FMO DATABASE

FMODB ID: R8G38

Calculation Name: 3CJW-A-Xray372

Preferred Name: COUP transcription factor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3CJW

Chain ID: A

ChEMBL ID: CHEMBL1961790

UniProt ID: P24468

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	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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2446158.829899
FMO2-HF: Nuclear repulsion	2363777.652833
FMO2-HF: Total energy	-82381.177066
FMO2-MP2: Total energy	-82619.310403

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:171:GLY)

Summations of interaction energy for fragment #1(A:171:GLY)

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.
0.241	1.095	14.066	-7.812	-7.108	0.002

Interaction energy analysis for fragmet #1(A:171:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.020

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	173	ASN	0	-0.012	0.003	3.541	-0.906	1.894	-0.008	-1.563	-1.229	0.004
4	A	174	SER	0	0.019	0.012	1.806	1.270	0.670	6.011	-3.446	-1.966	0.015
5	A	175	HIS	0	0.006	0.003	2.865	1.934	1.226	0.017	1.408	-0.717	-0.005
6	A	176	SER	0	0.026	0.000	5.709	0.478	0.478	0.000	0.000	0.000	0.000
7	A	177	TYR	0	-0.068	-0.035	2.135	0.591	-0.642	8.036	-4.018	-2.786	-0.011
8	A	178	LEU	0	0.012	0.015	3.399	1.232	1.776	0.012	-0.184	-0.372	-0.001
9	A	179	SER	0	0.061	0.034	5.016	-0.027	-0.019	-0.001	-0.001	-0.005	0.000
10	A	180	GLY	0	-0.037	-0.014	6.990	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	181	TYR	0	-0.019	-0.041	6.698	0.002	0.002	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.074	0.043	8.390	-0.240	-0.240	0.000	0.000	0.000	0.000
13	A	183	SER	0	-0.043	-0.032	10.839	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	184	LEU	0	-0.053	-0.026	9.378	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	185	LEU	0	-0.015	0.001	12.014	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	186	LEU	0	0.007	-0.001	14.462	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	187	ARG	1	0.903	0.950	15.690	-0.573	-0.573	0.000	0.000	0.000	0.000
18	A	188	ALA	0	0.006	0.021	17.013	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	189	GLU	-1	-0.836	-0.895	18.713	0.353	0.353	0.000	0.000	0.000	0.000
20	A	190	PRO	0	0.019	0.031	21.523	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	191	TYR	0	-0.053	-0.065	24.906	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	192	PRO	0	-0.028	0.022	25.262	0.003	0.003	0.000	0.000	0.000	0.000
23	A	193	THR	0	0.004	0.003	20.975	0.010	0.010	0.000	0.000	0.000	0.000
24	A	207	MET	0	-0.018	-0.030	42.611	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	208	GLY	0	-0.011	-0.011	43.285	0.004	0.004	0.000	0.000	0.000	0.000
26	A	209	ILE	0	-0.032	-0.008	40.681	0.001	0.001	0.000	0.000	0.000	0.000
27	A	210	GLU	-1	-0.776	-0.855	35.828	0.138	0.138	0.000	0.000	0.000	0.000
28	A	211	ASN	0	-0.025	-0.023	40.369	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	212	ILE	0	0.039	0.013	38.611	0.006	0.006	0.000	0.000	0.000	0.000
30	A	213	CYS	0	0.002	-0.005	38.384	0.005	0.005	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.854	-0.926	38.130	0.116	0.116	0.000	0.000	0.000	0.000
32	A	215	LEU	0	-0.027	0.006	34.015	0.011	0.011	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.012	-0.019	34.025	0.011	0.011	0.000	0.000	0.000	0.000
34	A	217	ALA	0	0.052	0.015	33.403	0.011	0.011	0.000	0.000	0.000	0.000
35	A	218	ARG	1	0.887	0.949	30.977	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	219	MET	0	-0.027	0.007	29.511	0.020	0.020	0.000	0.000	0.000	0.000
37	A	220	LEU	0	-0.002	0.009	28.423	0.018	0.018	0.000	0.000	0.000	0.000
38	A	221	PHE	0	0.013	-0.020	28.490	0.016	0.016	0.000	0.000	0.000	0.000
39	A	222	SER	0	-0.051	-0.042	26.175	0.020	0.020	0.000	0.000	0.000	0.000
40	A	223	ALA	0	0.002	0.006	24.120	0.028	0.028	0.000	0.000	0.000	0.000
41	A	224	VAL	0	0.004	0.008	23.465	0.033	0.033	0.000	0.000	0.000	0.000
42	A	225	GLU	-1	-0.801	-0.898	24.001	0.333	0.333	0.000	0.000	0.000	0.000
43	A	226	TRP	0	-0.002	0.009	16.681	0.029	0.029	0.000	0.000	0.000	0.000
44	A	227	ALA	0	-0.012	-0.023	19.545	0.065	0.065	0.000	0.000	0.000	0.000
45	A	228	ARG	1	0.801	0.879	19.384	-0.250	-0.250	0.000	0.000	0.000	0.000
46	A	229	ASN	0	-0.018	0.020	18.945	0.016	0.016	0.000	0.000	0.000	0.000
47	A	230	ILE	0	-0.066	-0.002	14.709	0.069	0.069	0.000	0.000	0.000	0.000
48	A	231	PRO	0	-0.011	-0.014	10.719	0.000	0.000	0.000	0.000	0.000	0.000
49	A	232	PHE	0	0.019	0.009	7.261	0.146	0.146	0.000	0.000	0.000	0.000
50	A	233	PHE	0	0.037	0.003	13.343	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	234	PRO	0	0.021	0.011	16.268	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	235	ASP	-1	-0.992	-0.992	15.063	0.612	0.612	0.000	0.000	0.000	0.000
53	A	236	LEU	0	-0.021	0.019	16.254	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	237	GLN	0	0.043	0.017	18.785	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	238	ILE	0	0.051	0.015	22.274	0.002	0.002	0.000	0.000	0.000	0.000
56	A	239	THR	0	0.007	-0.004	24.754	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	240	ASP	-1	-0.777	-0.871	21.688	0.312	0.312	0.000	0.000	0.000	0.000
58	A	241	GLN	0	-0.048	-0.019	20.896	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	242	VAL	0	-0.013	-0.028	23.071	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	243	ALA	0	0.006	0.024	25.253	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	244	LEU	0	0.000	-0.004	19.553	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	245	LEU	0	0.006	0.018	23.304	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	246	ARG	1	0.785	0.872	25.508	-0.204	-0.204	0.000	0.000	0.000	0.000
64	A	247	LEU	0	-0.046	0.005	25.279	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	248	THR	0	0.008	-0.025	22.817	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	249	TRP	0	0.006	0.019	25.997	0.000	0.000	0.000	0.000	0.000	0.000
67	A	250	SER	0	-0.007	-0.016	27.743	0.004	0.004	0.000	0.000	0.000	0.000
68	A	251	GLU	-1	-0.801	-0.895	25.129	0.232	0.232	0.000	0.000	0.000	0.000
69	A	252	LEU	0	0.030	0.013	21.492	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	253	PHE	0	-0.032	-0.004	25.177	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	254	VAL	0	0.007	0.003	28.393	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	255	LEU	0	0.001	0.006	21.785	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	256	ASN	0	0.029	0.004	24.601	0.007	0.007	0.000	0.000	0.000	0.000
74	A	257	ALA	0	0.009	-0.004	26.745	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	258	ALA	0	-0.058	-0.033	27.499	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	259	GLN	0	0.007	0.012	22.000	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	260	CYS	0	-0.047	-0.019	26.923	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	261	SER	0	-0.050	-0.030	29.739	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	262	MET	0	-0.024	0.009	32.526	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	263	PRO	0	-0.006	-0.019	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	264	LEU	0	-0.001	-0.007	35.279	0.002	0.002	0.000	0.000	0.000	0.000
82	A	265	HIS	0	0.000	0.008	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	266	VAL	0	-0.055	-0.029	40.598	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	267	ALA	0	0.096	0.044	43.308	0.002	0.002	0.000	0.000	0.000	0.000
85	A	268	PRO	0	-0.060	0.009	46.126	0.000	0.000	0.000	0.000	0.000	0.000
86	A	286	VAL	0	0.012	-0.011	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	287	ALA	0	-0.047	-0.039	45.008	0.004	0.004	0.000	0.000	0.000	0.000
88	A	288	PHE	0	0.032	-0.007	45.205	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	289	MET	0	-0.003	0.005	44.008	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	290	ASP	-1	-0.791	-0.864	43.628	0.075	0.075	0.000	0.000	0.000	0.000
91	A	291	HIS	0	0.013	-0.016	41.284	0.002	0.002	0.000	0.000	0.000	0.000
92	A	292	ILE	0	-0.029	-0.010	39.936	0.005	0.005	0.000	0.000	0.000	0.000
93	A	293	ARG	1	0.919	0.946	39.683	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	294	ILE	0	-0.051	-0.031	37.630	0.002	0.002	0.000	0.000	0.000	0.000
95	A	295	PHE	0	0.034	0.011	32.597	0.005	0.005	0.000	0.000	0.000	0.000
96	A	296	GLN	0	0.016	-0.004	34.165	0.005	0.005	0.000	0.000	0.000	0.000
97	A	297	GLU	-1	-0.807	-0.864	34.370	0.092	0.092	0.000	0.000	0.000	0.000
98	A	298	GLN	0	0.032	-0.002	30.255	0.005	0.005	0.000	0.000	0.000	0.000
99	A	299	VAL	0	0.043	0.023	30.265	0.006	0.006	0.000	0.000	0.000	0.000
100	A	300	GLU	-1	-0.957	-0.993	30.995	0.085	0.085	0.000	0.000	0.000	0.000
101	A	301	LYS	1	0.847	0.903	30.163	-0.090	-0.090	0.000	0.000	0.000	0.000
102	A	302	LEU	0	-0.009	0.010	24.835	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	303	LYS	1	0.912	0.966	27.478	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	304	ALA	0	-0.031	-0.007	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	305	LEU	0	-0.046	-0.018	24.161	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	306	HIS	0	-0.016	-0.012	25.906	0.002	0.002	0.000	0.000	0.000	0.000
107	A	307	VAL	0	-0.044	-0.005	21.597	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	308	ASP	-1	-0.699	-0.802	19.216	0.202	0.202	0.000	0.000	0.000	0.000
109	A	309	SER	0	0.011	-0.012	19.600	0.009	0.009	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.043	0.024	15.294	0.045	0.045	0.000	0.000	0.000	0.000
111	A	311	GLU	-1	-0.759	-0.845	16.148	0.223	0.223	0.000	0.000	0.000	0.000
112	A	312	TYR	0	0.029	-0.006	17.954	0.017	0.017	0.000	0.000	0.000	0.000
113	A	313	SER	0	0.001	-0.007	16.376	0.004	0.004	0.000	0.000	0.000	0.000
114	A	314	CYS	0	-0.058	-0.031	13.479	0.092	0.092	0.000	0.000	0.000	0.000
115	A	315	LEU	0	-0.013	-0.012	15.167	0.018	0.018	0.000	0.000	0.000	0.000
116	A	316	LYS	1	0.806	0.890	18.319	-0.355	-0.355	0.000	0.000	0.000	0.000
117	A	317	ALA	0	0.002	0.004	14.162	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	318	ILE	0	-0.033	-0.019	14.712	0.003	0.003	0.000	0.000	0.000	0.000
119	A	319	VAL	0	-0.035	-0.003	16.672	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	320	LEU	0	-0.024	-0.015	18.311	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	321	PHE	0	-0.040	-0.016	13.696	0.002	0.002	0.000	0.000	0.000	0.000
122	A	322	THR	0	0.018	0.006	17.523	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.023	-0.036	19.767	0.003	0.003	0.000	0.000	0.000	0.000
124	A	324	ASP	-1	-0.861	-0.908	21.265	0.191	0.191	0.000	0.000	0.000	0.000
125	A	325	ALA	0	-0.094	-0.030	23.879	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	326	CYS	0	-0.012	-0.018	25.712	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	327	GLY	0	0.000	-0.010	27.924	0.008	0.008	0.000	0.000	0.000	0.000
128	A	328	LEU	0	-0.031	-0.003	21.235	0.007	0.007	0.000	0.000	0.000	0.000
129	A	329	SER	0	-0.100	-0.072	22.727	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.891	-0.952	17.880	0.377	0.377	0.000	0.000	0.000	0.000
131	A	331	VAL	0	0.043	0.019	18.771	0.050	0.050	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.043	0.028	16.526	0.027	0.027	0.000	0.000	0.000	0.000
133	A	333	HIS	0	0.029	0.024	12.010	0.086	0.086	0.000	0.000	0.000	0.000
134	A	334	VAL	0	0.014	0.001	13.763	0.138	0.138	0.000	0.000	0.000	0.000
135	A	335	GLU	-1	-0.822	-0.898	14.986	0.331	0.331	0.000	0.000	0.000	0.000
136	A	336	SER	0	-0.041	-0.025	10.465	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	337	LEU	0	-0.073	-0.028	10.233	0.298	0.298	0.000	0.000	0.000	0.000
138	A	338	GLN	0	-0.016	-0.001	11.587	0.085	0.085	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.877	-0.924	9.543	0.233	0.233	0.000	0.000	0.000	0.000
140	A	340	LYS	1	0.886	0.939	4.837	-4.691	-4.648	-0.001	-0.008	-0.033	0.000
141	A	341	SER	0	-0.031	-0.020	8.530	0.052	0.052	0.000	0.000	0.000	0.000
142	A	342	GLN	0	-0.006	-0.009	11.120	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	343	CYS	0	0.002	0.019	8.125	-0.205	-0.205	0.000	0.000	0.000	0.000
144	A	344	ALA	0	-0.002	-0.026	7.981	-0.153	-0.153	0.000	0.000	0.000	0.000
145	A	345	LEU	0	0.015	0.011	9.051	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	346	GLU	-1	-0.807	-0.867	12.211	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	347	GLU	-1	-0.760	-0.852	7.539	-0.831	-0.831	0.000	0.000	0.000	0.000
148	A	348	TYR	0	-0.064	-0.039	11.346	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	349	VAL	0	0.000	-0.001	13.127	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	350	ARG	1	0.699	0.805	10.876	0.276	0.276	0.000	0.000	0.000	0.000
151	A	351	SER	0	-0.074	-0.052	13.382	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	352	GLN	0	-0.053	-0.028	15.846	0.000	0.000	0.000	0.000	0.000	0.000
153	A	353	TYR	0	-0.083	-0.067	18.241	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	354	PRO	0	0.038	0.036	19.892	0.000	0.000	0.000	0.000	0.000	0.000
155	A	355	ASN	0	-0.058	-0.039	21.087	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	356	GLN	0	-0.006	-0.005	23.100	0.016	0.016	0.000	0.000	0.000	0.000
157	A	357	PRO	0	0.076	0.038	21.889	0.011	0.011	0.000	0.000	0.000	0.000
158	A	358	THR	0	-0.029	-0.020	22.013	0.005	0.005	0.000	0.000	0.000	0.000
159	A	359	ARG	1	0.739	0.841	20.917	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	360	PHE	0	0.091	0.043	15.173	0.005	0.005	0.000	0.000	0.000	0.000
161	A	361	GLY	0	0.067	0.038	19.349	0.021	0.021	0.000	0.000	0.000	0.000
162	A	362	LYS	1	0.862	0.917	21.863	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	363	LEU	0	0.003	0.013	18.935	0.007	0.007	0.000	0.000	0.000	0.000
164	A	364	LEU	0	0.070	0.034	17.197	0.014	0.014	0.000	0.000	0.000	0.000
165	A	365	LEU	0	-0.037	-0.016	21.225	0.003	0.003	0.000	0.000	0.000	0.000
166	A	366	ARG	1	0.825	0.897	24.126	-0.135	-0.135	0.000	0.000	0.000	0.000
167	A	367	LEU	0	0.036	0.024	19.755	0.001	0.001	0.000	0.000	0.000	0.000
168	A	368	PRO	0	0.029	0.020	24.459	0.000	0.000	0.000	0.000	0.000	0.000
169	A	369	SER	0	-0.019	-0.001	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	370	LEU	0	0.003	0.007	24.138	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	371	ARG	1	0.811	0.890	23.990	-0.225	-0.225	0.000	0.000	0.000	0.000
172	A	372	THR	0	-0.100	-0.054	28.708	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	373	VAL	0	-0.003	0.016	30.949	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	374	SER	0	0.000	-0.003	33.182	0.007	0.007	0.000	0.000	0.000	0.000
175	A	375	SER	0	0.055	0.004	32.770	0.000	0.000	0.000	0.000	0.000	0.000
176	A	376	SER	0	0.084	0.047	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	377	VAL	0	-0.041	-0.007	38.021	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	378	ILE	0	0.034	0.023	32.493	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	379	GLU	-1	-0.834	-0.929	36.409	0.136	0.136	0.000	0.000	0.000	0.000
180	A	380	GLN	0	-0.016	-0.017	38.596	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	381	LEU	0	-0.081	-0.029	38.460	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	382	PHE	0	-0.009	-0.020	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	383	PHE	0	0.044	0.020	33.762	0.000	0.000	0.000	0.000	0.000	0.000
184	A	384	VAL	0	0.029	0.023	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	385	ARG	1	0.896	0.954	43.282	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	386	LEU	0	-0.025	-0.006	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	387	VAL	0	0.043	0.028	38.029	0.002	0.002	0.000	0.000	0.000	0.000
188	A	388	GLY	0	-0.027	-0.003	41.521	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	389	LYS	1	0.913	0.950	43.037	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	390	THR	0	-0.050	-0.025	39.518	0.000	0.000	0.000	0.000	0.000	0.000
191	A	391	PRO	0	0.086	0.037	37.535	0.002	0.002	0.000	0.000	0.000	0.000
192	A	392	ILE	0	0.065	0.044	32.444	0.003	0.003	0.000	0.000	0.000	0.000
193	A	393	GLU	-1	-0.851	-0.916	32.381	0.171	0.171	0.000	0.000	0.000	0.000
194	A	394	THR	0	-0.065	-0.048	33.141	0.004	0.004	0.000	0.000	0.000	0.000
195	A	395	LEU	0	-0.035	-0.020	34.936	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	396	ILE	0	0.008	0.007	28.420	0.007	0.007	0.000	0.000	0.000	0.000
197	A	397	ARG	1	0.895	0.941	29.892	-0.162	-0.162	0.000	0.000	0.000	0.000
198	A	398	ASP	-1	-0.833	-0.910	30.883	0.174	0.174	0.000	0.000	0.000	0.000
199	A	399	MET	0	-0.034	-0.005	30.537	0.006	0.006	0.000	0.000	0.000	0.000
200	A	400	LEU	0	-0.005	0.008	24.118	0.005	0.005	0.000	0.000	0.000	0.000
201	A	401	LEU	0	-0.024	-0.006	27.581	0.015	0.015	0.000	0.000	0.000	0.000
202	A	402	SER	0	-0.087	-0.057	29.803	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	403	GLY	0	-0.018	-0.018	29.432	0.009	0.009	0.000	0.000	0.000	0.000
204	A	404	SER	0	-0.077	-0.044	28.359	0.008	0.008	0.000	0.000	0.000	0.000
205	A	405	SER	0	0.037	0.012	25.063	0.001	0.001	0.000	0.000	0.000	0.000
206	A	406	PHE	0	-0.020	0.020	23.458	0.010	0.010	0.000	0.000	0.000	0.000
207	A	407	ASN	0	-0.019	-0.035	20.881	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:GLY)