FMO DATABASE

FMODB ID: ZV5MN

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	OptH
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	-2446801.871629
FMO2-HF: Nuclear repulsion	2364423.646096
FMO2-HF: Total energy	-82378.225533
FMO2-MP2: Total energy	-82616.583259

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.
-1.155	1.004	9.266	-5.653	-5.77	-0.001

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 : 0.036 / q_NPA : -0.004

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	0.015	0.021	3.503	-0.511	1.363	-0.006	-0.934	-0.934	-0.001
4	A	174	SER	0	0.041	0.023	2.268	0.677	1.621	2.517	-1.907	-1.554	0.007
5	A	175	HIS	0	0.006	0.014	3.293	2.960	2.525	-0.003	0.882	-0.444	0.000
6	A	176	SER	0	-0.035	-0.014	5.652	0.054	0.054	0.000	0.000	0.000	0.000
7	A	177	TYR	0	-0.015	-0.015	2.039	-1.549	-2.224	6.755	-3.578	-2.502	-0.007
8	A	178	LEU	0	0.005	0.013	3.962	-1.316	-0.963	0.003	-0.095	-0.260	0.000
9	A	179	SER	0	0.013	0.014	5.669	-1.072	-1.072	0.000	0.000	0.000	0.000
10	A	180	GLY	0	0.004	-0.002	7.236	-0.387	-0.387	0.000	0.000	0.000	0.000
11	A	181	TYR	0	-0.025	-0.049	6.269	-0.453	-0.453	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.072	0.044	8.212	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	183	SER	0	-0.025	-0.020	11.176	-0.232	-0.232	0.000	0.000	0.000	0.000
14	A	184	LEU	0	-0.060	-0.036	9.593	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	185	LEU	0	-0.013	0.005	11.582	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	186	LEU	0	-0.004	-0.004	14.075	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	187	ARG	1	0.915	0.957	15.720	-0.442	-0.442	0.000	0.000	0.000	0.000
18	A	188	ALA	0	0.002	0.016	16.588	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	189	GLU	-1	-0.842	-0.913	18.382	0.238	0.238	0.000	0.000	0.000	0.000
20	A	190	PRO	0	0.011	0.025	21.146	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	191	TYR	0	-0.042	-0.055	24.565	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	192	PRO	0	-0.054	-0.002	25.242	0.008	0.008	0.000	0.000	0.000	0.000
23	A	193	THR	0	0.019	0.019	21.047	0.021	0.021	0.000	0.000	0.000	0.000
24	A	207	MET	0	-0.014	-0.030	42.750	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	208	GLY	0	-0.010	-0.008	42.971	0.002	0.002	0.000	0.000	0.000	0.000
26	A	209	ILE	0	-0.027	-0.005	40.873	0.000	0.000	0.000	0.000	0.000	0.000
27	A	210	GLU	-1	-0.780	-0.875	35.541	0.103	0.103	0.000	0.000	0.000	0.000
28	A	211	ASN	0	0.008	0.007	40.010	0.001	0.001	0.000	0.000	0.000	0.000
29	A	212	ILE	0	0.047	0.009	38.350	0.003	0.003	0.000	0.000	0.000	0.000
30	A	213	CYS	0	-0.004	-0.015	37.910	0.002	0.002	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.896	-0.947	37.514	0.079	0.079	0.000	0.000	0.000	0.000
32	A	215	LEU	0	-0.019	0.017	33.704	0.007	0.007	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.027	-0.029	33.530	0.007	0.007	0.000	0.000	0.000	0.000
34	A	217	ALA	0	0.057	0.015	32.766	0.004	0.004	0.000	0.000	0.000	0.000
35	A	218	ARG	1	0.926	0.990	30.500	-0.113	-0.113	0.000	0.000	0.000	0.000
36	A	219	MET	0	-0.051	-0.020	29.005	0.013	0.013	0.000	0.000	0.000	0.000
37	A	220	LEU	0	0.000	0.006	27.791	0.009	0.009	0.000	0.000	0.000	0.000
38	A	221	PHE	0	0.020	-0.015	27.668	0.004	0.004	0.000	0.000	0.000	0.000
39	A	222	SER	0	-0.038	-0.019	25.528	0.010	0.010	0.000	0.000	0.000	0.000
40	A	223	ALA	0	0.001	0.003	23.402	0.017	0.017	0.000	0.000	0.000	0.000
41	A	224	VAL	0	0.010	0.003	22.619	0.010	0.010	0.000	0.000	0.000	0.000
42	A	225	GLU	-1	-0.808	-0.903	23.127	0.161	0.161	0.000	0.000	0.000	0.000
43	A	226	TRP	0	-0.007	-0.005	16.136	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	227	ALA	0	-0.010	-0.021	18.659	0.029	0.029	0.000	0.000	0.000	0.000
45	A	228	ARG	1	0.780	0.884	18.480	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	229	ASN	0	0.023	0.058	18.495	0.004	0.004	0.000	0.000	0.000	0.000
47	A	230	ILE	0	-0.081	-0.004	13.926	0.054	0.054	0.000	0.000	0.000	0.000
48	A	231	PRO	0	-0.002	-0.010	10.203	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	232	PHE	0	0.018	0.005	6.560	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	233	PHE	0	0.023	-0.001	12.538	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	234	PRO	0	0.011	0.010	15.537	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	235	ASP	-1	-0.989	-0.997	14.980	0.021	0.021	0.000	0.000	0.000	0.000
53	A	236	LEU	0	-0.008	0.026	15.304	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	237	GLN	0	0.048	0.014	18.147	0.015	0.015	0.000	0.000	0.000	0.000
55	A	238	ILE	0	0.048	0.019	21.750	0.006	0.006	0.000	0.000	0.000	0.000
56	A	239	THR	0	0.006	-0.014	24.074	0.006	0.006	0.000	0.000	0.000	0.000
57	A	240	ASP	-1	-0.753	-0.852	20.654	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	241	GLN	0	-0.041	-0.014	19.929	0.017	0.017	0.000	0.000	0.000	0.000
59	A	242	VAL	0	-0.031	-0.027	22.068	0.007	0.007	0.000	0.000	0.000	0.000
60	A	243	ALA	0	0.014	0.022	24.270	0.003	0.003	0.000	0.000	0.000	0.000
61	A	244	LEU	0	0.001	-0.001	18.613	0.001	0.001	0.000	0.000	0.000	0.000
62	A	245	LEU	0	0.006	0.014	22.536	0.006	0.006	0.000	0.000	0.000	0.000
63	A	246	ARG	1	0.832	0.909	24.552	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	247	LEU	0	-0.040	0.012	24.372	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	248	THR	0	0.019	-0.018	21.995	0.005	0.005	0.000	0.000	0.000	0.000
66	A	249	TRP	0	0.000	0.013	25.107	0.013	0.013	0.000	0.000	0.000	0.000
67	A	250	SER	0	-0.005	-0.009	26.860	0.009	0.009	0.000	0.000	0.000	0.000
68	A	251	GLU	-1	-0.821	-0.918	24.126	0.103	0.103	0.000	0.000	0.000	0.000
69	A	252	LEU	0	0.024	0.006	20.698	0.012	0.012	0.000	0.000	0.000	0.000
70	A	253	PHE	0	-0.028	0.000	24.509	0.008	0.008	0.000	0.000	0.000	0.000
71	A	254	VAL	0	0.002	-0.005	27.938	0.002	0.002	0.000	0.000	0.000	0.000
72	A	255	LEU	0	0.004	0.007	21.534	0.003	0.003	0.000	0.000	0.000	0.000
73	A	256	ASN	0	0.043	0.019	24.245	0.023	0.023	0.000	0.000	0.000	0.000
74	A	257	ALA	0	-0.004	-0.006	26.397	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	258	ALA	0	-0.063	-0.040	27.316	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	259	GLN	0	0.025	0.015	22.031	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	260	CYS	0	-0.034	-0.010	26.892	0.003	0.003	0.000	0.000	0.000	0.000
78	A	261	SER	0	-0.078	-0.052	29.667	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	262	MET	0	-0.029	0.007	32.393	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	263	PRO	0	0.001	-0.013	34.299	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	264	LEU	0	0.038	0.014	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	265	HIS	0	0.016	-0.011	38.453	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	266	VAL	0	-0.078	-0.036	40.222	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	267	ALA	0	0.091	0.064	43.079	0.000	0.000	0.000	0.000	0.000	0.000
85	A	268	PRO	0	-0.061	0.003	45.988	0.000	0.000	0.000	0.000	0.000	0.000
86	A	286	VAL	0	0.033	-0.019	47.453	0.001	0.001	0.000	0.000	0.000	0.000
87	A	287	ALA	0	-0.068	-0.029	44.684	0.001	0.001	0.000	0.000	0.000	0.000
88	A	288	PHE	0	0.034	-0.017	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	289	MET	0	-0.009	-0.004	43.151	0.000	0.000	0.000	0.000	0.000	0.000
90	A	290	ASP	-1	-0.780	-0.859	42.972	0.048	0.048	0.000	0.000	0.000	0.000
91	A	291	HIS	0	0.026	0.001	40.765	0.003	0.003	0.000	0.000	0.000	0.000
92	A	292	ILE	0	-0.021	-0.006	39.477	0.003	0.003	0.000	0.000	0.000	0.000
93	A	293	ARG	1	0.940	0.957	39.360	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	294	ILE	0	-0.081	-0.081	37.045	0.002	0.002	0.000	0.000	0.000	0.000
95	A	295	PHE	0	0.029	0.026	32.101	0.004	0.004	0.000	0.000	0.000	0.000
96	A	296	GLN	0	-0.029	0.008	33.875	0.005	0.005	0.000	0.000	0.000	0.000
97	A	297	GLU	-1	-0.759	-0.853	33.530	0.079	0.079	0.000	0.000	0.000	0.000
98	A	298	GLN	0	-0.019	-0.028	30.017	0.011	0.011	0.000	0.000	0.000	0.000
99	A	299	VAL	0	0.036	0.020	30.158	0.010	0.010	0.000	0.000	0.000	0.000
100	A	300	GLU	-1	-0.940	-0.985	31.001	0.089	0.089	0.000	0.000	0.000	0.000
101	A	301	LYS	1	0.834	0.903	30.251	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	302	LEU	0	-0.007	0.013	24.685	0.006	0.006	0.000	0.000	0.000	0.000
103	A	303	LYS	1	0.899	0.969	27.707	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	304	ALA	0	-0.021	-0.001	29.957	0.003	0.003	0.000	0.000	0.000	0.000
105	A	305	LEU	0	-0.049	-0.019	25.025	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	306	HIS	0	-0.010	-0.008	26.411	0.015	0.015	0.000	0.000	0.000	0.000
107	A	307	VAL	0	-0.057	-0.014	21.808	0.012	0.012	0.000	0.000	0.000	0.000
108	A	308	ASP	-1	-0.710	-0.790	19.891	0.347	0.347	0.000	0.000	0.000	0.000
109	A	309	SER	0	-0.003	-0.020	20.839	0.009	0.009	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.064	0.037	15.701	0.014	0.014	0.000	0.000	0.000	0.000
111	A	311	GLU	-1	-0.751	-0.845	16.307	0.320	0.320	0.000	0.000	0.000	0.000
112	A	312	TYR	0	0.041	0.000	18.198	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	313	SER	0	0.014	0.018	16.177	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	314	CYS	0	-0.042	-0.022	13.366	0.047	0.047	0.000	0.000	0.000	0.000
115	A	315	LEU	0	-0.020	-0.014	14.976	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	316	LYS	1	0.782	0.864	18.029	-0.283	-0.283	0.000	0.000	0.000	0.000
117	A	317	ALA	0	0.020	0.019	13.388	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	318	ILE	0	-0.036	-0.022	14.406	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	319	VAL	0	-0.032	0.005	15.993	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	320	LEU	0	-0.024	-0.014	17.064	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	321	PHE	0	-0.042	-0.021	12.512	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	322	THR	0	0.039	0.022	16.601	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.028	-0.027	19.296	0.004	0.004	0.000	0.000	0.000	0.000
124	A	324	ASP	-1	-0.848	-0.913	20.600	0.023	0.023	0.000	0.000	0.000	0.000
125	A	325	ALA	0	-0.097	-0.028	23.075	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	326	CYS	0	-0.017	-0.019	24.858	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	327	GLY	0	-0.009	-0.016	27.008	0.005	0.005	0.000	0.000	0.000	0.000
128	A	328	LEU	0	-0.021	0.004	20.371	0.001	0.001	0.000	0.000	0.000	0.000
129	A	329	SER	0	-0.131	-0.088	21.697	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.882	-0.953	17.489	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	331	VAL	0	0.046	0.022	18.040	0.004	0.004	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.025	0.026	16.290	0.004	0.004	0.000	0.000	0.000	0.000
133	A	333	HIS	0	0.038	0.020	11.243	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	334	VAL	0	0.005	-0.001	13.016	0.014	0.014	0.000	0.000	0.000	0.000
135	A	335	GLU	-1	-0.839	-0.914	14.227	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	336	SER	0	-0.001	-0.003	9.989	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	337	LEU	0	-0.082	-0.030	9.293	0.008	0.008	0.000	0.000	0.000	0.000
138	A	338	GLN	0	-0.039	-0.018	10.718	0.088	0.088	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.945	-0.962	9.532	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	340	LYS	1	0.904	0.938	3.550	0.624	0.722	0.000	-0.021	-0.076	0.000
141	A	341	SER	0	-0.035	-0.010	7.935	0.315	0.315	0.000	0.000	0.000	0.000
142	A	342	GLN	0	0.030	0.022	10.585	0.110	0.110	0.000	0.000	0.000	0.000
143	A	343	CYS	0	0.022	0.021	7.940	0.133	0.133	0.000	0.000	0.000	0.000
144	A	344	ALA	0	0.013	-0.012	8.012	0.133	0.133	0.000	0.000	0.000	0.000
145	A	345	LEU	0	0.017	0.013	9.352	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	346	GLU	-1	-0.789	-0.869	12.502	0.290	0.290	0.000	0.000	0.000	0.000
147	A	347	GLU	-1	-0.876	-0.951	8.364	1.099	1.099	0.000	0.000	0.000	0.000
148	A	348	TYR	0	-0.067	-0.052	12.087	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	349	VAL	0	0.011	0.009	13.986	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	350	ARG	1	0.762	0.869	11.467	-0.439	-0.439	0.000	0.000	0.000	0.000
151	A	351	SER	0	-0.085	-0.060	14.375	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	352	GLN	0	-0.029	-0.019	16.811	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	353	TYR	0	-0.091	-0.077	19.184	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	354	PRO	0	0.031	0.036	20.936	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	355	ASN	0	-0.062	-0.045	21.915	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	356	GLN	0	0.003	-0.004	23.878	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	357	PRO	0	0.064	0.036	22.460	0.013	0.013	0.000	0.000	0.000	0.000
158	A	358	THR	0	-0.031	-0.029	22.460	0.003	0.003	0.000	0.000	0.000	0.000
159	A	359	ARG	1	0.752	0.850	21.569	-0.234	-0.234	0.000	0.000	0.000	0.000
160	A	360	PHE	0	0.074	0.037	15.324	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	361	GLY	0	0.062	0.035	19.821	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	362	LYS	1	0.870	0.924	22.161	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	363	LEU	0	-0.007	0.014	19.308	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	364	LEU	0	0.069	0.025	17.036	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	365	LEU	0	-0.035	-0.007	21.171	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	366	ARG	1	0.868	0.932	23.966	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	367	LEU	0	0.035	0.020	19.432	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	368	PRO	0	0.028	0.019	24.080	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	369	SER	0	-0.041	-0.019	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	370	LEU	0	0.018	0.016	23.843	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	371	ARG	1	0.821	0.911	23.265	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	372	THR	0	-0.117	-0.060	28.024	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	373	VAL	0	-0.001	0.019	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	374	SER	0	0.004	-0.007	32.449	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	375	SER	0	0.074	0.019	31.937	0.004	0.004	0.000	0.000	0.000	0.000
176	A	376	SER	0	0.050	0.025	34.132	0.002	0.002	0.000	0.000	0.000	0.000
177	A	377	VAL	0	-0.028	-0.003	37.440	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	378	ILE	0	0.038	0.024	31.964	0.001	0.001	0.000	0.000	0.000	0.000
179	A	379	GLU	-1	-0.839	-0.932	35.706	0.057	0.057	0.000	0.000	0.000	0.000
180	A	380	GLN	0	-0.014	-0.014	37.774	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	381	LEU	0	-0.067	-0.031	37.652	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	382	PHE	0	-0.037	-0.024	35.808	0.000	0.000	0.000	0.000	0.000	0.000
183	A	383	PHE	0	0.034	0.012	33.142	0.000	0.000	0.000	0.000	0.000	0.000
184	A	384	VAL	0	0.037	0.026	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	385	ARG	1	0.889	0.948	42.438	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	386	LEU	0	-0.030	-0.011	37.554	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	387	VAL	0	0.051	0.041	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	388	GLY	0	-0.008	-0.009	40.624	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	389	LYS	1	0.900	0.951	42.149	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	390	THR	0	-0.078	-0.030	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	391	PRO	0	0.079	0.031	36.706	0.003	0.003	0.000	0.000	0.000	0.000
192	A	392	ILE	0	0.070	0.038	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	393	GLU	-1	-0.900	-0.954	31.425	0.045	0.045	0.000	0.000	0.000	0.000
194	A	394	THR	0	-0.073	-0.051	32.167	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	395	LEU	0	-0.003	-0.008	33.993	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	396	ILE	0	-0.002	0.011	27.377	0.003	0.003	0.000	0.000	0.000	0.000
197	A	397	ARG	1	0.973	0.972	28.914	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	398	ASP	-1	-0.896	-0.943	29.915	0.052	0.052	0.000	0.000	0.000	0.000
199	A	399	MET	0	-0.045	-0.019	29.692	0.005	0.005	0.000	0.000	0.000	0.000
200	A	400	LEU	0	-0.011	0.002	23.200	0.007	0.007	0.000	0.000	0.000	0.000
201	A	401	LEU	0	-0.022	-0.005	26.718	0.006	0.006	0.000	0.000	0.000	0.000
202	A	402	SER	0	-0.089	-0.055	29.029	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	403	GLY	0	-0.043	-0.032	28.848	0.003	0.003	0.000	0.000	0.000	0.000
204	A	404	SER	0	-0.051	-0.028	27.922	0.009	0.009	0.000	0.000	0.000	0.000
205	A	405	SER	0	0.034	0.001	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	406	PHE	0	-0.011	0.031	24.144	0.000	0.000	0.000	0.000	0.000	0.000
207	A	407	ASN	0	-0.040	-0.059	20.927	0.011	0.011	0.000	0.000	0.000	0.000

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