FMO DATABASE

FMODB ID: 377JL

Calculation Name: 3TCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R5A3

Base Structure: X-ray

Registration Date: 2023-09-27

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468957.441183
FMO2-HF: Nuclear repulsion	3365244.492931
FMO2-HF: Total energy	-103712.948251
FMO2-MP2: Total energy	-104010.686845

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:178:VAL)

Summations of interaction energy for fragment #1(A:178: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.
-17.136	-19.135	12.594	-5.607	-4.99	-0.052

Interaction energy analysis for fragmet #1(A:178:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

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	180	LYS	1	0.995	0.983	3.698	-0.192	1.404	-0.003	-0.703	-0.890	0.004
4	A	181	LEU	0	-0.012	-0.010	6.262	0.320	0.320	0.000	0.000	0.000	0.000
5	A	182	VAL	0	0.010	0.016	9.849	0.076	0.076	0.000	0.000	0.000	0.000
6	A	183	VAL	0	0.031	0.020	12.758	0.023	0.023	0.000	0.000	0.000	0.000
7	A	184	LYS	1	0.946	0.973	15.325	0.289	0.289	0.000	0.000	0.000	0.000
8	A	185	VAL	0	0.007	0.010	18.020	0.000	0.000	0.000	0.000	0.000	0.000
9	A	186	HIS	0	-0.061	-0.050	20.617	0.032	0.032	0.000	0.000	0.000	0.000
10	A	187	MET	0	-0.002	0.004	24.396	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	188	ASP	-1	-0.885	-0.949	26.793	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	189	ASP	-1	-0.836	-0.879	29.807	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	190	SER	0	-0.047	-0.032	30.351	0.005	0.005	0.000	0.000	0.000	0.000
14	A	191	SER	0	-0.105	-0.059	27.941	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	192	THR	0	-0.034	-0.033	23.009	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	193	LYS	1	0.961	0.976	21.056	0.150	0.150	0.000	0.000	0.000	0.000
17	A	194	SER	0	-0.020	-0.011	17.430	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	195	LEU	0	0.013	0.020	14.392	0.026	0.026	0.000	0.000	0.000	0.000
19	A	196	MET	0	-0.029	-0.026	7.049	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	197	VAL	0	0.002	0.006	9.573	0.091	0.091	0.000	0.000	0.000	0.000
21	A	198	ASP	-1	-0.815	-0.905	3.832	-1.789	-1.603	-0.001	-0.022	-0.163	0.000
22	A	199	GLU	-1	-0.825	-0.934	1.829	-14.466	-18.416	12.599	-4.872	-3.778	-0.056
23	A	200	ARG	1	0.929	0.968	4.426	-1.042	-0.873	-0.001	-0.010	-0.159	0.000
24	A	201	GLN	0	-0.091	-0.033	7.028	0.402	0.402	0.000	0.000	0.000	0.000
25	A	202	LEU	0	-0.004	-0.002	9.858	-0.087	-0.087	0.000	0.000	0.000	0.000
26	A	203	ALA	0	-0.021	-0.021	13.313	0.009	0.009	0.000	0.000	0.000	0.000
27	A	204	ARG	1	0.818	0.886	16.349	0.169	0.169	0.000	0.000	0.000	0.000
28	A	205	ASP	-1	-0.800	-0.889	12.863	-0.218	-0.218	0.000	0.000	0.000	0.000
29	A	206	VAL	0	-0.037	-0.027	13.264	0.019	0.019	0.000	0.000	0.000	0.000
30	A	207	LEU	0	-0.012	-0.005	15.497	0.029	0.029	0.000	0.000	0.000	0.000
31	A	208	ASP	-1	-0.745	-0.825	17.494	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	209	ASN	0	-0.003	0.011	14.121	0.061	0.061	0.000	0.000	0.000	0.000
33	A	210	LEU	0	0.001	-0.009	17.732	0.015	0.015	0.000	0.000	0.000	0.000
34	A	211	PHE	0	0.021	0.011	20.455	0.013	0.013	0.000	0.000	0.000	0.000
35	A	212	GLU	-1	-0.894	-0.917	19.818	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	213	LYS	1	0.794	0.877	17.620	0.122	0.122	0.000	0.000	0.000	0.000
37	A	214	THR	0	-0.091	-0.074	22.783	0.006	0.006	0.000	0.000	0.000	0.000
38	A	215	HIS	0	-0.032	-0.001	25.614	0.008	0.008	0.000	0.000	0.000	0.000
39	A	216	CYS	0	-0.042	0.021	26.229	0.003	0.003	0.000	0.000	0.000	0.000
40	A	217	ASP	-1	-0.753	-0.884	28.702	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	218	CYS	0	-0.054	-0.030	26.585	0.004	0.004	0.000	0.000	0.000	0.000
42	A	219	ASN	0	-0.031	-0.023	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	220	VAL	0	0.007	-0.025	27.725	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	221	ASP	-1	-0.771	-0.866	27.773	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	222	TRP	0	-0.033	0.008	25.332	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	223	CYS	0	-0.084	-0.040	23.270	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	224	LEU	0	0.056	0.023	17.224	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	225	TYR	0	-0.050	-0.067	21.659	0.010	0.010	0.000	0.000	0.000	0.000
49	A	226	GLU	-1	-0.744	-0.855	21.018	-0.332	-0.332	0.000	0.000	0.000	0.000
50	A	227	ILE	0	-0.007	-0.013	23.361	0.023	0.023	0.000	0.000	0.000	0.000
51	A	228	TYR	0	0.012	-0.014	22.283	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	229	PRO	0	-0.043	-0.031	26.648	0.018	0.018	0.000	0.000	0.000	0.000
53	A	230	GLU	-1	-0.909	-0.937	29.047	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	231	LEU	0	-0.029	-0.032	28.298	0.012	0.012	0.000	0.000	0.000	0.000
55	A	232	GLN	0	-0.074	-0.042	31.329	0.015	0.015	0.000	0.000	0.000	0.000
56	A	233	ILE	0	-0.024	-0.003	27.981	0.010	0.010	0.000	0.000	0.000	0.000
57	A	234	GLU	-1	-0.802	-0.872	27.490	-0.160	-0.160	0.000	0.000	0.000	0.000
58	A	235	ARG	1	0.783	0.868	20.177	0.302	0.302	0.000	0.000	0.000	0.000
59	A	236	VAL	0	0.031	0.024	24.957	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	237	PHE	0	-0.011	-0.012	16.875	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	238	GLU	-1	-0.808	-0.879	21.190	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	239	ASP	-1	-0.786	-0.883	19.477	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	240	HIS	0	0.038	0.028	17.614	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	241	GLU	-1	-0.817	-0.871	16.318	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	242	ASN	0	0.041	0.011	9.103	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	243	VAL	0	0.035	0.012	12.153	0.002	0.002	0.000	0.000	0.000	0.000
67	A	244	VAL	0	-0.002	-0.011	7.887	0.019	0.019	0.000	0.000	0.000	0.000
68	A	245	GLU	-1	-0.929	-0.964	11.063	-0.750	-0.750	0.000	0.000	0.000	0.000
69	A	246	VAL	0	-0.006	0.009	12.687	0.079	0.079	0.000	0.000	0.000	0.000
70	A	247	LEU	0	-0.054	-0.034	13.851	0.048	0.048	0.000	0.000	0.000	0.000
71	A	248	SER	0	-0.111	-0.051	12.379	0.023	0.023	0.000	0.000	0.000	0.000
72	A	249	ASP	-1	-0.836	-0.927	14.194	-0.379	-0.379	0.000	0.000	0.000	0.000
73	A	250	TRP	0	-0.106	-0.050	17.452	0.052	0.052	0.000	0.000	0.000	0.000
74	A	251	THR	0	-0.018	-0.023	17.781	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	252	ARG	1	0.865	0.899	18.458	0.251	0.251	0.000	0.000	0.000	0.000
76	A	253	ASP	-1	-0.845	-0.903	19.370	-0.248	-0.248	0.000	0.000	0.000	0.000
77	A	254	THR	0	-0.010	0.021	20.076	0.021	0.021	0.000	0.000	0.000	0.000
78	A	255	GLU	-1	-0.874	-0.945	22.951	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	256	ASN	0	-0.088	-0.052	21.943	0.038	0.038	0.000	0.000	0.000	0.000
80	A	257	LYS	1	0.924	0.975	22.177	0.176	0.176	0.000	0.000	0.000	0.000
81	A	258	VAL	0	0.027	0.018	17.797	0.003	0.003	0.000	0.000	0.000	0.000
82	A	259	LEU	0	-0.047	-0.024	21.230	0.011	0.011	0.000	0.000	0.000	0.000
83	A	260	PHE	0	0.042	0.007	22.317	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	261	LEU	0	0.009	0.001	24.123	0.013	0.013	0.000	0.000	0.000	0.000
85	A	262	GLU	-1	-0.824	-0.891	27.132	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	263	LYS	1	0.853	0.913	28.559	0.136	0.136	0.000	0.000	0.000	0.000
87	A	264	GLU	-1	-0.916	-0.957	30.425	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	265	GLU	-1	-0.845	-0.918	32.906	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	266	ARG	1	0.766	0.884	23.583	0.152	0.152	0.000	0.000	0.000	0.000
90	A	267	TYR	0	0.044	0.014	24.456	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	268	ALA	0	0.045	0.028	31.153	0.008	0.008	0.000	0.000	0.000	0.000
92	A	269	VAL	0	-0.023	-0.032	32.928	0.007	0.007	0.000	0.000	0.000	0.000
93	A	270	PHE	0	0.014	0.004	29.441	0.005	0.005	0.000	0.000	0.000	0.000
94	A	271	LYS	1	0.826	0.928	33.160	0.085	0.085	0.000	0.000	0.000	0.000
95	A	272	ASN	0	-0.027	-0.017	36.747	0.010	0.010	0.000	0.000	0.000	0.000
96	A	273	PRO	0	0.102	0.068	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	274	GLN	0	0.054	-0.015	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	275	ASN	0	-0.045	-0.021	40.833	0.004	0.004	0.000	0.000	0.000	0.000
99	A	276	PHE	0	-0.035	-0.011	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	277	TYR	0	-0.011	-0.017	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	278	LEU	0	-0.021	0.009	42.138	0.002	0.002	0.000	0.000	0.000	0.000
102	A	293	MET	0	0.029	0.035	44.390	0.000	0.000	0.000	0.000	0.000	0.000
103	A	294	ASN	0	-0.024	-0.024	45.700	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	295	ALA	0	0.092	0.017	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	296	LYS	1	0.945	0.978	42.542	0.017	0.017	0.000	0.000	0.000	0.000
106	A	297	ASN	0	-0.003	-0.014	44.058	0.001	0.001	0.000	0.000	0.000	0.000
107	A	298	LYS	1	0.836	0.907	40.366	0.042	0.042	0.000	0.000	0.000	0.000
108	A	299	GLU	-1	-0.902	-0.942	36.963	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	300	TYR	0	0.033	0.012	39.450	0.000	0.000	0.000	0.000	0.000	0.000
110	A	301	LEU	0	-0.005	0.010	40.563	0.000	0.000	0.000	0.000	0.000	0.000
111	A	302	LEU	0	-0.003	0.000	35.167	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	303	GLU	-1	-0.893	-0.962	36.131	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	304	GLU	-1	-0.943	-0.962	37.405	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	305	SER	0	-0.086	-0.051	36.945	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	306	PHE	0	-0.029	-0.039	31.257	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	307	CYS	0	-0.044	-0.003	32.482	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	308	GLY	0	0.102	0.078	34.282	0.005	0.005	0.000	0.000	0.000	0.000
118	A	309	THR	0	0.002	-0.004	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	310	SER	0	-0.028	-0.022	33.211	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	311	ILE	0	-0.034	0.001	31.114	0.002	0.002	0.000	0.000	0.000	0.000
121	A	312	ILE	0	0.032	0.027	34.103	0.000	0.000	0.000	0.000	0.000	0.000
122	A	313	VAL	0	-0.029	-0.004	34.410	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	314	PRO	0	0.009	0.004	36.716	0.004	0.004	0.000	0.000	0.000	0.000
124	A	315	GLU	-1	-0.815	-0.877	39.711	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	316	LEU	0	-0.040	-0.005	39.152	0.002	0.002	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.755	-0.863	42.035	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	318	GLY	0	0.020	0.019	44.279	0.002	0.002	0.000	0.000	0.000	0.000
128	A	319	ALA	0	-0.080	-0.034	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	320	LEU	0	0.028	0.024	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	321	TYR	0	-0.070	-0.073	43.989	0.003	0.003	0.000	0.000	0.000	0.000
131	A	322	LEU	0	0.008	0.017	39.213	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	323	LYS	1	0.868	0.966	38.205	0.109	0.109	0.000	0.000	0.000	0.000
133	A	324	GLU	-1	-0.806	-0.877	40.991	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	325	ASP	-1	-0.785	-0.901	38.769	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	326	GLY	0	0.000	0.000	39.432	0.004	0.004	0.000	0.000	0.000	0.000
136	A	327	LYS	1	0.938	0.976	40.650	0.077	0.077	0.000	0.000	0.000	0.000
137	A	328	LYS	1	0.891	0.953	43.445	0.079	0.079	0.000	0.000	0.000	0.000
138	A	329	SER	0	-0.072	-0.061	44.946	0.005	0.005	0.000	0.000	0.000	0.000
139	A	330	TRP	0	0.029	-0.005	39.812	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	331	LYS	1	0.829	0.889	45.506	0.068	0.068	0.000	0.000	0.000	0.000
141	A	332	ARG	1	0.856	0.927	45.912	0.056	0.056	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.837	0.916	43.715	0.077	0.077	0.000	0.000	0.000	0.000
143	A	334	TYR	0	-0.024	-0.046	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	335	PHE	0	-0.003	-0.013	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	336	LEU	0	0.012	-0.005	41.889	0.003	0.003	0.000	0.000	0.000	0.000
146	A	337	LEU	0	-0.010	0.019	35.379	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	338	ARG	1	0.794	0.872	37.445	0.065	0.065	0.000	0.000	0.000	0.000
148	A	339	ALA	0	0.067	0.025	34.293	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	340	SER	0	0.063	0.041	32.506	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	341	GLY	0	0.048	0.004	32.283	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	342	ILE	0	-0.025	0.011	34.479	0.006	0.006	0.000	0.000	0.000	0.000
152	A	343	TYR	0	-0.009	-0.011	36.727	0.000	0.000	0.000	0.000	0.000	0.000
153	A	344	TYR	0	0.013	0.003	40.562	0.003	0.003	0.000	0.000	0.000	0.000
154	A	345	VAL	0	0.032	0.018	43.393	0.002	0.002	0.000	0.000	0.000	0.000
155	A	346	PRO	0	-0.041	-0.020	46.423	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	347	LYS	1	0.939	0.949	48.323	0.059	0.059	0.000	0.000	0.000	0.000
157	A	348	GLY	0	0.033	0.029	51.356	0.001	0.001	0.000	0.000	0.000	0.000
158	A	349	LYS	1	0.824	0.924	49.889	0.049	0.049	0.000	0.000	0.000	0.000
159	A	350	THR	0	0.015	0.003	52.235	0.000	0.000	0.000	0.000	0.000	0.000
160	A	351	LYS	1	0.905	0.927	49.257	0.045	0.045	0.000	0.000	0.000	0.000
161	A	352	THR	0	-0.010	0.009	48.625	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	SER	0	0.092	0.019	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	354	ARG	1	0.890	0.935	45.803	0.037	0.037	0.000	0.000	0.000	0.000
164	A	355	ASP	-1	-0.830	-0.890	47.736	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	356	LEU	0	-0.024	0.001	43.804	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	357	ALA	0	0.023	0.026	42.804	0.000	0.000	0.000	0.000	0.000	0.000
167	A	358	CYS	0	-0.019	-0.012	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	359	PHE	0	-0.060	-0.032	36.606	0.000	0.000	0.000	0.000	0.000	0.000
169	A	360	ILE	0	-0.008	-0.007	31.406	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	361	GLN	0	0.068	0.021	31.023	0.008	0.008	0.000	0.000	0.000	0.000
171	A	362	PHE	0	0.036	0.003	29.044	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	363	GLU	-1	-0.942	-0.962	25.101	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	364	ASN	0	-0.054	-0.026	24.910	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	365	VAL	0	-0.054	-0.024	26.741	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	366	ASN	0	0.051	0.042	21.661	0.010	0.010	0.000	0.000	0.000	0.000
176	A	367	ILE	0	-0.005	-0.012	26.103	0.010	0.010	0.000	0.000	0.000	0.000
177	A	368	TYR	0	-0.034	-0.019	23.656	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	369	TYR	0	0.032	0.016	29.802	0.013	0.013	0.000	0.000	0.000	0.000
179	A	370	GLY	0	-0.005	-0.021	32.223	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	371	ILE	0	0.021	0.012	33.162	0.009	0.009	0.000	0.000	0.000	0.000
181	A	372	GLN	0	0.030	0.011	35.922	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	373	CYS	0	0.003	0.004	37.392	0.001	0.001	0.000	0.000	0.000	0.000
183	A	374	LYS	1	0.890	0.949	40.067	0.076	0.076	0.000	0.000	0.000	0.000
184	A	375	MET	0	-0.016	-0.006	41.497	0.004	0.004	0.000	0.000	0.000	0.000
185	A	376	LYS	1	0.921	0.996	35.430	0.128	0.128	0.000	0.000	0.000	0.000
186	A	377	TYR	0	-0.038	-0.049	36.402	0.004	0.004	0.000	0.000	0.000	0.000
187	A	378	LYS	1	0.946	0.984	42.925	0.067	0.067	0.000	0.000	0.000	0.000
188	A	379	ALA	0	0.004	0.021	42.397	0.003	0.003	0.000	0.000	0.000	0.000
189	A	380	PRO	0	0.000	-0.012	44.547	0.001	0.001	0.000	0.000	0.000	0.000
190	A	381	THR	0	-0.004	-0.024	44.163	0.001	0.001	0.000	0.000	0.000	0.000
191	A	382	ASP	-1	-0.788	-0.916	40.968	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	383	HIS	0	0.023	0.028	39.905	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	384	CYS	0	-0.048	-0.008	38.035	0.004	0.004	0.000	0.000	0.000	0.000
194	A	385	PHE	0	0.068	0.036	33.993	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	386	VAL	0	-0.043	-0.036	31.334	0.005	0.005	0.000	0.000	0.000	0.000
196	A	387	LEU	0	-0.009	0.009	30.581	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	388	LYS	1	0.884	0.943	24.372	0.252	0.252	0.000	0.000	0.000	0.000
198	A	389	HIS	0	0.096	0.051	21.855	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	390	PRO	0	-0.012	-0.003	20.683	0.009	0.009	0.000	0.000	0.000	0.000
200	A	391	GLN	0	0.082	0.043	18.571	0.021	0.021	0.000	0.000	0.000	0.000
201	A	392	ILE	0	-0.122	-0.043	22.161	0.005	0.005	0.000	0.000	0.000	0.000
202	A	393	GLN	0	0.050	0.027	21.743	0.010	0.010	0.000	0.000	0.000	0.000
203	A	394	LYS	1	0.979	1.000	25.209	0.171	0.171	0.000	0.000	0.000	0.000
204	A	395	GLU	-1	-0.790	-0.897	28.731	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	396	SER	0	-0.014	-0.021	30.644	0.003	0.003	0.000	0.000	0.000	0.000
206	A	397	GLN	0	-0.010	0.001	32.729	0.002	0.002	0.000	0.000	0.000	0.000
207	A	398	TYR	0	-0.030	-0.025	31.196	0.005	0.005	0.000	0.000	0.000	0.000
208	A	399	ILE	0	-0.002	0.030	30.196	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	400	LYS	1	0.787	0.891	32.610	0.119	0.119	0.000	0.000	0.000	0.000
210	A	401	TYR	0	0.039	-0.012	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	402	LEU	0	0.010	0.007	36.365	0.007	0.007	0.000	0.000	0.000	0.000
212	A	403	CYS	0	-0.064	-0.011	38.911	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	404	CYS	0	-0.008	0.019	40.189	0.004	0.004	0.000	0.000	0.000	0.000
214	A	405	ASP	-1	-0.735	-0.850	43.118	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	406	ASP	-1	-0.815	-0.899	45.182	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	407	ALA	0	0.040	0.016	41.912	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	408	ARG	1	0.946	0.984	41.103	0.055	0.055	0.000	0.000	0.000	0.000
218	A	409	THR	0	-0.038	-0.050	41.640	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	410	LEU	0	-0.008	-0.015	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	411	SER	0	-0.039	-0.034	37.116	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	412	GLN	0	-0.047	-0.038	36.958	0.001	0.001	0.000	0.000	0.000	0.000
222	A	413	TRP	0	0.027	0.000	37.328	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	414	VAL	0	0.005	0.008	31.778	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	415	MET	0	-0.012	0.022	31.032	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	416	GLY	0	0.036	0.010	33.149	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	417	ILE	0	-0.017	-0.022	30.876	0.000	0.000	0.000	0.000	0.000	0.000
227	A	418	ARG	1	0.768	0.857	26.757	0.135	0.135	0.000	0.000	0.000	0.000
228	A	419	ILE	0	0.005	0.010	28.983	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	420	ALA	0	-0.036	-0.021	30.708	0.001	0.001	0.000	0.000	0.000	0.000
230	A	421	LYS	1	0.815	0.926	23.883	0.198	0.198	0.000	0.000	0.000	0.000
231	A	422	TYR	0	-0.044	-0.048	22.403	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	423	GLY	0	0.019	0.018	26.145	0.002	0.002	0.000	0.000	0.000	0.000
233	A	424	LYS	1	0.890	0.920	27.530	0.048	0.048	0.000	0.000	0.000	0.000
234	A	425	THR	0	0.024	0.023	21.524	0.012	0.012	0.000	0.000	0.000	0.000
235	A	426	LEU	0	-0.018	0.006	24.314	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	427	TYR	0	0.033	0.012	26.376	0.001	0.001	0.000	0.000	0.000	0.000
237	A	428	ASP	-1	-0.809	-0.902	23.767	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	429	ASN	0	-0.055	-0.050	21.650	0.005	0.005	0.000	0.000	0.000	0.000
239	A	430	TYR	0	0.027	0.019	24.063	0.001	0.001	0.000	0.000	0.000	0.000
240	A	431	GLN	0	0.021	0.010	27.226	0.007	0.007	0.000	0.000	0.000	0.000
241	A	432	ARG	1	0.788	0.876	20.318	0.078	0.078	0.000	0.000	0.000	0.000
242	A	433	ALA	0	-0.018	0.000	24.540	0.002	0.002	0.000	0.000	0.000	0.000
243	A	434	VAL	0	0.015	-0.002	25.736	0.004	0.004	0.000	0.000	0.000	0.000
244	A	435	ALA	0	-0.038	-0.013	26.051	0.005	0.005	0.000	0.000	0.000	0.000
245	A	436	ARG	1	0.756	0.847	19.374	0.083	0.083	0.000	0.000	0.000	0.000
246	A	437	ALA	0	-0.019	0.018	26.310	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:178:VAL)