	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.994	-0.992	21.250	-0.402	-0.402	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.003	0.008	15.771	0.011	0.011	0.000	0.000	0.000	0.000
40	A	63	LEU	0	-0.026	-0.055	13.550	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.896	-0.949	16.555	-0.151	-0.151	0.000	0.000	0.000	0.000
42	A	65	PHE	0	-0.012	0.009	19.447	0.024	0.024	0.000	0.000	0.000	0.000
43	A	66	PRO	0	0.006	0.017	19.248	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	67	ASN	0	-0.008	-0.002	18.902	0.018	0.018	0.000	0.000	0.000	0.000
45	A	68	LEU	0	0.023	0.037	16.110	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	69	PRO	0	-0.060	-0.035	15.011	0.067	0.067	0.000	0.000	0.000	0.000
47	A	70	TYR	0	0.015	-0.007	10.791	0.050	0.050	0.000	0.000	0.000	0.000
48	A	71	TYR	0	-0.060	-0.063	7.740	-0.240	-0.240	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.006	0.011	6.816	0.302	0.302	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.734	-0.841	5.676	0.550	0.550	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.030	0.016	5.644	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.853	-0.922	7.369	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	76	VAL	0	-0.031	0.005	9.430	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	77	LYS	1	0.798	0.886	9.834	0.058	0.058	0.000	0.000	0.000	0.000
55	A	78	LEU	0	-0.015	0.001	12.781	0.081	0.081	0.000	0.000	0.000	0.000
56	A	79	THR	0	-0.004	-0.028	14.463	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	80	GLN	0	0.062	0.035	17.151	0.059	0.059	0.000	0.000	0.000	0.000
58	A	81	SER	0	0.042	0.018	17.670	0.027	0.027	0.000	0.000	0.000	0.000
59	A	82	MET	0	0.012	0.007	18.159	0.028	0.028	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.002	0.007	18.483	0.048	0.048	0.000	0.000	0.000	0.000
61	A	84	ILE	0	0.005	0.014	12.877	0.071	0.071	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.007	-0.002	14.713	0.102	0.102	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.875	0.920	16.573	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	87	TYR	0	0.022	0.001	10.284	0.068	0.068	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.002	0.000	10.336	0.134	0.134	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.033	0.014	13.379	0.117	0.117	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.938	-0.968	16.564	0.478	0.478	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.849	0.933	9.018	-1.338	-1.338	0.000	0.000	0.000	0.000
69	A	92	HIS	1	0.773	0.865	10.459	-1.054	-1.054	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.041	-0.019	15.398	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	94	MET	0	-0.013	0.002	17.545	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.043	-0.009	19.656	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.039	0.026	22.028	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.028	0.022	24.809	0.016	0.016	0.000	0.000	0.000	0.000
75	A	98	CYS	0	-0.056	-0.010	26.668	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.042	-0.004	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.911	0.946	30.495	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.820	-0.925	27.779	0.211	0.211	0.000	0.000	0.000	0.000
79	A	102	ARG	1	0.901	0.942	24.452	-0.243	-0.243	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.011	0.002	27.326	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.812	-0.876	30.132	0.098	0.098	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.023	0.009	23.978	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.006	-0.035	26.236	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	107	MET	0	-0.058	-0.011	27.789	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.017	-0.007	28.319	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	109	GLU	-1	-0.745	-0.840	23.468	0.079	0.079	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.005	0.004	26.908	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.002	-0.004	29.672	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	112	VAL	0	-0.012	-0.002	26.020	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.023	-0.024	24.177	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	114	ASP	-1	-0.839	-0.907	27.983	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.023	0.019	30.343	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.817	0.897	23.183	0.140	0.140	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.014	-0.024	24.760	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.001	0.008	29.389	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.043	0.021	29.811	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.034	-0.030	27.552	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.797	0.895	29.820	0.053	0.053	0.000	0.000	0.000	0.000
99	A	122	ILE	0	-0.005	-0.001	32.941	0.002	0.002	0.000	0.000	0.000	0.000
100	A	123	ALA	0	-0.012	0.004	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.016	0.006	26.258	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	125	SER	0	0.000	0.018	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.929	0.970	36.876	0.088	0.088	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.874	-0.947	39.818	-0.085	-0.085	0.000	0.000	0.000	0.000
105	A	128	PHE	0	0.014	0.009	34.990	0.005	0.005	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.758	-0.890	38.638	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	130	THR	0	-0.016	0.001	40.961	0.005	0.005	0.000	0.000	0.000	0.000
108	A	131	LEU	0	0.019	0.005	39.044	0.004	0.004	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.806	0.898	37.951	0.084	0.084	0.000	0.000	0.000	0.000
110	A	133	VAL	0	-0.004	0.003	39.339	0.005	0.005	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.891	-0.950	41.569	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	135	PHE	0	-0.033	-0.024	33.280	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	LEU	0	0.019	-0.004	36.936	0.006	0.006	0.000	0.000	0.000	0.000
114	A	137	SER	0	-0.047	-0.017	39.750	0.006	0.006	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.804	0.875	40.165	0.024	0.024	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.012	0.019	34.084	0.005	0.005	0.000	0.000	0.000	0.000
117	A	140	PRO	0	0.032	0.004	37.536	0.006	0.006	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.826	-0.886	39.862	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.038	-0.017	34.393	0.004	0.004	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.002	0.006	33.537	0.007	0.007	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.892	0.924	36.062	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	145	MET	0	-0.003	0.005	36.243	0.006	0.006	0.000	0.000	0.000	0.000
123	A	146	PHE	0	0.009	-0.009	30.866	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.743	-0.866	34.484	0.038	0.038	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.840	-0.897	36.880	0.039	0.039	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.754	0.850	31.410	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.001	-0.005	30.702	0.009	0.009	0.000	0.000	0.000	0.000
128	A	151	CYS	0	-0.085	-0.033	34.866	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	HIS	0	-0.035	-0.008	37.321	0.003	0.003	0.000	0.000	0.000	0.000
130	A	153	LYS	1	0.861	0.926	32.433	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.019	-0.001	29.893	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	155	TYR	0	0.003	0.007	26.447	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.007	0.001	26.979	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	157	ASN	0	0.024	0.017	27.165	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.003	-0.004	29.328	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.862	-0.923	29.647	0.148	0.148	0.000	0.000	0.000	0.000
137	A	160	HIS	0	-0.013	-0.002	24.226	0.022	0.022	0.000	0.000	0.000	0.000
138	A	161	VAL	0	-0.023	0.006	21.721	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.041	-0.039	21.820	0.028	0.028	0.000	0.000	0.000	0.000
140	A	163	HIS	0	0.045	-0.008	19.152	0.012	0.012	0.000	0.000	0.000	0.000
141	A	164	PRO	0	0.014	-0.012	20.825	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.749	-0.850	23.301	0.116	0.116	0.000	0.000	0.000	0.000
143	A	166	PHE	0	0.058	0.017	19.144	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	167	MET	0	-0.024	0.002	21.362	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	168	LEU	0	-0.006	0.004	22.957	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	169	TYR	0	-0.064	-0.061	22.113	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.799	-0.904	21.632	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.023	-0.012	23.713	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.007	-0.013	27.044	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.807	-0.899	25.252	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.016	-0.016	25.472	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	175	VAL	0	-0.002	-0.010	28.125	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.004	0.007	30.167	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	TYR	0	-0.065	-0.038	26.275	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	178	MET	0	-0.091	-0.027	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.829	-0.937	34.733	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	180	PRO	0	-0.016	-0.004	35.439	0.005	0.005	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.015	0.013	36.508	0.005	0.005	0.000	0.000	0.000	0.000
159	A	182	CYS	0	-0.072	-0.014	35.399	0.007	0.007	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.005	-0.025	32.118	0.007	0.007	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.888	-0.940	36.833	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.077	-0.033	40.012	0.004	0.004	0.000	0.000	0.000	0.000
163	A	186	PHE	0	-0.054	-0.022	37.013	0.005	0.005	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.058	0.027	36.753	0.001	0.001	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.825	0.882	35.481	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.023	0.013	31.907	0.007	0.007	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.010	0.013	31.977	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	CYS	0	-0.078	-0.025	32.778	0.003	0.003	0.000	0.000	0.000	0.000
169	A	192	PHE	0	0.012	-0.003	26.404	0.008	0.008	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.846	0.920	26.339	0.050	0.050	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.943	0.972	26.836	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.851	0.921	27.765	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	196	ILE	0	0.005	0.002	22.280	0.020	0.020	0.000	0.000	0.000	0.000
174	A	197	GLU	-1	-0.811	-0.890	22.953	0.002	0.002	0.000	0.000	0.000	0.000
175	A	198	ALA	0	-0.035	-0.016	23.592	0.004	0.004	0.000	0.000	0.000	0.000
176	A	199	ILE	0	-0.033	0.002	20.135	0.023	0.023	0.000	0.000	0.000	0.000
177	A	200	PRO	0	0.012	0.003	20.656	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	201	GLN	0	0.013	-0.010	15.950	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	202	ILE	0	-0.026	-0.003	16.802	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.795	-0.874	18.996	0.002	0.002	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.811	0.886	13.837	-0.450	-0.450	0.000	0.000	0.000	0.000
182	A	205	TYR	0	-0.010	0.004	13.315	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	206	LEU	0	-0.006	0.004	16.378	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.788	0.887	19.596	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.063	-0.034	15.065	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.008	-0.025	14.774	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.855	0.913	9.868	0.049	0.049	0.000	0.000	0.000	0.000
188	A	211	TYR	0	0.007	0.017	13.813	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.012	0.018	15.156	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.011	-0.001	18.200	0.035	0.035	0.000	0.000	0.000	0.000
191	A	214	TRP	0	-0.036	-0.003	21.773	0.040	0.040	0.000	0.000	0.000	0.000
192	A	215	PRO	0	0.015	0.015	21.984	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	216	LEU	0	-0.006	-0.005	22.653	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	217	GLN	0	-0.023	0.005	24.048	0.006	0.006	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.071	0.034	24.271	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	219	TRP	0	0.057	0.013	20.519	0.045	0.045	0.000	0.000	0.000	0.000
197	A	220	GLN	0	-0.015	-0.005	26.746	0.010	0.010	0.000	0.000	0.000	0.000
198	A	221	ALA	0	-0.049	-0.019	29.063	0.015	0.015	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.040	-0.032	30.865	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	223	PHE	0	0.006	0.008	30.716	0.006	0.006	0.000	0.000	0.000	0.000
201	A	224	GLY	0	0.034	0.001	28.852	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.022	0.027	27.176	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	226	GLY	0	0.010	-0.004	28.639	0.009	0.009	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.817	-0.915	26.237	-0.295	-0.295	0.000	0.000	0.000	0.000
205	A	228	HIS	0	-0.091	-0.052	26.273	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.015	0.029	27.575	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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