FMO DATABASE

FMODB ID: XM93Z

Calculation Name: 3CJW-A-Xray28

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: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2467105.704087
FMO2-HF: Nuclear repulsion	2384366.433097
FMO2-HF: Total energy	-82739.27099
FMO2-MP2: Total energy	-82978.877519

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.
-1.255	0.908	9.256	-5.652	-5.767	-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	3.499	-0.513	1.360	-0.006	-0.933	-0.934	-0.001
4	A	174	SER	0	0.041	0.023	2.283	0.636	1.582	2.501	-1.898	-1.549	0.007
5	A	175	HIS	0	0.006	0.014	3.308	2.899	2.468	-0.003	0.878	-0.444	0.000
6	A	176	SER	0	-0.035	-0.014	5.647	0.035	0.035	0.000	0.000	0.000	0.000
7	A	177	TYR	0	-0.015	-0.015	2.038	-1.559	-2.235	6.761	-3.582	-2.503	-0.007
8	A	178	LEU	0	0.005	0.013	3.961	-1.342	-0.989	0.003	-0.096	-0.261	0.000
9	A	179	SER	0	0.012	0.014	5.653	-1.068	-1.068	0.000	0.000	0.000	0.000
10	A	180	GLY	0	0.004	-0.003	7.235	-0.386	-0.386	0.000	0.000	0.000	0.000
11	A	181	TYR	0	-0.025	-0.049	6.254	-0.448	-0.448	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.072	0.044	8.195	-0.325	-0.325	0.000	0.000	0.000	0.000
13	A	183	SER	0	-0.027	-0.021	11.157	-0.228	-0.228	0.000	0.000	0.000	0.000
14	A	184	LEU	0	-0.061	-0.037	9.593	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	185	LEU	0	-0.013	0.005	11.568	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	186	LEU	0	-0.007	-0.004	14.060	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	187	ARG	1	0.911	0.957	15.717	-0.434	-0.434	0.000	0.000	0.000	0.000
18	A	188	ALA	0	0.002	0.015	16.587	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	189	GLU	-1	-0.791	-0.904	18.368	0.230	0.230	0.000	0.000	0.000	0.000
20	A	190	PRO	0	0.006	0.022	21.131	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	191	TYR	0	-0.047	-0.059	24.550	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	192	PRO	0	-0.048	-0.005	25.225	0.007	0.007	0.000	0.000	0.000	0.000
23	A	193	THR	0	-0.010	0.006	23.343	0.012	0.012	0.000	0.000	0.000	0.000
24	A	194	NME	0	-0.036	0.018	19.821	0.018	0.018	0.000	0.000	0.000	0.000
25	A	206	ACE	0	0.006	-0.007	42.774	0.001	0.001	0.000	0.000	0.000	0.000
26	A	207	MET	0	-0.013	-0.031	42.737	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	208	GLY	0	-0.013	0.002	42.956	0.002	0.002	0.000	0.000	0.000	0.000
28	A	209	ILE	0	-0.043	-0.011	40.858	0.000	0.000	0.000	0.000	0.000	0.000
29	A	210	GLU	-1	-0.769	-0.870	35.527	0.102	0.102	0.000	0.000	0.000	0.000
30	A	211	ASN	0	0.007	0.006	39.996	0.001	0.001	0.000	0.000	0.000	0.000
31	A	212	ILE	0	0.047	0.009	38.338	0.003	0.003	0.000	0.000	0.000	0.000
32	A	213	CYS	0	-0.005	-0.015	37.898	0.002	0.002	0.000	0.000	0.000	0.000
33	A	214	GLU	-1	-0.895	-0.946	37.502	0.077	0.077	0.000	0.000	0.000	0.000
34	A	215	LEU	0	-0.019	0.016	33.691	0.006	0.006	0.000	0.000	0.000	0.000
35	A	216	ALA	0	-0.027	-0.029	33.517	0.007	0.007	0.000	0.000	0.000	0.000
36	A	217	ALA	0	0.057	0.015	32.755	0.004	0.004	0.000	0.000	0.000	0.000
37	A	218	ARG	1	0.924	0.989	30.487	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	219	MET	0	-0.052	-0.020	28.993	0.013	0.013	0.000	0.000	0.000	0.000
39	A	220	LEU	0	0.001	0.006	27.779	0.009	0.009	0.000	0.000	0.000	0.000
40	A	221	PHE	0	0.019	-0.015	27.658	0.004	0.004	0.000	0.000	0.000	0.000
41	A	222	SER	0	-0.039	-0.019	25.515	0.009	0.009	0.000	0.000	0.000	0.000
42	A	223	ALA	0	0.000	0.003	23.391	0.017	0.017	0.000	0.000	0.000	0.000
43	A	224	VAL	0	0.008	0.003	22.610	0.010	0.010	0.000	0.000	0.000	0.000
44	A	225	GLU	-1	-0.809	-0.904	23.118	0.157	0.157	0.000	0.000	0.000	0.000
45	A	226	TRP	0	0.001	-0.002	16.127	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	227	ALA	0	-0.011	-0.022	18.650	0.028	0.028	0.000	0.000	0.000	0.000
47	A	228	ARG	1	0.776	0.882	18.472	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	229	ASN	0	-0.016	-0.017	18.484	0.004	0.004	0.000	0.000	0.000	0.000
49	A	230	ILE	0	-0.091	-0.011	13.916	0.054	0.054	0.000	0.000	0.000	0.000
50	A	231	PRO	0	-0.004	-0.011	10.194	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	232	PHE	0	0.017	0.004	6.557	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	233	PHE	0	0.023	-0.001	12.535	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	234	PRO	0	0.012	0.011	15.531	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	235	ASP	-1	-0.990	-0.998	14.979	0.017	0.017	0.000	0.000	0.000	0.000
55	A	236	LEU	0	-0.009	0.026	15.306	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	237	GLN	0	0.048	0.014	18.149	0.015	0.015	0.000	0.000	0.000	0.000
57	A	238	ILE	0	0.048	0.019	21.752	0.006	0.006	0.000	0.000	0.000	0.000
58	A	239	THR	0	0.006	-0.014	24.074	0.006	0.006	0.000	0.000	0.000	0.000
59	A	240	ASP	-1	-0.754	-0.852	20.656	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	241	GLN	0	-0.040	-0.013	19.927	0.017	0.017	0.000	0.000	0.000	0.000
61	A	242	VAL	0	-0.031	-0.027	22.067	0.007	0.007	0.000	0.000	0.000	0.000
62	A	243	ALA	0	0.013	0.022	24.271	0.003	0.003	0.000	0.000	0.000	0.000
63	A	244	LEU	0	0.001	-0.001	18.613	0.001	0.001	0.000	0.000	0.000	0.000
64	A	245	LEU	0	0.007	0.014	22.530	0.006	0.006	0.000	0.000	0.000	0.000
65	A	246	ARG	1	0.832	0.908	24.548	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	247	LEU	0	-0.040	0.012	24.372	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	248	THR	0	0.019	-0.018	21.992	0.005	0.005	0.000	0.000	0.000	0.000
68	A	249	TRP	0	0.001	0.013	25.103	0.013	0.013	0.000	0.000	0.000	0.000
69	A	250	SER	0	-0.006	-0.010	26.854	0.009	0.009	0.000	0.000	0.000	0.000
70	A	251	GLU	-1	-0.821	-0.918	24.122	0.101	0.101	0.000	0.000	0.000	0.000
71	A	252	LEU	0	0.025	0.007	20.690	0.012	0.012	0.000	0.000	0.000	0.000
72	A	253	PHE	0	-0.027	0.000	24.501	0.008	0.008	0.000	0.000	0.000	0.000
73	A	254	VAL	0	0.001	-0.005	27.930	0.002	0.002	0.000	0.000	0.000	0.000
74	A	255	LEU	0	0.004	0.007	21.525	0.003	0.003	0.000	0.000	0.000	0.000
75	A	256	ASN	0	0.041	0.018	24.232	0.023	0.023	0.000	0.000	0.000	0.000
76	A	257	ALA	0	-0.003	-0.006	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	258	ALA	0	-0.063	-0.040	27.305	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	259	GLN	0	0.008	0.004	22.042	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	260	CYS	0	-0.035	-0.010	26.878	0.003	0.003	0.000	0.000	0.000	0.000
80	A	261	SER	0	-0.078	-0.052	29.653	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	262	MET	0	-0.030	0.007	32.379	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	263	PRO	0	0.001	-0.014	34.286	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	264	LEU	0	0.026	0.009	35.969	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	265	HIS	0	0.028	-0.008	38.441	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	266	VAL	0	-0.067	-0.032	40.210	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	267	ALA	0	0.062	0.048	43.067	0.000	0.000	0.000	0.000	0.000	0.000
87	A	268	PRO	0	-0.093	-0.051	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	269	NME	0	0.047	0.067	45.976	0.002	0.002	0.000	0.000	0.000	0.000
89	A	285	ACE	0	-0.001	-0.007	47.216	0.000	0.000	0.000	0.000	0.000	0.000
90	A	286	VAL	0	0.022	-0.024	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	287	ALA	0	-0.042	-0.014	44.674	0.001	0.001	0.000	0.000	0.000	0.000
92	A	288	PHE	0	0.033	-0.016	44.270	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	289	MET	0	-0.016	-0.005	43.141	0.000	0.000	0.000	0.000	0.000	0.000
94	A	290	ASP	-1	-0.780	-0.859	42.966	0.048	0.048	0.000	0.000	0.000	0.000
95	A	291	HIS	0	0.026	0.001	40.758	0.003	0.003	0.000	0.000	0.000	0.000
96	A	292	ILE	0	-0.020	-0.005	39.469	0.003	0.003	0.000	0.000	0.000	0.000
97	A	293	ARG	1	0.939	0.956	39.351	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	294	ILE	0	-0.080	-0.081	37.038	0.002	0.002	0.000	0.000	0.000	0.000
99	A	295	PHE	0	0.029	0.026	32.091	0.004	0.004	0.000	0.000	0.000	0.000
100	A	296	GLN	0	-0.032	0.007	33.867	0.005	0.005	0.000	0.000	0.000	0.000
101	A	297	GLU	-1	-0.759	-0.853	33.522	0.078	0.078	0.000	0.000	0.000	0.000
102	A	298	GLN	0	-0.019	-0.028	30.009	0.011	0.011	0.000	0.000	0.000	0.000
103	A	299	VAL	0	0.036	0.020	30.149	0.010	0.010	0.000	0.000	0.000	0.000
104	A	300	GLU	-1	-0.939	-0.984	30.990	0.088	0.088	0.000	0.000	0.000	0.000
105	A	301	LYS	1	0.834	0.903	30.242	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	302	LEU	0	-0.007	0.013	24.674	0.006	0.006	0.000	0.000	0.000	0.000
107	A	303	LYS	1	0.899	0.969	27.695	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	304	ALA	0	-0.021	-0.001	29.945	0.003	0.003	0.000	0.000	0.000	0.000
109	A	305	LEU	0	-0.049	-0.019	25.015	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	306	HIS	0	-0.010	-0.008	26.400	0.015	0.015	0.000	0.000	0.000	0.000
111	A	307	VAL	0	-0.057	-0.014	21.797	0.013	0.013	0.000	0.000	0.000	0.000
112	A	308	ASP	-1	-0.710	-0.790	19.876	0.345	0.345	0.000	0.000	0.000	0.000
113	A	309	SER	0	0.015	-0.011	20.825	0.010	0.010	0.000	0.000	0.000	0.000
114	A	310	ALA	0	0.064	0.030	15.685	0.014	0.014	0.000	0.000	0.000	0.000
115	A	311	GLU	-1	-0.749	-0.844	16.292	0.317	0.317	0.000	0.000	0.000	0.000
116	A	312	TYR	0	0.043	0.001	18.185	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	313	SER	0	0.047	0.030	16.147	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	314	CYS	0	-0.050	-0.025	13.353	0.046	0.046	0.000	0.000	0.000	0.000
119	A	315	LEU	0	-0.020	-0.014	14.965	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	316	LYS	1	0.773	0.857	18.020	-0.279	-0.279	0.000	0.000	0.000	0.000
121	A	317	ALA	0	0.022	0.019	13.381	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	318	ILE	0	-0.036	-0.023	14.402	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	319	VAL	0	-0.032	0.005	15.989	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	320	LEU	0	-0.023	-0.014	17.058	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	321	PHE	0	-0.041	-0.021	12.507	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	322	THR	0	0.039	0.021	16.600	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	323	SER	0	0.028	-0.027	19.302	0.004	0.004	0.000	0.000	0.000	0.000
128	A	324	ASP	-1	-0.848	-0.913	20.605	0.022	0.022	0.000	0.000	0.000	0.000
129	A	325	ALA	0	-0.097	-0.028	23.078	0.000	0.000	0.000	0.000	0.000	0.000
130	A	326	CYS	0	-0.018	-0.019	24.861	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	327	GLY	0	-0.009	-0.016	27.011	0.005	0.005	0.000	0.000	0.000	0.000
132	A	328	LEU	0	-0.021	0.004	20.376	0.001	0.001	0.000	0.000	0.000	0.000
133	A	329	SER	0	-0.131	-0.088	21.703	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	330	ASP	-1	-0.882	-0.953	17.498	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	331	VAL	0	0.046	0.022	18.048	0.003	0.003	0.000	0.000	0.000	0.000
136	A	332	ALA	0	0.025	0.026	16.302	0.004	0.004	0.000	0.000	0.000	0.000
137	A	333	HIS	0	0.039	0.021	11.248	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	334	VAL	0	0.005	-0.001	13.023	0.013	0.013	0.000	0.000	0.000	0.000
139	A	335	GLU	-1	-0.839	-0.914	14.231	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	336	SER	0	-0.001	-0.003	10.000	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	337	LEU	0	-0.082	-0.030	9.296	0.006	0.006	0.000	0.000	0.000	0.000
142	A	338	GLN	0	-0.039	-0.018	10.718	0.087	0.087	0.000	0.000	0.000	0.000
143	A	339	GLU	-1	-0.945	-0.962	9.539	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	340	LYS	1	0.904	0.938	3.551	0.652	0.750	0.000	-0.021	-0.076	0.000
145	A	341	SER	0	-0.035	-0.010	7.936	0.312	0.312	0.000	0.000	0.000	0.000
146	A	342	GLN	0	0.029	0.022	10.580	0.111	0.111	0.000	0.000	0.000	0.000
147	A	343	CYS	0	0.022	0.021	7.941	0.134	0.134	0.000	0.000	0.000	0.000
148	A	344	ALA	0	0.014	-0.012	8.001	0.135	0.135	0.000	0.000	0.000	0.000
149	A	345	LEU	0	0.017	0.013	9.342	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	346	GLU	-1	-0.789	-0.869	12.507	0.293	0.293	0.000	0.000	0.000	0.000
151	A	347	GLU	-1	-0.876	-0.951	8.373	1.113	1.113	0.000	0.000	0.000	0.000
152	A	348	TYR	0	-0.067	-0.052	12.096	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	349	VAL	0	0.011	0.008	13.986	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	350	ARG	1	0.762	0.869	11.477	-0.443	-0.443	0.000	0.000	0.000	0.000
155	A	351	SER	0	-0.085	-0.060	14.374	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	352	GLN	0	-0.030	-0.019	16.811	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	353	TYR	0	-0.091	-0.077	19.184	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	354	PRO	0	0.031	0.036	20.948	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	355	ASN	0	-0.062	-0.045	21.927	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	356	GLN	0	0.003	-0.004	23.888	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	357	PRO	0	0.064	0.036	22.469	0.013	0.013	0.000	0.000	0.000	0.000
162	A	358	THR	0	-0.030	-0.029	22.467	0.003	0.003	0.000	0.000	0.000	0.000
163	A	359	ARG	1	0.752	0.850	21.559	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	360	PHE	0	0.074	0.037	15.319	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	361	GLY	0	0.062	0.035	19.814	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	362	LYS	1	0.870	0.924	22.157	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	363	LEU	0	-0.008	0.013	19.298	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	364	LEU	0	0.069	0.025	17.032	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	365	LEU	0	-0.035	-0.007	21.167	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	366	ARG	1	0.868	0.932	23.959	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	367	LEU	0	0.036	0.021	19.427	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	368	PRO	0	0.029	0.019	24.076	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	369	SER	0	-0.041	-0.019	26.995	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	370	LEU	0	0.018	0.016	23.837	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	371	ARG	1	0.821	0.911	23.266	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	372	THR	0	-0.117	-0.060	28.021	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	373	VAL	0	-0.001	0.019	29.950	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	374	SER	0	0.005	-0.007	32.445	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	375	SER	0	0.074	0.019	31.934	0.004	0.004	0.000	0.000	0.000	0.000
180	A	376	SER	0	0.051	0.025	34.127	0.002	0.002	0.000	0.000	0.000	0.000
181	A	377	VAL	0	-0.028	-0.003	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	378	ILE	0	0.038	0.024	31.957	0.001	0.001	0.000	0.000	0.000	0.000
183	A	379	GLU	-1	-0.839	-0.932	35.701	0.056	0.056	0.000	0.000	0.000	0.000
184	A	380	GLN	0	-0.014	-0.014	37.767	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	381	LEU	0	-0.067	-0.031	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	382	PHE	0	-0.038	-0.025	35.798	0.000	0.000	0.000	0.000	0.000	0.000
187	A	383	PHE	0	0.034	0.012	33.133	0.000	0.000	0.000	0.000	0.000	0.000
188	A	384	VAL	0	0.037	0.026	38.890	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	385	ARG	1	0.889	0.947	42.429	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	386	LEU	0	-0.030	-0.011	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	387	VAL	0	0.052	0.041	37.170	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	388	GLY	0	-0.008	-0.009	40.617	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	389	LYS	1	0.900	0.951	42.142	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	390	THR	0	-0.078	-0.030	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	391	PRO	0	0.079	0.031	36.702	0.003	0.003	0.000	0.000	0.000	0.000
196	A	392	ILE	0	0.070	0.038	31.614	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	393	GLU	-1	-0.900	-0.954	31.421	0.044	0.044	0.000	0.000	0.000	0.000
198	A	394	THR	0	-0.073	-0.051	32.163	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	395	LEU	0	-0.003	-0.008	33.988	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	396	ILE	0	-0.002	0.011	27.373	0.003	0.003	0.000	0.000	0.000	0.000
201	A	397	ARG	1	0.973	0.972	28.911	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	398	ASP	-1	-0.897	-0.943	29.910	0.051	0.051	0.000	0.000	0.000	0.000
203	A	399	MET	0	-0.045	-0.019	29.685	0.005	0.005	0.000	0.000	0.000	0.000
204	A	400	LEU	0	-0.010	0.002	23.195	0.007	0.007	0.000	0.000	0.000	0.000
205	A	401	LEU	0	-0.022	-0.005	26.712	0.006	0.006	0.000	0.000	0.000	0.000
206	A	402	SER	0	-0.090	-0.056	29.023	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	403	GLY	0	-0.043	-0.032	28.839	0.003	0.003	0.000	0.000	0.000	0.000
208	A	404	SER	0	-0.051	-0.028	27.911	0.009	0.009	0.000	0.000	0.000	0.000
209	A	405	SER	0	0.030	0.000	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	406	PHE	0	-0.007	0.029	24.146	0.000	0.000	0.000	0.000	0.000	0.000
211	A	407	ASN	0	-0.080	-0.053	21.638	0.016	0.016	0.000	0.000	0.000	0.000
212	A	0	NME	0	0.108	0.087	20.595	-0.009	-0.009	0.000	0.000	0.000	0.000

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