FMO DATABASE

FMODB ID: KGRL3

Calculation Name: 4ECB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ECB

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2472102.061286
FMO2-HF: Nuclear repulsion	2388806.419686
FMO2-HF: Total energy	-83295.6416
FMO2-MP2: Total energy	-83534.747201

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.
-24.529	-17.347	2.996	-4.448	-5.729	-0.026

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 : -0.051 / q_NPA : -0.037

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	-0.011	0.013	3.513	-2.298	-0.817	0.017	-0.648	-0.850	0.001
4	A	5	LEU	0	-0.010	-0.008	6.048	1.120	1.120	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.017	0.016	9.115	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.016	-0.013	12.027	0.229	0.229	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.064	0.032	15.330	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.805	0.912	16.799	0.562	0.562	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.018	-0.008	18.007	0.054	0.054	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.851	0.940	18.266	0.122	0.122	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.020	-0.012	19.007	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.022	-0.041	19.679	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.005	0.009	13.907	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.072	0.066	15.541	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.020	0.002	16.695	0.029	0.029	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.008	-0.005	12.227	0.083	0.083	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.824	0.897	11.575	0.589	0.589	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.028	-0.004	12.937	0.089	0.089	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.005	0.003	14.202	0.073	0.073	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.003	-0.008	8.107	0.105	0.105	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.764	-0.853	10.912	0.293	0.293	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.029	-0.018	12.479	0.093	0.093	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.033	-0.025	12.215	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.922	-0.954	11.197	0.763	0.763	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.850	-0.907	7.328	1.672	1.672	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.916	0.956	2.580	-6.905	-4.958	0.586	-0.967	-1.565	0.008
27	A	28	TYR	0	-0.081	-0.067	2.773	-0.585	0.077	0.176	-0.286	-0.552	-0.002
28	A	29	GLU	-1	-0.942	-0.968	2.412	-17.195	-14.106	2.218	-2.546	-2.761	-0.033
29	A	30	GLU	-1	-0.823	-0.918	4.953	-0.757	-0.754	-0.001	-0.001	-0.001	0.000
30	A	31	HIS	0	-0.056	-0.022	7.685	0.297	0.297	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.018	0.001	10.817	0.187	0.187	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.023	0.019	13.647	0.066	0.066	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.777	-0.905	17.240	-0.513	-0.513	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.867	0.920	20.272	0.281	0.281	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.981	-0.979	22.617	-0.362	-0.362	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.030	-0.031	15.104	0.018	0.018	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.922	-0.969	17.514	-0.451	-0.451	0.000	0.000	0.000	0.000
38	A	62	PHE	0	-0.056	-0.006	20.600	0.023	0.023	0.000	0.000	0.000	0.000
39	A	63	PRO	0	-0.010	0.009	16.388	0.006	0.006	0.000	0.000	0.000	0.000
40	A	64	ASN	0	-0.007	-0.027	18.575	0.037	0.037	0.000	0.000	0.000	0.000
41	A	65	LEU	0	-0.002	0.033	15.737	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.034	-0.022	14.695	0.078	0.078	0.000	0.000	0.000	0.000
43	A	67	TYR	0	-0.003	-0.030	10.566	0.061	0.061	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.042	-0.025	7.484	-0.308	-0.308	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.011	0.005	6.824	0.465	0.465	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.702	-0.826	5.536	-0.684	-0.684	0.000	0.000	0.000	0.000
47	A	71	GLY	0	-0.009	-0.002	6.478	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.872	-0.958	7.633	0.571	0.571	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.012	0.016	10.585	-0.214	-0.214	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.845	0.912	9.146	0.149	0.149	0.000	0.000	0.000	0.000
51	A	75	LEU	0	-0.049	-0.017	12.613	0.112	0.112	0.000	0.000	0.000	0.000
52	A	76	THR	0	0.049	0.015	14.438	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	77	GLN	0	0.029	0.012	17.163	0.071	0.071	0.000	0.000	0.000	0.000
54	A	78	SER	0	0.046	0.012	17.228	0.004	0.004	0.000	0.000	0.000	0.000
55	A	79	MET	0	0.037	0.022	17.711	0.009	0.009	0.000	0.000	0.000	0.000
56	A	80	ALA	0	0.011	0.005	18.292	0.042	0.042	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.026	-0.004	12.509	0.046	0.046	0.000	0.000	0.000	0.000
58	A	82	ILE	0	0.007	0.009	14.125	0.050	0.050	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.893	0.928	15.959	0.037	0.037	0.000	0.000	0.000	0.000
60	A	84	TYR	0	-0.010	-0.010	9.576	0.091	0.091	0.000	0.000	0.000	0.000
61	A	85	ILE	0	0.027	0.014	10.417	0.105	0.105	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.025	0.008	12.857	0.126	0.126	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.931	-0.970	16.171	0.295	0.295	0.000	0.000	0.000	0.000
64	A	88	LYS	1	0.876	0.950	9.991	-0.833	-0.833	0.000	0.000	0.000	0.000
65	A	89	HIS	1	0.752	0.867	10.396	-0.724	-0.724	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.054	-0.021	15.439	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	91	MET	0	-0.014	0.001	17.451	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	92	LEU	0	-0.021	0.000	19.381	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.047	0.020	21.921	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.012	0.006	24.995	0.009	0.009	0.000	0.000	0.000	0.000
71	A	95	CYS	0	-0.074	-0.023	26.805	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.045	0.003	29.072	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.993	0.997	30.709	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.830	-0.928	27.532	0.154	0.154	0.000	0.000	0.000	0.000
75	A	99	ARG	1	0.911	0.957	24.700	-0.160	-0.160	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.009	0.002	27.326	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	101	GLU	-1	-0.880	-0.916	30.088	0.051	0.051	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.029	0.014	23.753	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	103	SER	0	-0.030	-0.037	25.852	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	104	MET	0	-0.043	-0.004	27.340	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.010	-0.007	27.773	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.766	-0.860	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	107	GLY	0	-0.010	-0.003	26.367	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	108	ALA	0	0.045	0.020	29.114	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	109	VAL	0	-0.033	-0.018	25.583	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.041	-0.031	23.917	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.879	-0.927	27.826	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.001	0.002	30.102	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	ARG	1	0.829	0.907	23.297	0.164	0.164	0.000	0.000	0.000	0.000
90	A	114	TYR	0	-0.015	-0.037	24.238	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	115	GLY	0	0.004	0.017	29.213	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	116	VAL	0	0.008	0.005	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	117	SER	0	-0.029	-0.026	27.377	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	118	ARG	1	0.900	0.959	29.720	0.088	0.088	0.000	0.000	0.000	0.000
95	A	119	ILE	0	0.008	0.003	32.728	0.000	0.000	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.001	0.018	30.825	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.009	-0.001	26.651	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	122	SER	0	0.006	0.025	33.451	0.001	0.001	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.995	0.987	37.272	0.109	0.109	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.914	-0.957	39.989	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	125	PHE	0	0.023	0.009	35.166	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	GLU	-1	-0.805	-0.900	38.911	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.011	0.009	41.444	0.006	0.006	0.000	0.000	0.000	0.000
104	A	128	LEU	0	-0.017	-0.014	38.815	0.005	0.005	0.000	0.000	0.000	0.000
105	A	129	LYS	1	0.856	0.912	37.964	0.084	0.084	0.000	0.000	0.000	0.000
106	A	130	VAL	0	-0.014	0.007	39.378	0.005	0.005	0.000	0.000	0.000	0.000
107	A	131	ASP	-1	-0.858	-0.911	41.549	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	132	PHE	0	-0.011	-0.018	33.130	0.003	0.003	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.015	-0.019	36.950	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.046	-0.010	39.623	0.006	0.006	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.869	0.923	39.631	0.053	0.053	0.000	0.000	0.000	0.000
112	A	136	LEU	0	-0.005	0.011	34.004	0.004	0.004	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.028	0.013	37.442	0.005	0.005	0.000	0.000	0.000	0.000
114	A	138	GLU	-1	-0.880	-0.951	39.474	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	139	MET	0	-0.076	-0.028	34.067	0.003	0.003	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.003	-0.002	33.325	0.005	0.005	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.891	0.924	35.736	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	142	MET	0	-0.023	0.009	32.452	0.010	0.010	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.038	-0.007	29.779	0.009	0.009	0.000	0.000	0.000	0.000
120	A	144	GLU	-1	-0.739	-0.871	34.001	0.026	0.026	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.846	-0.907	36.447	0.024	0.024	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.755	0.852	31.437	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	147	LEU	0	-0.001	-0.009	30.442	0.008	0.008	0.000	0.000	0.000	0.000
124	A	148	CYS	0	-0.105	-0.031	34.563	0.003	0.003	0.000	0.000	0.000	0.000
125	A	149	HIS	0	-0.033	-0.012	37.056	0.008	0.008	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.918	0.976	32.194	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	151	THR	0	0.008	0.020	29.343	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	152	TYR	0	0.017	0.002	25.673	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.014	-0.001	26.748	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.005	-0.004	27.120	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	155	GLY	0	-0.044	-0.016	29.020	0.007	0.007	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.890	-0.953	29.365	0.136	0.136	0.000	0.000	0.000	0.000
133	A	157	HIS	0	-0.027	-0.012	24.102	0.014	0.014	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.029	-0.006	21.027	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	159	THR	0	-0.033	-0.021	21.523	0.019	0.019	0.000	0.000	0.000	0.000
136	A	160	HIS	0	0.041	-0.013	18.725	0.011	0.011	0.000	0.000	0.000	0.000
137	A	161	PRO	0	0.024	-0.003	20.277	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	162	ASP	-1	-0.730	-0.851	22.858	0.078	0.078	0.000	0.000	0.000	0.000
139	A	163	PHE	0	0.045	0.010	18.406	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	164	MET	0	-0.038	-0.004	21.141	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.005	0.009	22.622	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	166	TYR	0	-0.073	-0.065	22.074	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	167	ASP	-1	-0.828	-0.919	21.505	-0.169	-0.169	0.000	0.000	0.000	0.000
144	A	168	ALA	0	-0.011	-0.011	23.577	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	169	LEU	0	-0.011	-0.011	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.827	-0.916	25.101	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.027	-0.013	25.493	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.004	-0.013	28.164	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	173	LEU	0	-0.004	0.003	30.249	0.003	0.003	0.000	0.000	0.000	0.000
150	A	174	TYR	0	-0.021	-0.014	26.899	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	175	MET	0	-0.100	-0.036	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	ASP	-1	-0.824	-0.927	34.652	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	177	PRO	0	-0.041	-0.007	35.397	0.006	0.006	0.000	0.000	0.000	0.000
154	A	178	MET	0	0.016	0.016	36.457	0.004	0.004	0.000	0.000	0.000	0.000
155	A	179	CYS	0	-0.077	-0.014	35.093	0.006	0.006	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.017	-0.033	32.172	0.005	0.005	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.892	-0.938	36.917	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	182	ALA	0	-0.080	-0.042	40.164	0.005	0.005	0.000	0.000	0.000	0.000
159	A	183	PHE	0	-0.046	-0.020	36.815	0.004	0.004	0.000	0.000	0.000	0.000
160	A	184	PRO	0	0.061	0.027	36.618	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.881	0.918	35.355	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	186	LEU	0	0.022	0.016	31.671	0.006	0.006	0.000	0.000	0.000	0.000
163	A	187	VAL	0	-0.016	-0.003	31.758	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	CYS	0	-0.103	-0.061	32.168	0.004	0.004	0.000	0.000	0.000	0.000
165	A	189	PHE	0	-0.037	-0.019	25.794	0.010	0.010	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.851	0.926	26.648	0.044	0.044	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.969	0.987	26.955	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	192	ARG	1	0.882	0.948	27.197	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	193	ILE	0	0.010	0.004	22.034	0.019	0.019	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.829	-0.893	22.792	0.011	0.011	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.015	-0.002	23.780	0.006	0.006	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.033	0.003	19.816	0.023	0.023	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.028	0.017	20.462	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.022	-0.025	15.562	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.007	0.000	16.810	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.784	-0.866	18.735	0.056	0.056	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.873	0.934	14.526	-0.484	-0.484	0.000	0.000	0.000	0.000
178	A	202	TYR	0	0.005	-0.006	13.457	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.001	0.010	16.558	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	204	LYS	1	0.791	0.889	19.723	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	205	SER	0	-0.088	-0.043	15.599	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.002	-0.017	15.801	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.823	0.887	10.313	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	208	TYR	0	-0.005	0.025	14.321	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	209	ILE	0	0.010	0.014	15.352	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	210	ALA	0	0.009	-0.002	18.709	0.021	0.021	0.000	0.000	0.000	0.000
187	A	211	TRP	0	-0.034	-0.006	22.269	0.030	0.030	0.000	0.000	0.000	0.000
188	A	212	PRO	0	-0.004	0.007	22.590	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.003	-0.012	23.003	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	214	GLN	0	-0.020	-0.002	24.020	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.057	0.024	24.654	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	216	TRP	0	0.048	0.007	20.656	0.026	0.026	0.000	0.000	0.000	0.000
193	A	217	GLN	0	0.010	0.006	27.353	0.008	0.008	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.065	-0.019	29.364	0.014	0.014	0.000	0.000	0.000	0.000
195	A	219	THR	0	-0.037	-0.028	31.191	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	220	PHE	0	-0.013	-0.001	30.402	0.005	0.005	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.044	0.008	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	222	GLY	0	0.011	0.024	27.551	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	223	GLY	0	-0.001	-0.019	29.173	0.011	0.011	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.847	-0.924	27.242	-0.273	-0.273	0.000	0.000	0.000	0.000
201	A	225	HIS	0	-0.025	0.002	27.058	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:2:SER)