FMO DATABASE

FMODB ID: 2NKMR

Calculation Name: 3MC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YUR6

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2785599.968084
FMO2-HF: Nuclear repulsion	2687432.229994
FMO2-HF: Total energy	-98167.73809
FMO2-MP2: Total energy	-98461.670168

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:217:THR)

Summations of interaction energy for fragment #1(A:217:THR)

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.
-0.158	2.335	-0.015	-1.377	-1.101	0.005

Interaction energy analysis for fragmet #1(A:217:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.012

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	219	PRO	0	-0.005	-0.003	3.887	0.842	3.335	-0.015	-1.377	-1.101	0.005
4	A	220	ARG	1	0.861	0.922	6.312	-1.386	-1.386	0.000	0.000	0.000	0.000
5	A	221	VAL	0	-0.002	-0.003	7.912	-0.242	-0.242	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.019	-0.008	11.652	0.070	0.070	0.000	0.000	0.000	0.000
7	A	223	VAL	0	0.000	0.007	14.932	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	224	SER	0	-0.039	-0.007	17.698	0.011	0.011	0.000	0.000	0.000	0.000
9	A	225	GLU	-1	-0.797	-0.891	21.077	0.010	0.010	0.000	0.000	0.000	0.000
10	A	226	VAL	0	-0.013	-0.019	21.027	0.006	0.006	0.000	0.000	0.000	0.000
11	A	227	LEU	0	-0.022	0.007	23.567	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	228	VAL	0	0.025	0.013	24.885	0.003	0.003	0.000	0.000	0.000	0.000
13	A	229	ARG	1	0.835	0.915	26.011	0.021	0.021	0.000	0.000	0.000	0.000
14	A	230	PRO	0	0.023	0.022	28.722	0.001	0.001	0.000	0.000	0.000	0.000
15	A	231	GLN	0	0.000	0.009	26.998	0.000	0.000	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.054	-0.044	30.454	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	233	GLY	0	0.016	0.012	34.283	0.005	0.005	0.000	0.000	0.000	0.000
18	A	234	GLN	0	-0.029	-0.027	36.160	0.001	0.001	0.000	0.000	0.000	0.000
19	A	235	LEU	0	0.016	0.012	30.619	0.000	0.000	0.000	0.000	0.000	0.000
20	A	236	THR	0	-0.031	-0.033	34.836	0.000	0.000	0.000	0.000	0.000	0.000
21	A	237	PRO	0	0.085	0.031	35.037	0.003	0.003	0.000	0.000	0.000	0.000
22	A	238	GLU	-1	-0.824	-0.877	34.633	0.041	0.041	0.000	0.000	0.000	0.000
23	A	239	LEU	0	-0.002	-0.005	32.713	0.006	0.006	0.000	0.000	0.000	0.000
24	A	240	GLU	-1	-0.845	-0.915	30.279	0.042	0.042	0.000	0.000	0.000	0.000
25	A	241	THR	0	-0.046	-0.039	29.694	0.008	0.008	0.000	0.000	0.000	0.000
26	A	242	GLN	0	-0.014	-0.005	29.869	0.017	0.017	0.000	0.000	0.000	0.000
27	A	243	VAL	0	-0.013	0.006	24.694	0.010	0.010	0.000	0.000	0.000	0.000
28	A	244	TYR	0	-0.059	-0.070	25.304	0.018	0.018	0.000	0.000	0.000	0.000
29	A	245	ASN	0	-0.075	-0.031	26.332	0.012	0.012	0.000	0.000	0.000	0.000
30	A	246	VAL	0	-0.071	-0.027	23.465	0.012	0.012	0.000	0.000	0.000	0.000
31	A	247	ILE	0	-0.058	-0.004	20.709	0.022	0.022	0.000	0.000	0.000	0.000
32	A	248	ARG	1	0.873	0.917	16.524	-0.348	-0.348	0.000	0.000	0.000	0.000
33	A	249	THR	0	-0.072	-0.060	17.048	0.034	0.034	0.000	0.000	0.000	0.000
34	A	250	GLN	0	0.018	0.003	18.378	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	251	PRO	0	0.028	0.012	19.423	0.017	0.017	0.000	0.000	0.000	0.000
36	A	252	GLY	0	0.007	0.020	19.978	0.008	0.008	0.000	0.000	0.000	0.000
37	A	253	ARG	1	0.861	0.935	16.645	-0.195	-0.195	0.000	0.000	0.000	0.000
38	A	254	THR	0	0.020	0.014	11.509	0.037	0.037	0.000	0.000	0.000	0.000
39	A	255	THR	0	0.031	0.011	12.379	0.078	0.078	0.000	0.000	0.000	0.000
40	A	256	THR	0	0.015	-0.002	7.030	0.131	0.131	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.955	0.981	8.688	0.266	0.266	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.022	-0.041	6.908	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	259	GLN	0	0.049	0.045	9.687	0.144	0.144	0.000	0.000	0.000	0.000
44	A	260	LEU	0	0.008	0.008	12.298	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	261	GLN	0	0.006	0.001	12.500	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	262	GLU	-1	-0.886	-0.936	12.813	0.536	0.536	0.000	0.000	0.000	0.000
47	A	263	ASP	-1	-0.701	-0.830	15.693	0.206	0.206	0.000	0.000	0.000	0.000
48	A	264	ILE	0	-0.014	-0.011	16.917	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	265	ASN	0	-0.037	-0.030	16.895	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	266	ALA	0	-0.017	0.002	19.856	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	267	ILE	0	0.030	0.017	21.746	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	268	PHE	0	0.003	0.010	21.978	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	269	GLY	0	-0.056	-0.023	23.985	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	270	THR	0	-0.050	-0.043	25.530	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	271	GLY	0	-0.017	0.002	28.422	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	272	PHE	0	0.016	0.002	30.285	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	273	PHE	0	-0.020	-0.013	27.766	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	274	SER	0	0.000	0.003	29.036	0.001	0.001	0.000	0.000	0.000	0.000
59	A	275	ASN	0	-0.078	-0.069	25.056	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	276	VAL	0	-0.008	0.013	22.055	0.006	0.006	0.000	0.000	0.000	0.000
61	A	277	GLN	0	0.000	0.009	20.958	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	278	ALA	0	0.022	0.007	17.801	0.021	0.021	0.000	0.000	0.000	0.000
63	A	279	SER	0	-0.020	-0.004	19.075	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	280	PRO	0	-0.027	-0.009	15.896	0.021	0.021	0.000	0.000	0.000	0.000
65	A	281	GLU	-1	-0.744	-0.868	18.833	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	282	ASP	-1	-0.918	-0.951	16.374	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	283	THR	0	-0.034	-0.035	19.413	0.003	0.003	0.000	0.000	0.000	0.000
68	A	284	PRO	0	-0.003	-0.024	20.363	0.001	0.001	0.000	0.000	0.000	0.000
69	A	285	LEU	0	-0.022	0.004	21.415	0.002	0.002	0.000	0.000	0.000	0.000
70	A	286	GLY	0	0.011	0.015	17.553	0.027	0.027	0.000	0.000	0.000	0.000
71	A	287	VAL	0	-0.001	0.012	15.844	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	288	ARG	1	0.776	0.863	18.489	0.051	0.051	0.000	0.000	0.000	0.000
73	A	289	VAL	0	-0.023	-0.027	17.458	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	290	SER	0	0.003	0.001	20.448	0.018	0.018	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.015	-0.001	18.840	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	292	ILE	0	-0.036	-0.018	23.261	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	293	VAL	0	0.015	0.006	25.134	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	294	GLN	0	0.060	0.052	27.523	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	295	PRO	0	0.037	0.006	30.475	0.005	0.005	0.000	0.000	0.000	0.000
80	A	296	ASN	0	-0.021	-0.005	32.112	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	297	PRO	0	0.038	0.014	34.447	0.001	0.001	0.000	0.000	0.000	0.000
82	A	298	VAL	0	-0.025	-0.012	38.161	0.004	0.004	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.016	0.004	40.695	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	300	SER	0	-0.069	-0.056	42.127	0.001	0.001	0.000	0.000	0.000	0.000
85	A	301	LYS	1	0.816	0.877	44.869	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	302	VAL	0	0.030	0.021	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	303	GLU	-1	-0.921	-0.946	43.727	0.007	0.007	0.000	0.000	0.000	0.000
88	A	304	ILE	0	0.008	0.000	43.711	0.001	0.001	0.000	0.000	0.000	0.000
89	A	305	GLN	0	0.000	0.004	43.478	0.000	0.000	0.000	0.000	0.000	0.000
90	A	306	ALA	0	0.030	0.016	44.323	0.001	0.001	0.000	0.000	0.000	0.000
91	A	307	ASN	0	-0.029	-0.022	45.751	0.000	0.000	0.000	0.000	0.000	0.000
92	A	308	PRO	0	0.005	0.037	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	309	GLY	0	-0.001	-0.008	43.585	0.001	0.001	0.000	0.000	0.000	0.000
94	A	310	THR	0	-0.060	-0.060	46.079	0.000	0.000	0.000	0.000	0.000	0.000
95	A	311	ASN	0	-0.004	-0.011	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	312	VAL	0	-0.007	0.011	50.618	0.000	0.000	0.000	0.000	0.000	0.000
97	A	313	PRO	0	0.005	0.011	51.003	0.000	0.000	0.000	0.000	0.000	0.000
98	A	314	SER	0	0.002	-0.035	49.741	0.001	0.001	0.000	0.000	0.000	0.000
99	A	315	VAL	0	-0.073	-0.031	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	316	LEU	0	0.003	0.003	48.701	0.001	0.001	0.000	0.000	0.000	0.000
101	A	317	PRO	0	0.006	0.013	52.467	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	318	GLN	0	0.052	0.020	51.924	0.001	0.001	0.000	0.000	0.000	0.000
103	A	319	ALA	0	-0.013	-0.002	51.613	0.000	0.000	0.000	0.000	0.000	0.000
104	A	320	THR	0	0.020	-0.009	48.380	0.001	0.001	0.000	0.000	0.000	0.000
105	A	321	ALA	0	0.028	0.020	46.951	0.002	0.002	0.000	0.000	0.000	0.000
106	A	322	ASP	-1	-0.725	-0.834	47.420	0.019	0.019	0.000	0.000	0.000	0.000
107	A	323	GLU	-1	-0.932	-0.945	49.649	0.026	0.026	0.000	0.000	0.000	0.000
108	A	324	ILE	0	-0.021	0.018	44.398	0.001	0.001	0.000	0.000	0.000	0.000
109	A	325	PHE	0	0.027	0.007	40.680	0.001	0.001	0.000	0.000	0.000	0.000
110	A	326	ARG	1	0.889	0.938	45.242	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	327	ALA	0	-0.009	0.002	45.870	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	328	GLN	0	-0.023	-0.028	40.497	0.000	0.000	0.000	0.000	0.000	0.000
113	A	329	TYR	0	-0.023	-0.027	42.985	0.000	0.000	0.000	0.000	0.000	0.000
114	A	330	GLY	0	-0.010	-0.002	45.354	0.001	0.001	0.000	0.000	0.000	0.000
115	A	331	LYS	1	0.849	0.923	41.336	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.016	0.005	34.575	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	333	LEU	0	0.024	0.008	36.154	0.004	0.004	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.012	0.015	33.715	0.002	0.002	0.000	0.000	0.000	0.000
119	A	335	LEU	0	0.004	-0.020	30.316	0.001	0.001	0.000	0.000	0.000	0.000
120	A	336	ARG	1	0.912	0.955	26.702	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	337	ASP	-1	-0.832	-0.907	33.691	0.055	0.055	0.000	0.000	0.000	0.000
122	A	338	LEU	0	-0.005	0.010	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	339	GLN	0	0.025	-0.001	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	340	GLU	-1	-0.795	-0.869	36.213	0.068	0.068	0.000	0.000	0.000	0.000
125	A	341	GLY	0	0.054	0.023	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	342	ILE	0	0.003	-0.004	36.784	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	343	LYS	1	0.792	0.894	37.745	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	344	GLU	-1	-0.935	-0.967	40.334	0.042	0.042	0.000	0.000	0.000	0.000
129	A	345	LEU	0	-0.024	-0.015	42.690	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	346	THR	0	-0.025	-0.036	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	347	LYS	1	0.847	0.914	43.474	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	348	ARG	1	0.837	0.904	45.672	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	349	TYR	0	-0.022	-0.037	45.472	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	350	GLN	0	-0.014	-0.013	42.100	0.000	0.000	0.000	0.000	0.000	0.000
135	A	351	ASP	-1	-0.841	-0.896	47.827	0.040	0.040	0.000	0.000	0.000	0.000
136	A	352	GLN	0	-0.016	-0.011	50.803	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	353	GLY	0	0.028	0.028	51.212	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	354	TYR	0	-0.005	0.015	49.138	0.000	0.000	0.000	0.000	0.000	0.000
139	A	355	VAL	0	-0.042	-0.051	46.394	0.001	0.001	0.000	0.000	0.000	0.000
140	A	356	LEU	0	-0.010	0.006	43.936	0.002	0.002	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.033	0.006	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	358	ASN	0	-0.013	-0.013	36.810	0.006	0.006	0.000	0.000	0.000	0.000
143	A	359	VAL	0	0.012	0.009	36.761	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	360	VAL	0	-0.037	-0.016	36.512	0.002	0.002	0.000	0.000	0.000	0.000
145	A	361	GLY	0	0.007	0.000	32.934	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	362	ALA	0	-0.005	-0.003	30.871	0.005	0.005	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.006	-0.009	32.932	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	364	GLN	0	-0.013	0.012	34.715	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	365	VAL	0	-0.003	-0.008	35.268	0.003	0.003	0.000	0.000	0.000	0.000
150	A	366	SER	0	-0.008	-0.012	37.221	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	367	GLU	-1	-0.903	-0.959	39.031	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	368	ASN	0	-0.026	-0.015	40.525	0.001	0.001	0.000	0.000	0.000	0.000
153	A	369	GLY	0	0.047	0.042	41.089	0.002	0.002	0.000	0.000	0.000	0.000
154	A	370	VAL	0	-0.044	-0.002	42.125	0.003	0.003	0.000	0.000	0.000	0.000
155	A	371	VAL	0	0.010	-0.002	38.352	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	372	THR	0	-0.017	-0.018	40.349	0.001	0.001	0.000	0.000	0.000	0.000
157	A	373	LEU	0	-0.033	-0.025	38.679	0.000	0.000	0.000	0.000	0.000	0.000
158	A	374	GLN	0	0.032	0.014	38.651	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	375	VAL	0	-0.002	-0.005	40.074	0.003	0.003	0.000	0.000	0.000	0.000
160	A	376	ALA	0	0.020	0.026	41.702	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	377	GLU	-1	-0.714	-0.829	43.406	0.023	0.023	0.000	0.000	0.000	0.000
162	A	378	GLY	0	0.049	0.022	45.784	0.002	0.002	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.033	-0.011	46.688	0.000	0.000	0.000	0.000	0.000	0.000
164	A	380	VAL	0	0.015	0.010	48.010	0.001	0.001	0.000	0.000	0.000	0.000
165	A	381	GLU	-1	-0.810	-0.872	46.611	0.011	0.011	0.000	0.000	0.000	0.000
166	A	382	ASN	0	-0.027	-0.033	50.100	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	383	ILE	0	-0.006	0.001	52.245	0.002	0.002	0.000	0.000	0.000	0.000
168	A	384	SER	0	-0.047	-0.010	53.528	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	385	VAL	0	0.003	0.002	56.069	0.001	0.001	0.000	0.000	0.000	0.000
170	A	386	ARG	1	0.851	0.922	52.356	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	387	PHE	0	0.027	0.016	56.715	0.001	0.001	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.791	0.882	51.326	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	389	ASN	0	0.034	0.017	57.487	0.000	0.000	0.000	0.000	0.000	0.000
174	A	390	LYS	1	0.840	0.896	58.302	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	391	GLU	-1	-0.890	-0.944	56.484	0.029	0.029	0.000	0.000	0.000	0.000
176	A	392	GLY	0	0.012	0.021	53.805	0.002	0.002	0.000	0.000	0.000	0.000
177	A	393	GLN	0	-0.033	-0.017	51.716	0.000	0.000	0.000	0.000	0.000	0.000
178	A	394	ASP	-1	-0.771	-0.888	52.420	0.026	0.026	0.000	0.000	0.000	0.000
179	A	395	VAL	0	-0.027	-0.010	54.164	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	396	ASN	0	0.016	0.002	56.749	0.001	0.001	0.000	0.000	0.000	0.000
181	A	397	GLU	-1	-0.864	-0.944	58.116	0.027	0.027	0.000	0.000	0.000	0.000
182	A	398	GLN	0	-0.105	-0.036	59.522	0.000	0.000	0.000	0.000	0.000	0.000
183	A	399	GLY	0	0.004	0.000	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	400	GLN	0	-0.034	-0.009	57.699	0.000	0.000	0.000	0.000	0.000	0.000
185	A	401	PRO	0	0.001	0.002	56.909	0.001	0.001	0.000	0.000	0.000	0.000
186	A	402	ILE	0	-0.029	-0.010	58.154	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	403	ARG	1	0.901	0.938	59.224	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	404	GLY	0	0.034	0.036	61.868	0.000	0.000	0.000	0.000	0.000	0.000
189	A	405	ARG	1	0.850	0.913	64.432	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	406	THR	0	-0.061	-0.049	66.331	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	407	GLN	0	-0.002	-0.015	65.816	0.000	0.000	0.000	0.000	0.000	0.000
192	A	408	ASP	-1	-0.820	-0.921	60.888	0.015	0.015	0.000	0.000	0.000	0.000
193	A	409	TYR	0	-0.001	0.002	63.711	0.000	0.000	0.000	0.000	0.000	0.000
194	A	410	ILE	0	-0.030	-0.021	66.007	0.000	0.000	0.000	0.000	0.000	0.000
195	A	411	ILE	0	0.008	0.016	60.796	0.000	0.000	0.000	0.000	0.000	0.000
196	A	412	THR	0	0.023	-0.018	60.246	0.000	0.000	0.000	0.000	0.000	0.000
197	A	413	ARG	1	0.805	0.899	62.707	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	414	GLU	-1	-0.843	-0.897	64.895	0.015	0.015	0.000	0.000	0.000	0.000
199	A	415	VAL	0	-0.044	-0.005	58.813	0.001	0.001	0.000	0.000	0.000	0.000
200	A	416	GLU	-1	-0.853	-0.928	61.481	0.016	0.016	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.022	0.002	53.668	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	418	LYS	1	0.791	0.869	57.133	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	419	PRO	0	0.035	0.007	53.786	0.001	0.001	0.000	0.000	0.000	0.000
204	A	420	GLY	0	-0.024	-0.001	52.745	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	421	GLN	0	0.007	0.006	53.484	0.001	0.001	0.000	0.000	0.000	0.000
206	A	422	VAL	0	0.002	0.010	49.283	0.000	0.000	0.000	0.000	0.000	0.000
207	A	423	PHE	0	0.023	0.005	49.209	0.000	0.000	0.000	0.000	0.000	0.000
208	A	424	ASN	0	-0.017	-0.041	50.614	0.002	0.002	0.000	0.000	0.000	0.000
209	A	425	ARG	1	0.981	0.997	48.880	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	426	ASN	0	-0.006	0.005	52.897	0.001	0.001	0.000	0.000	0.000	0.000
211	A	427	THR	0	0.021	0.009	56.074	0.000	0.000	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.041	0.022	53.978	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	429	GLN	0	0.005	-0.007	54.017	0.001	0.001	0.000	0.000	0.000	0.000
214	A	430	LYS	1	0.881	0.948	57.790	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	431	ASP	-1	-0.746	-0.864	59.126	0.019	0.019	0.000	0.000	0.000	0.000
216	A	432	LEU	0	-0.025	-0.006	55.662	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	433	GLN	0	0.020	0.009	60.326	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	434	ARG	1	0.760	0.874	63.285	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	435	VAL	0	0.027	0.014	61.638	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	436	PHE	0	-0.034	-0.007	63.175	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	437	GLY	0	-0.001	-0.001	65.099	0.000	0.000	0.000	0.000	0.000	0.000
222	A	438	THR	0	-0.051	-0.034	67.335	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	439	GLY	0	0.008	0.010	68.967	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	440	LEU	0	-0.023	-0.022	68.220	0.000	0.000	0.000	0.000	0.000	0.000
225	A	441	PHE	0	-0.017	-0.024	63.715	0.000	0.000	0.000	0.000	0.000	0.000
226	A	442	GLU	-1	-0.807	-0.900	63.633	0.024	0.024	0.000	0.000	0.000	0.000
227	A	443	ASP	-1	-0.843	-0.919	57.613	0.030	0.030	0.000	0.000	0.000	0.000
228	A	444	VAL	0	-0.040	-0.022	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	445	ASN	0	-0.046	-0.026	53.656	0.001	0.001	0.000	0.000	0.000	0.000
230	A	446	VAL	0	-0.006	-0.013	51.836	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	447	SER	0	0.013	0.021	48.445	0.002	0.002	0.000	0.000	0.000	0.000
232	A	448	LEU	0	-0.056	-0.033	46.354	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	449	ASP	-1	-0.872	-0.928	44.496	0.032	0.032	0.000	0.000	0.000	0.000
234	A	450	PRO	0	-0.005	-0.008	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	451	GLY	0	-0.005	0.007	42.881	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	452	THR	0	-0.057	-0.068	42.676	0.000	0.000	0.000	0.000	0.000	0.000
237	A	453	ASP	-1	-0.851	-0.884	42.563	0.008	0.008	0.000	0.000	0.000	0.000
238	A	454	PRO	0	-0.004	-0.021	38.162	0.002	0.002	0.000	0.000	0.000	0.000
239	A	455	THR	0	-0.077	-0.047	40.094	0.003	0.003	0.000	0.000	0.000	0.000
240	A	456	LYS	1	0.814	0.909	41.758	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	457	VAL	0	-0.010	-0.001	43.987	0.002	0.002	0.000	0.000	0.000	0.000
242	A	458	ASN	0	-0.018	-0.008	46.277	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	459	VAL	0	0.016	-0.001	48.494	0.002	0.002	0.000	0.000	0.000	0.000
244	A	460	VAL	0	0.014	0.012	50.437	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	461	VAL	0	0.015	0.001	52.902	0.002	0.002	0.000	0.000	0.000	0.000
246	A	462	ASN	0	0.006	0.003	51.768	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	463	VAL	0	-0.010	-0.004	56.030	0.000	0.000	0.000	0.000	0.000	0.000
248	A	464	VAL	0	0.024	0.030	59.099	0.000	0.000	0.000	0.000	0.000	0.000
249	A	465	GLU	-1	-0.757	-0.864	61.576	0.017	0.017	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.782	0.898	65.251	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	467	SER	0	0.042	0.020	67.603	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	468	LEU	0	0.001	-0.011	69.309	0.000	0.000	0.000	0.000	0.000	0.000
253	A	469	GLU	-1	-0.888	-0.947	70.629	0.019	0.019	0.000	0.000	0.000	0.000
254	A	470	HIS	0	0.039	0.033	66.314	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	471	HIS	0	-0.064	-0.035	70.694	0.000	0.000	0.000	0.000	0.000	0.000
256	A	472	HIS	0	-0.036	0.002	73.686	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	473	HIS	0	-0.045	-0.011	69.396	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:THR)