FMO DATABASE

FMODB ID: L7JK9

Calculation Name: 3U4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U4T

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3267591.141252
FMO2-HF: Nuclear repulsion	3163480.74947
FMO2-HF: Total energy	-104110.391783
FMO2-MP2: Total energy	-104419.163642

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:230:VAL)

Summations of interaction energy for fragment #1(A:230:VAL)

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.
-4.653	-1.335	0.334	-1.204	-2.447	0.003

Interaction energy analysis for fragmet #1(A:230:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.001

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	232	PHE	0	0.024	0.011	3.398	-2.677	-0.971	0.010	-0.674	-1.041	0.002
4	A	233	ARG	1	0.967	0.975	2.706	-0.531	0.693	0.325	-0.404	-1.145	0.001
5	A	234	TYR	0	0.031	0.027	4.236	0.056	0.444	-0.001	-0.126	-0.261	0.000
6	A	235	ALA	0	0.053	0.020	6.175	0.231	0.231	0.000	0.000	0.000	0.000
7	A	236	ASP	-1	-0.841	-0.896	7.577	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	237	PHE	0	-0.014	-0.001	8.047	0.066	0.066	0.000	0.000	0.000	0.000
9	A	238	LEU	0	0.018	0.009	9.832	0.072	0.072	0.000	0.000	0.000	0.000
10	A	239	PHE	0	0.011	-0.008	11.865	0.049	0.049	0.000	0.000	0.000	0.000
11	A	240	LYS	1	0.891	0.945	12.520	0.178	0.178	0.000	0.000	0.000	0.000
12	A	241	ASN	0	-0.065	-0.039	14.066	0.014	0.014	0.000	0.000	0.000	0.000
13	A	242	ASN	0	-0.008	0.005	15.881	0.018	0.018	0.000	0.000	0.000	0.000
14	A	243	ASN	0	0.002	0.012	15.005	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	244	TYR	0	0.025	-0.019	16.078	0.008	0.008	0.000	0.000	0.000	0.000
16	A	245	ALA	0	0.040	0.022	17.326	0.015	0.015	0.000	0.000	0.000	0.000
17	A	246	GLU	-1	-0.821	-0.908	14.300	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	247	ALA	0	0.005	-0.009	12.532	0.016	0.016	0.000	0.000	0.000	0.000
19	A	248	ILE	0	-0.039	-0.017	13.151	0.045	0.045	0.000	0.000	0.000	0.000
20	A	249	GLU	-1	-0.834	-0.896	14.504	0.148	0.148	0.000	0.000	0.000	0.000
21	A	250	VAL	0	-0.057	-0.018	7.784	0.077	0.077	0.000	0.000	0.000	0.000
22	A	251	PHE	0	0.012	-0.021	9.643	0.124	0.124	0.000	0.000	0.000	0.000
23	A	252	ASN	0	0.012	0.006	12.160	0.055	0.055	0.000	0.000	0.000	0.000
24	A	253	LYS	1	0.958	0.986	10.224	-0.412	-0.412	0.000	0.000	0.000	0.000
25	A	254	LEU	0	-0.014	-0.019	6.521	0.090	0.090	0.000	0.000	0.000	0.000
26	A	255	GLU	-1	-0.761	-0.838	10.602	0.219	0.219	0.000	0.000	0.000	0.000
27	A	256	ALA	0	-0.011	-0.002	13.964	0.000	0.000	0.000	0.000	0.000	0.000
28	A	257	LYS	1	0.740	0.850	7.326	-1.582	-1.582	0.000	0.000	0.000	0.000
29	A	258	LYS	1	0.911	0.963	12.618	-0.265	-0.265	0.000	0.000	0.000	0.000
30	A	259	TYR	0	0.012	0.001	4.886	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	260	ASN	0	0.010	0.005	10.197	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	261	SER	0	-0.017	-0.013	9.323	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	262	PRO	0	0.055	0.034	11.379	0.006	0.006	0.000	0.000	0.000	0.000
34	A	263	TYR	0	-0.033	-0.025	10.777	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	264	ILE	0	0.051	0.027	9.575	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	265	TYR	0	-0.076	-0.046	12.053	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	266	ASN	0	-0.010	-0.019	15.141	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.797	0.883	10.982	0.112	0.112	0.000	0.000	0.000	0.000
39	A	268	ARG	1	0.738	0.820	15.084	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	269	ALA	0	0.009	0.011	16.619	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	270	VAL	0	-0.003	0.003	18.652	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	271	CYS	0	-0.061	-0.020	16.743	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	272	TYR	0	0.024	-0.008	19.414	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	273	TYR	0	-0.047	-0.010	22.216	0.001	0.001	0.000	0.000	0.000	0.000
45	A	274	GLU	-1	-0.812	-0.903	22.427	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	275	LEU	0	-0.044	-0.007	21.083	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	276	ALA	0	-0.016	-0.010	24.969	0.005	0.005	0.000	0.000	0.000	0.000
48	A	277	LYS	1	0.862	0.927	24.593	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	278	TYR	0	0.076	0.019	25.727	0.006	0.006	0.000	0.000	0.000	0.000
50	A	279	ASP	-1	-0.763	-0.858	27.166	0.034	0.034	0.000	0.000	0.000	0.000
51	A	280	LEU	0	-0.005	0.004	22.906	0.005	0.005	0.000	0.000	0.000	0.000
52	A	281	ALA	0	0.003	0.001	22.429	0.007	0.007	0.000	0.000	0.000	0.000
53	A	282	GLN	0	-0.054	-0.038	23.183	0.000	0.000	0.000	0.000	0.000	0.000
54	A	283	LYS	1	0.935	0.970	19.837	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	284	ASP	-1	-0.746	-0.833	19.058	0.116	0.116	0.000	0.000	0.000	0.000
56	A	285	ILE	0	-0.004	-0.006	20.142	0.006	0.006	0.000	0.000	0.000	0.000
57	A	286	GLU	-1	-0.788	-0.864	21.841	0.046	0.046	0.000	0.000	0.000	0.000
58	A	287	THR	0	-0.027	-0.040	18.838	0.008	0.008	0.000	0.000	0.000	0.000
59	A	288	TYR	0	-0.098	-0.066	15.894	0.013	0.013	0.000	0.000	0.000	0.000
60	A	289	PHE	0	0.020	-0.007	19.171	0.003	0.003	0.000	0.000	0.000	0.000
61	A	290	SER	0	-0.079	-0.031	21.095	0.004	0.004	0.000	0.000	0.000	0.000
62	A	291	LYS	1	0.881	0.944	16.667	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	292	VAL	0	-0.058	-0.008	17.417	0.006	0.006	0.000	0.000	0.000	0.000
64	A	293	ASN	0	0.031	0.026	18.346	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	294	ALA	0	0.090	0.030	20.335	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	295	THR	0	-0.012	-0.016	21.867	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	296	LYS	1	0.888	0.938	17.281	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	297	ALA	0	0.015	0.029	19.356	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	298	LYS	1	0.949	0.968	18.243	0.031	0.031	0.000	0.000	0.000	0.000
70	A	299	SER	0	0.035	-0.004	21.816	0.004	0.004	0.000	0.000	0.000	0.000
71	A	300	ALA	0	0.060	0.018	21.057	0.004	0.004	0.000	0.000	0.000	0.000
72	A	301	ASP	-1	-0.790	-0.849	19.313	0.002	0.002	0.000	0.000	0.000	0.000
73	A	302	PHE	0	0.043	0.012	22.197	0.005	0.005	0.000	0.000	0.000	0.000
74	A	303	GLU	-1	-0.752	-0.838	25.533	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	304	TYR	0	-0.052	-0.059	22.991	0.000	0.000	0.000	0.000	0.000	0.000
76	A	305	TYR	0	-0.070	-0.053	25.081	0.002	0.002	0.000	0.000	0.000	0.000
77	A	306	GLY	0	0.061	0.031	26.319	0.002	0.002	0.000	0.000	0.000	0.000
78	A	307	LYS	1	0.824	0.902	26.081	0.020	0.020	0.000	0.000	0.000	0.000
79	A	308	ILE	0	-0.032	-0.020	23.619	0.000	0.000	0.000	0.000	0.000	0.000
80	A	309	LEU	0	0.007	0.010	28.293	0.001	0.001	0.000	0.000	0.000	0.000
81	A	310	MET	0	-0.017	0.001	31.202	0.000	0.000	0.000	0.000	0.000	0.000
82	A	311	LYS	1	0.826	0.925	30.197	0.003	0.003	0.000	0.000	0.000	0.000
83	A	312	LYS	1	0.810	0.893	30.343	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	313	GLY	0	0.016	0.029	33.547	0.002	0.002	0.000	0.000	0.000	0.000
85	A	314	GLN	0	0.020	0.007	32.854	0.002	0.002	0.000	0.000	0.000	0.000
86	A	315	ASP	-1	-0.741	-0.851	35.571	0.008	0.008	0.000	0.000	0.000	0.000
87	A	316	SER	0	0.003	-0.002	36.802	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	317	LEU	0	0.047	0.037	31.956	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	318	ALA	0	0.025	0.005	32.232	0.000	0.000	0.000	0.000	0.000	0.000
90	A	319	ILE	0	-0.010	-0.008	32.843	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	320	GLN	0	-0.001	-0.001	34.272	0.000	0.000	0.000	0.000	0.000	0.000
92	A	321	GLN	0	-0.030	-0.015	28.906	0.000	0.000	0.000	0.000	0.000	0.000
93	A	322	TYR	0	-0.015	-0.026	30.213	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	323	GLN	0	-0.025	-0.021	32.104	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	324	ALA	0	0.061	0.032	29.938	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	325	ALA	0	-0.046	-0.025	27.955	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	326	VAL	0	-0.032	0.007	28.727	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	327	ASP	-1	-0.829	-0.906	31.513	0.000	0.000	0.000	0.000	0.000	0.000
99	A	328	ARG	1	0.739	0.876	23.604	0.003	0.003	0.000	0.000	0.000	0.000
100	A	329	ASP	-1	-0.861	-0.925	26.571	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	330	THR	0	0.062	0.029	28.939	0.000	0.000	0.000	0.000	0.000	0.000
102	A	331	THR	0	-0.091	-0.059	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	332	ARG	1	0.773	0.845	26.021	0.027	0.027	0.000	0.000	0.000	0.000
104	A	333	LEU	0	0.016	-0.012	30.885	0.003	0.003	0.000	0.000	0.000	0.000
105	A	334	ASP	-1	-0.781	-0.852	30.499	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	335	MET	0	-0.027	-0.003	29.922	0.001	0.001	0.000	0.000	0.000	0.000
107	A	336	TYR	0	0.006	-0.005	33.213	0.003	0.003	0.000	0.000	0.000	0.000
108	A	337	GLY	0	0.073	0.048	36.286	0.001	0.001	0.000	0.000	0.000	0.000
109	A	338	GLN	0	-0.086	-0.024	32.007	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	339	ILE	0	-0.004	-0.003	35.500	0.002	0.002	0.000	0.000	0.000	0.000
111	A	340	GLY	0	0.022	0.006	37.908	0.001	0.001	0.000	0.000	0.000	0.000
112	A	341	SER	0	0.006	-0.025	37.795	0.000	0.000	0.000	0.000	0.000	0.000
113	A	342	TYR	0	-0.093	-0.071	38.024	0.001	0.001	0.000	0.000	0.000	0.000
114	A	343	PHE	0	0.033	-0.008	39.928	0.001	0.001	0.000	0.000	0.000	0.000
115	A	344	TYR	0	-0.029	-0.019	42.811	0.001	0.001	0.000	0.000	0.000	0.000
116	A	345	ASN	0	-0.052	-0.031	40.460	0.000	0.000	0.000	0.000	0.000	0.000
117	A	346	LYS	1	0.828	0.926	41.337	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	347	GLY	0	0.024	0.023	45.556	0.001	0.001	0.000	0.000	0.000	0.000
119	A	348	ASN	0	-0.017	-0.003	46.787	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	349	PHE	0	0.067	0.014	47.451	0.000	0.000	0.000	0.000	0.000	0.000
121	A	350	PRO	0	0.039	0.024	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	351	LEU	0	-0.019	-0.001	44.530	0.000	0.000	0.000	0.000	0.000	0.000
123	A	352	ALA	0	-0.010	-0.003	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	353	ILE	0	0.004	0.010	43.874	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	354	GLN	0	0.022	0.029	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	355	TYR	0	-0.022	-0.017	38.707	0.000	0.000	0.000	0.000	0.000	0.000
127	A	356	MET	0	-0.009	0.010	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	357	GLU	-1	-0.770	-0.876	41.668	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	358	LYS	1	0.822	0.925	40.063	0.004	0.004	0.000	0.000	0.000	0.000
130	A	359	GLN	0	-0.002	-0.007	37.312	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	360	ILE	0	-0.033	0.008	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	361	ARG	1	0.867	0.925	38.856	0.017	0.017	0.000	0.000	0.000	0.000
133	A	362	PRO	0	0.020	0.003	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	363	THR	0	-0.004	-0.013	39.019	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	364	THR	0	-0.024	-0.003	38.770	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	365	THR	0	0.034	0.006	37.320	0.001	0.001	0.000	0.000	0.000	0.000
137	A	366	ASP	-1	-0.808	-0.903	35.931	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	367	PRO	0	-0.006	-0.019	37.869	0.002	0.002	0.000	0.000	0.000	0.000
139	A	368	LYS	1	0.838	0.902	34.669	0.023	0.023	0.000	0.000	0.000	0.000
140	A	369	VAL	0	0.003	0.007	37.742	0.002	0.002	0.000	0.000	0.000	0.000
141	A	370	PHE	0	0.010	0.001	40.153	0.002	0.002	0.000	0.000	0.000	0.000
142	A	371	TYR	0	0.016	0.029	41.612	0.002	0.002	0.000	0.000	0.000	0.000
143	A	372	GLU	-1	-0.817	-0.894	38.500	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	373	LEU	0	0.018	0.003	42.936	0.002	0.002	0.000	0.000	0.000	0.000
145	A	374	GLY	0	0.024	0.011	45.036	0.001	0.001	0.000	0.000	0.000	0.000
146	A	375	GLN	0	0.016	0.011	44.481	0.002	0.002	0.000	0.000	0.000	0.000
147	A	376	ALA	0	0.007	0.000	45.710	0.001	0.001	0.000	0.000	0.000	0.000
148	A	377	TYR	0	-0.066	-0.070	47.768	0.001	0.001	0.000	0.000	0.000	0.000
149	A	378	TYR	0	-0.022	-0.006	50.613	0.001	0.001	0.000	0.000	0.000	0.000
150	A	379	TYR	0	0.003	0.000	48.698	0.000	0.000	0.000	0.000	0.000	0.000
151	A	380	ASN	0	-0.075	-0.041	51.589	0.001	0.001	0.000	0.000	0.000	0.000
152	A	381	LYS	1	0.873	0.933	53.339	0.005	0.005	0.000	0.000	0.000	0.000
153	A	382	GLU	-1	-0.779	-0.858	52.741	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	383	TYR	0	0.031	-0.004	54.796	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	384	VAL	0	0.084	0.054	55.579	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	385	LYS	1	0.817	0.919	51.189	0.007	0.007	0.000	0.000	0.000	0.000
157	A	386	ALA	0	-0.006	-0.003	50.935	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	387	ASP	-1	-0.725	-0.830	50.979	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	388	SER	0	-0.024	-0.022	52.297	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	389	SER	0	-0.046	-0.042	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	390	PHE	0	-0.015	-0.022	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	391	VAL	0	-0.023	-0.005	48.978	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	392	LYS	1	0.872	0.920	45.827	0.017	0.017	0.000	0.000	0.000	0.000
164	A	393	VAL	0	-0.052	-0.020	43.736	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	394	LEU	0	-0.039	-0.014	44.920	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	395	GLU	-1	-0.858	-0.902	47.105	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	396	LEU	0	-0.039	-0.006	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	397	LYS	1	0.860	0.924	37.740	0.031	0.031	0.000	0.000	0.000	0.000
169	A	398	PRO	0	0.071	0.034	43.710	0.001	0.001	0.000	0.000	0.000	0.000
170	A	399	ASN	0	0.014	0.015	46.616	0.000	0.000	0.000	0.000	0.000	0.000
171	A	400	ILE	0	-0.010	0.017	42.198	0.000	0.000	0.000	0.000	0.000	0.000
172	A	401	TYR	0	0.049	-0.005	44.127	0.000	0.000	0.000	0.000	0.000	0.000
173	A	402	ILE	0	0.006	0.009	43.305	0.001	0.001	0.000	0.000	0.000	0.000
174	A	403	GLY	0	0.029	0.009	46.863	0.001	0.001	0.000	0.000	0.000	0.000
175	A	404	TYR	0	-0.020	-0.034	48.294	0.001	0.001	0.000	0.000	0.000	0.000
176	A	405	LEU	0	-0.007	0.009	48.413	0.001	0.001	0.000	0.000	0.000	0.000
177	A	406	TRP	0	-0.004	-0.008	46.674	0.001	0.001	0.000	0.000	0.000	0.000
178	A	407	ARG	1	0.845	0.895	51.012	0.015	0.015	0.000	0.000	0.000	0.000
179	A	408	ALA	0	-0.011	0.008	53.475	0.001	0.001	0.000	0.000	0.000	0.000
180	A	409	ARG	1	0.845	0.894	49.236	0.012	0.012	0.000	0.000	0.000	0.000
181	A	410	ALA	0	-0.025	-0.023	53.725	0.001	0.001	0.000	0.000	0.000	0.000
182	A	411	ASN	0	-0.061	-0.059	55.672	0.001	0.001	0.000	0.000	0.000	0.000
183	A	412	ALA	0	0.018	0.006	58.544	0.000	0.000	0.000	0.000	0.000	0.000
184	A	413	ALA	0	-0.033	-0.009	57.968	0.001	0.001	0.000	0.000	0.000	0.000
185	A	414	GLN	0	-0.054	-0.027	59.065	0.000	0.000	0.000	0.000	0.000	0.000
186	A	415	ASP	-1	-0.753	-0.878	61.908	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	416	PRO	0	0.011	0.022	63.663	0.000	0.000	0.000	0.000	0.000	0.000
188	A	417	ASP	-1	-0.864	-0.936	64.680	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	418	THR	0	-0.087	-0.038	65.372	0.000	0.000	0.000	0.000	0.000	0.000
190	A	419	LYS	1	0.855	0.921	67.291	0.005	0.005	0.000	0.000	0.000	0.000
191	A	420	GLN	0	-0.068	-0.040	67.100	0.000	0.000	0.000	0.000	0.000	0.000
192	A	421	GLY	0	-0.001	0.007	65.729	0.000	0.000	0.000	0.000	0.000	0.000
193	A	422	LEU	0	-0.019	-0.003	62.043	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	423	ALA	0	-0.001	0.003	58.999	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	424	LYS	1	0.797	0.897	59.533	0.010	0.010	0.000	0.000	0.000	0.000
196	A	425	PRO	0	0.033	0.017	60.107	0.000	0.000	0.000	0.000	0.000	0.000
197	A	426	TYR	0	-0.034	-0.011	55.538	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	427	TYR	0	0.028	-0.028	55.052	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.819	-0.889	57.136	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	429	LYS	1	0.826	0.889	54.489	0.016	0.016	0.000	0.000	0.000	0.000
201	A	430	LEU	0	-0.021	-0.008	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	431	ILE	0	-0.003	-0.009	53.158	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	432	GLU	-1	-0.844	-0.901	55.094	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	433	VAL	0	-0.045	-0.021	49.853	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	434	CYS	0	-0.024	-0.006	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	435	ALA	0	0.014	0.012	51.194	0.000	0.000	0.000	0.000	0.000	0.000
207	A	436	PRO	0	-0.030	-0.019	50.657	0.000	0.000	0.000	0.000	0.000	0.000
208	A	437	GLY	0	0.005	0.014	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	438	GLY	0	0.009	0.003	49.648	0.000	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.035	0.002	50.531	0.000	0.000	0.000	0.000	0.000	0.000
211	A	440	LYS	1	0.871	0.948	41.148	0.025	0.025	0.000	0.000	0.000	0.000
212	A	441	TYR	0	0.008	-0.001	44.475	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.868	0.927	49.100	0.013	0.013	0.000	0.000	0.000	0.000
214	A	443	ASP	-1	-0.802	-0.884	50.197	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	444	GLU	-1	-0.811	-0.906	47.234	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	445	LEU	0	-0.014	-0.001	51.883	0.000	0.000	0.000	0.000	0.000	0.000
217	A	446	ILE	0	0.009	0.016	54.545	0.001	0.001	0.000	0.000	0.000	0.000
218	A	447	GLU	-1	-0.734	-0.813	53.361	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	448	ALA	0	-0.009	-0.008	55.743	0.000	0.000	0.000	0.000	0.000	0.000
220	A	449	ASN	0	-0.024	-0.037	57.560	0.001	0.001	0.000	0.000	0.000	0.000
221	A	450	GLU	-1	-0.804	-0.891	59.783	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	451	TYR	0	-0.019	-0.007	60.165	0.000	0.000	0.000	0.000	0.000	0.000
223	A	452	ILE	0	-0.021	-0.012	61.243	0.000	0.000	0.000	0.000	0.000	0.000
224	A	453	ALA	0	0.040	0.021	63.658	0.000	0.000	0.000	0.000	0.000	0.000
225	A	454	TYR	0	-0.045	-0.028	62.846	0.001	0.001	0.000	0.000	0.000	0.000
226	A	455	TYR	0	0.048	0.024	65.746	0.000	0.000	0.000	0.000	0.000	0.000
227	A	456	TYR	0	-0.017	-0.017	65.944	0.000	0.000	0.000	0.000	0.000	0.000
228	A	457	THR	0	-0.034	-0.031	69.488	0.000	0.000	0.000	0.000	0.000	0.000
229	A	458	ILE	0	-0.019	-0.001	68.728	0.000	0.000	0.000	0.000	0.000	0.000
230	A	459	ASN	0	-0.098	-0.059	70.460	0.000	0.000	0.000	0.000	0.000	0.000
231	A	460	ARG	1	0.928	0.962	73.651	0.006	0.006	0.000	0.000	0.000	0.000
232	A	461	ASP	-1	-0.780	-0.862	72.092	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	462	LYS	1	0.861	0.915	72.122	0.007	0.007	0.000	0.000	0.000	0.000
234	A	463	VAL	0	0.008	0.011	72.243	0.000	0.000	0.000	0.000	0.000	0.000
235	A	464	LYS	1	0.859	0.904	68.415	0.009	0.009	0.000	0.000	0.000	0.000
236	A	465	ALA	0	0.013	0.017	67.689	0.000	0.000	0.000	0.000	0.000	0.000
237	A	466	ASP	-1	-0.776	-0.882	67.579	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	467	ALA	0	-0.033	-0.012	66.560	0.000	0.000	0.000	0.000	0.000	0.000
239	A	468	ALA	0	0.015	0.019	63.494	0.000	0.000	0.000	0.000	0.000	0.000
240	A	469	TRP	0	0.033	0.005	62.996	0.000	0.000	0.000	0.000	0.000	0.000
241	A	470	LYS	1	0.847	0.908	63.951	0.009	0.009	0.000	0.000	0.000	0.000
242	A	471	ASN	0	-0.035	-0.021	60.181	0.000	0.000	0.000	0.000	0.000	0.000
243	A	472	ILE	0	-0.003	0.004	59.319	0.000	0.000	0.000	0.000	0.000	0.000
244	A	473	LEU	0	-0.011	-0.006	59.445	0.000	0.000	0.000	0.000	0.000	0.000
245	A	474	ALA	0	-0.042	-0.013	59.634	0.000	0.000	0.000	0.000	0.000	0.000
246	A	475	LEU	0	-0.075	-0.030	54.010	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	476	ASP	-1	-0.803	-0.909	55.513	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	477	PRO	0	-0.003	0.002	57.912	0.001	0.001	0.000	0.000	0.000	0.000
249	A	478	THR	0	-0.065	-0.039	58.845	0.000	0.000	0.000	0.000	0.000	0.000
250	A	479	ASN	0	-0.023	-0.005	58.779	0.001	0.001	0.000	0.000	0.000	0.000
251	A	480	LYS	1	0.919	0.943	61.414	0.005	0.005	0.000	0.000	0.000	0.000
252	A	481	LYN	0	0.013	0.019	60.296	0.000	0.000	0.000	0.000	0.000	0.000
253	A	482	ALA	0	0.053	0.021	63.451	0.000	0.000	0.000	0.000	0.000	0.000
254	A	483	ILE	0	-0.048	-0.028	64.541	0.000	0.000	0.000	0.000	0.000	0.000
255	A	484	ASP	-1	-0.848	-0.932	67.408	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	485	GLY	0	0.017	0.031	68.352	0.000	0.000	0.000	0.000	0.000	0.000
257	A	486	LEU	0	-0.078	-0.036	67.430	0.000	0.000	0.000	0.000	0.000	0.000
258	A	487	LYS	1	0.829	0.928	70.766	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:VAL)