FMO DATABASE

FMODB ID: 726ZK

Calculation Name: 1T3L-A-Xray372

Preferred Name: Voltage-gated L-type calcium channel alpha-1S subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3L

Chain ID: A

ChEMBL ID: CHEMBL4169

UniProt ID: P07293

Base Structure: X-ray

Registration Date: 2023-06-22

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4262570.005983
FMO2-HF: Nuclear repulsion	4141382.959829
FMO2-HF: Total energy	-121187.046154
FMO2-MP2: Total energy	-121542.343046

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:34:LEU)

Summations of interaction energy for fragment #1(A:34:LEU)

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.
-19.674	-15.537	9.424	-6.042	-7.518	-0.066

Interaction energy analysis for fragmet #1(A:34:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.026

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	36	GLU	-1	-0.841	-0.934	1.916	-20.041	-17.627	9.278	-5.576	-6.116	-0.068
4	A	37	ASP	-1	-0.939	-0.966	3.179	2.239	2.886	0.014	-0.144	-0.517	0.000
5	A	38	ARG	1	0.938	0.967	2.662	-1.782	-0.706	0.132	-0.322	-0.885	0.002
6	A	39	GLU	-1	-0.893	-0.938	6.714	-0.441	-0.441	0.000	0.000	0.000	0.000
7	A	40	ALA	0	0.000	-0.001	7.678	0.149	0.149	0.000	0.000	0.000	0.000
8	A	41	VAL	0	-0.014	-0.006	9.033	0.039	0.039	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.856	0.930	10.842	0.051	0.051	0.000	0.000	0.000	0.000
10	A	43	ARG	1	0.944	0.979	12.192	0.311	0.311	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.909	-0.963	13.683	0.027	0.027	0.000	0.000	0.000	0.000
12	A	45	ALA	0	-0.002	-0.014	15.172	0.001	0.001	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.918	-0.953	16.740	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	47	ARG	1	0.946	0.968	16.226	0.153	0.153	0.000	0.000	0.000	0.000
15	A	48	GLN	0	0.002	0.015	18.834	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.020	0.003	21.231	0.003	0.003	0.000	0.000	0.000	0.000
17	A	50	GLN	0	0.020	-0.004	22.505	0.009	0.009	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.006	0.007	24.194	0.000	0.000	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.094	-0.054	25.709	0.007	0.007	0.000	0.000	0.000	0.000
20	A	53	LEU	0	0.013	0.003	26.905	0.002	0.002	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.880	-0.953	28.545	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.917	0.962	29.964	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.026	-0.031	31.616	0.002	0.002	0.000	0.000	0.000	0.000
24	A	57	LYS	1	0.926	0.975	32.597	0.038	0.038	0.000	0.000	0.000	0.000
25	A	58	THR	0	-0.011	0.004	35.212	0.001	0.001	0.000	0.000	0.000	0.000
26	A	59	LYS	1	0.806	0.912	33.453	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	60	PRO	0	0.041	0.025	38.421	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	61	VAL	0	-0.049	-0.028	39.455	0.002	0.002	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.038	-0.006	38.481	0.001	0.001	0.000	0.000	0.000	0.000
30	A	63	PHE	0	-0.028	-0.017	36.555	0.001	0.001	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.078	0.043	40.600	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.062	-0.029	38.391	0.003	0.003	0.000	0.000	0.000	0.000
33	A	66	ARG	1	0.954	0.966	41.767	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.029	-0.018	38.023	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	ASN	0	-0.054	-0.051	40.241	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	69	VAL	0	-0.059	-0.033	35.817	0.000	0.000	0.000	0.000	0.000	0.000
37	A	70	SER	0	0.024	0.019	36.426	0.001	0.001	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.089	-0.072	26.505	0.003	0.003	0.000	0.000	0.000	0.000
39	A	72	SER	0	0.012	-0.001	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.046	0.005	26.521	0.004	0.004	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.061	-0.032	25.291	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	75	HIS	0	-0.039	-0.012	23.369	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	76	GLU	-1	-0.838	-0.921	21.144	0.032	0.032	0.000	0.000	0.000	0.000
44	A	77	ASP	-1	-0.776	-0.873	15.284	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.959	-0.987	16.122	0.147	0.147	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.018	0.007	18.833	0.015	0.015	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.070	-0.051	20.622	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.022	0.008	20.500	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	82	PRO	0	0.018	0.002	18.641	0.012	0.012	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.000	0.008	21.645	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	84	MET	0	0.004	0.012	25.002	0.003	0.003	0.000	0.000	0.000	0.000
52	A	85	ALA	0	-0.006	0.007	26.226	0.012	0.012	0.000	0.000	0.000	0.000
53	A	86	ILE	0	-0.063	-0.009	27.769	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	87	SER	0	-0.003	-0.004	30.494	0.005	0.005	0.000	0.000	0.000	0.000
55	A	88	PHE	0	-0.058	-0.038	32.621	0.000	0.000	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.879	-0.928	35.974	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	90	ALA	0	-0.012	-0.014	38.756	0.003	0.003	0.000	0.000	0.000	0.000
58	A	91	LYN	0	-0.050	-0.027	40.845	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.821	-0.883	39.912	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	93	PHE	0	-0.015	-0.025	41.949	0.004	0.004	0.000	0.000	0.000	0.000
61	A	94	LEU	0	-0.021	0.002	35.930	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	95	HIS	0	0.030	0.007	38.737	0.005	0.005	0.000	0.000	0.000	0.000
63	A	96	VAL	0	-0.012	0.000	34.740	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.845	0.922	35.087	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.795	-0.890	31.202	0.040	0.040	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.847	0.945	29.164	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	100	PHE	0	0.048	0.031	21.891	0.003	0.003	0.000	0.000	0.000	0.000
68	A	101	ASN	0	0.107	0.037	22.319	0.000	0.000	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.013	-0.038	25.862	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.889	-0.902	23.292	0.111	0.111	0.000	0.000	0.000	0.000
71	A	104	TRP	0	-0.012	0.012	22.708	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	105	TRP	0	-0.049	-0.043	27.533	0.008	0.008	0.000	0.000	0.000	0.000
73	A	106	ILE	0	0.029	0.030	28.210	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.015	-0.025	31.401	0.004	0.004	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.830	0.895	33.809	0.009	0.009	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.050	0.008	36.158	0.004	0.004	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.056	-0.021	38.150	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.988	0.970	39.889	0.028	0.028	0.000	0.000	0.000	0.000
79	A	112	GLU	-1	-0.928	-0.971	41.246	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	113	GLY	0	0.018	0.011	40.224	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	CYS	0	-0.085	0.005	35.776	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	115	GLU	-1	-0.820	-0.910	33.558	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	116	ILE	0	-0.046	-0.031	31.577	0.003	0.003	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.067	0.025	29.653	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	118	PHE	0	-0.033	-0.021	25.438	0.012	0.012	0.000	0.000	0.000	0.000
86	A	119	ILE	0	0.029	0.024	28.693	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.036	0.046	28.616	0.009	0.009	0.000	0.000	0.000	0.000
88	A	121	SER	0	0.003	-0.025	29.124	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.975	0.953	31.177	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.001	0.010	28.395	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	LYS	1	0.933	0.987	23.904	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.009	0.003	28.468	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	126	GLU	-1	-0.928	-0.964	31.039	0.059	0.059	0.000	0.000	0.000	0.000
94	A	127	ASN	0	0.013	0.001	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	128	MET	0	-0.027	0.000	26.451	0.001	0.001	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.914	0.957	28.327	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	130	LEU	0	0.063	0.033	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	131	GLN	0	-0.013	-0.010	23.982	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	132	HIS	0	-0.042	-0.009	27.611	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.911	-0.968	29.888	0.052	0.052	0.000	0.000	0.000	0.000
101	A	134	GLN	0	-0.101	-0.076	27.346	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.988	0.978	25.157	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	136	ALA	0	-0.038	-0.010	28.741	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.939	0.960	32.159	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.888	-0.919	26.318	0.082	0.082	0.000	0.000	0.000	0.000
106	A	139	PHE	0	-0.029	0.001	29.780	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.861	0.944	30.564	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	141	LEU	0	0.031	0.027	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	218	THR	0	0.021	-0.015	38.728	0.000	0.000	0.000	0.000	0.000	0.000
110	A	219	PRO	0	-0.028	-0.023	39.680	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	220	PRO	0	0.058	0.074	35.616	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	221	TYR	0	-0.022	-0.033	33.234	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	222	ASP	-1	-0.883	-0.919	39.852	0.028	0.028	0.000	0.000	0.000	0.000
114	A	223	VAL	0	-0.035	-0.025	42.047	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	224	VAL	0	0.009	0.017	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	225	PRO	0	-0.002	0.006	45.965	0.001	0.001	0.000	0.000	0.000	0.000
117	A	226	SER	0	0.001	-0.018	44.701	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	227	MET	0	-0.058	-0.002	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	228	ARG	1	0.840	0.914	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	229	PRO	0	-0.035	0.002	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	230	VAL	0	0.037	0.012	54.590	0.000	0.000	0.000	0.000	0.000	0.000
122	A	231	VAL	0	-0.029	-0.023	57.090	0.001	0.001	0.000	0.000	0.000	0.000
123	A	232	LEU	0	0.057	0.046	59.916	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.047	-0.013	62.656	0.001	0.001	0.000	0.000	0.000	0.000
125	A	234	GLY	0	0.085	0.050	65.045	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	235	PRO	0	0.019	0.008	68.251	0.000	0.000	0.000	0.000	0.000	0.000
127	A	236	SER	0	-0.080	-0.089	70.448	0.000	0.000	0.000	0.000	0.000	0.000
128	A	237	LEU	0	-0.065	-0.025	70.606	0.000	0.000	0.000	0.000	0.000	0.000
129	A	238	LYS	1	0.847	0.921	64.612	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	239	GLY	0	-0.035	-0.013	71.665	0.001	0.001	0.000	0.000	0.000	0.000
131	A	240	TYR	0	-0.098	-0.072	74.550	0.000	0.000	0.000	0.000	0.000	0.000
132	A	241	GLU	-1	-0.832	-0.926	75.513	0.001	0.001	0.000	0.000	0.000	0.000
133	A	242	VAL	0	0.001	0.001	74.953	0.000	0.000	0.000	0.000	0.000	0.000
134	A	243	THR	0	-0.008	0.005	70.355	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	244	ASP	-1	-0.750	-0.873	71.610	0.003	0.003	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.084	-0.052	72.358	0.000	0.000	0.000	0.000	0.000	0.000
137	A	246	MET	0	-0.019	-0.008	71.122	0.000	0.000	0.000	0.000	0.000	0.000
138	A	247	GLN	0	0.002	0.000	67.038	0.000	0.000	0.000	0.000	0.000	0.000
139	A	248	LYS	1	0.884	0.952	68.059	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	249	ALA	0	-0.010	-0.002	69.328	0.000	0.000	0.000	0.000	0.000	0.000
141	A	250	LEU	0	0.054	0.030	65.138	0.000	0.000	0.000	0.000	0.000	0.000
142	A	251	PHE	0	0.005	-0.015	62.937	0.000	0.000	0.000	0.000	0.000	0.000
143	A	252	ASP	-1	-0.884	-0.947	65.311	0.000	0.000	0.000	0.000	0.000	0.000
144	A	253	PHE	0	0.043	0.028	62.333	0.000	0.000	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.005	-0.001	59.986	0.000	0.000	0.000	0.000	0.000	0.000
146	A	255	LYS	1	0.926	0.957	61.525	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	256	HIS	0	-0.029	-0.010	62.763	0.000	0.000	0.000	0.000	0.000	0.000
148	A	257	ARG	1	0.912	0.981	56.625	0.010	0.010	0.000	0.000	0.000	0.000
149	A	258	PHE	0	-0.068	-0.042	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	259	GLU	-1	-0.883	-0.928	58.141	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	260	GLY	0	-0.034	-0.016	57.456	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	261	ARG	1	0.794	0.890	52.524	0.009	0.009	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.027	-0.008	54.841	0.000	0.000	0.000	0.000	0.000	0.000
154	A	263	SER	0	-0.001	0.013	56.717	0.001	0.001	0.000	0.000	0.000	0.000
155	A	264	ILE	0	0.000	0.000	58.406	0.000	0.000	0.000	0.000	0.000	0.000
156	A	265	THR	0	-0.032	0.003	59.438	0.001	0.001	0.000	0.000	0.000	0.000
157	A	266	ARG	1	0.928	0.949	62.319	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	267	VAL	0	-0.025	-0.016	60.454	0.001	0.001	0.000	0.000	0.000	0.000
159	A	268	THR	0	0.025	0.009	63.852	0.000	0.000	0.000	0.000	0.000	0.000
160	A	269	ALA	0	0.023	0.018	62.950	0.000	0.000	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.794	-0.882	63.973	0.011	0.011	0.000	0.000	0.000	0.000
162	A	271	ILE	0	0.011	0.001	58.679	0.001	0.001	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.019	-0.027	59.132	0.001	0.001	0.000	0.000	0.000	0.000
164	A	273	LEU	0	-0.068	-0.034	59.991	0.001	0.001	0.000	0.000	0.000	0.000
165	A	274	ALA	0	0.003	0.013	56.129	0.001	0.001	0.000	0.000	0.000	0.000
166	A	275	LYS	1	0.919	0.951	55.044	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	276	ARG	1	0.950	0.946	46.192	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	277	SER	0	-0.005	0.009	51.286	0.001	0.001	0.000	0.000	0.000	0.000
169	A	278	VAL	0	-0.035	-0.027	52.270	0.001	0.001	0.000	0.000	0.000	0.000
170	A	279	LEU	0	0.017	0.003	52.850	0.001	0.001	0.000	0.000	0.000	0.000
171	A	280	ASN	0	-0.041	-0.014	48.918	0.001	0.001	0.000	0.000	0.000	0.000
172	A	281	ASN	0	0.018	0.014	50.824	0.004	0.004	0.000	0.000	0.000	0.000
173	A	282	PRO	0	0.042	0.033	50.775	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	283	SER	0	-0.020	-0.001	53.514	0.000	0.000	0.000	0.000	0.000	0.000
175	A	284	LYS	1	0.999	0.988	56.304	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	285	HIS	0	0.014	-0.018	59.310	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	286	ALA	0	0.034	0.025	57.901	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	287	ILE	0	-0.066	-0.035	60.043	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	288	ILE	0	0.007	-0.001	63.250	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	289	GLU	-1	-0.934	-0.963	59.947	0.026	0.026	0.000	0.000	0.000	0.000
181	A	290	ARG	1	0.834	0.945	59.457	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.046	0.016	65.099	0.000	0.000	0.000	0.000	0.000	0.000
183	A	292	ASN	0	0.030	0.007	68.039	0.000	0.000	0.000	0.000	0.000	0.000
184	A	293	THR	0	-0.045	-0.014	65.246	0.000	0.000	0.000	0.000	0.000	0.000
185	A	294	ARG	1	0.932	0.979	66.567	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	295	SER	0	-0.023	-0.006	65.476	0.000	0.000	0.000	0.000	0.000	0.000
187	A	296	SER	0	0.049	0.025	64.342	0.001	0.001	0.000	0.000	0.000	0.000
188	A	297	LEU	0	0.074	-0.007	58.974	0.000	0.000	0.000	0.000	0.000	0.000
189	A	298	ALA	0	-0.010	0.018	59.663	0.001	0.001	0.000	0.000	0.000	0.000
190	A	299	GLU	-1	-0.883	-0.939	59.932	0.015	0.015	0.000	0.000	0.000	0.000
191	A	300	VAL	0	-0.002	-0.001	58.376	0.000	0.000	0.000	0.000	0.000	0.000
192	A	301	GLN	0	-0.029	-0.021	53.039	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	302	SER	0	0.034	0.018	56.023	0.000	0.000	0.000	0.000	0.000	0.000
194	A	303	GLU	-1	-0.858	-0.928	57.336	0.014	0.014	0.000	0.000	0.000	0.000
195	A	304	ILE	0	-0.053	-0.033	52.808	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	305	GLU	-1	-0.894	-0.961	52.076	0.026	0.026	0.000	0.000	0.000	0.000
197	A	306	ARG	1	0.859	0.921	53.347	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	307	ILE	0	-0.052	-0.023	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	308	PHE	0	-0.031	-0.029	47.072	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	309	GLU	-1	-0.854	-0.918	50.145	0.019	0.019	0.000	0.000	0.000	0.000
201	A	310	LEU	0	-0.048	-0.022	51.778	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	311	ALA	0	0.001	0.000	49.968	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	312	ARG	1	0.875	0.952	46.319	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	313	THR	0	-0.068	-0.042	46.556	0.000	0.000	0.000	0.000	0.000	0.000
205	A	314	LEU	0	-0.003	-0.024	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	315	GLN	0	0.007	0.004	48.178	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	316	LEU	0	0.001	0.000	51.894	0.001	0.001	0.000	0.000	0.000	0.000
208	A	317	VAL	0	0.046	0.028	52.982	0.001	0.001	0.000	0.000	0.000	0.000
209	A	318	VAL	0	-0.010	0.004	55.537	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	319	LEU	0	-0.027	-0.027	57.098	0.001	0.001	0.000	0.000	0.000	0.000
211	A	320	ASP	-1	-0.923	-0.951	60.538	0.004	0.004	0.000	0.000	0.000	0.000
212	A	321	ALA	0	0.009	-0.004	62.011	0.001	0.001	0.000	0.000	0.000	0.000
213	A	322	ASP	-1	-0.771	-0.883	64.115	0.007	0.007	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.098	-0.072	64.726	0.000	0.000	0.000	0.000	0.000	0.000
215	A	324	ILE	0	-0.045	-0.007	61.391	0.000	0.000	0.000	0.000	0.000	0.000
216	A	325	ASN	0	0.043	0.000	64.621	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	326	HIS	0	0.037	0.010	62.212	0.000	0.000	0.000	0.000	0.000	0.000
218	A	327	PRO	0	0.129	0.070	58.668	0.001	0.001	0.000	0.000	0.000	0.000
219	A	328	ALA	0	0.006	0.001	58.605	0.001	0.001	0.000	0.000	0.000	0.000
220	A	329	GLN	0	-0.059	-0.032	59.398	0.000	0.000	0.000	0.000	0.000	0.000
221	A	330	LEU	0	0.100	0.039	56.777	0.001	0.001	0.000	0.000	0.000	0.000
222	A	331	SER	0	-0.024	0.044	54.440	0.001	0.001	0.000	0.000	0.000	0.000
223	A	332	LYS	1	0.915	0.952	51.655	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	333	THR	0	-0.036	-0.037	53.193	0.002	0.002	0.000	0.000	0.000	0.000
225	A	334	SER	0	0.001	-0.015	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	335	LEU	0	0.044	0.017	49.726	0.000	0.000	0.000	0.000	0.000	0.000
227	A	336	ALA	0	-0.034	-0.009	49.026	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	337	PRO	0	0.014	-0.003	51.045	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	338	ILE	0	0.018	0.029	51.609	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	339	VAL	0	-0.050	-0.034	54.727	0.001	0.001	0.000	0.000	0.000	0.000
231	A	340	VAL	0	0.049	0.021	58.027	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	341	TYR	0	0.006	-0.014	60.465	0.001	0.001	0.000	0.000	0.000	0.000
233	A	342	VAL	0	0.026	0.017	63.235	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	343	LYS	1	0.960	0.981	66.181	0.005	0.005	0.000	0.000	0.000	0.000
235	A	344	ILE	0	-0.003	-0.005	68.067	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	345	SER	0	0.065	0.023	69.878	0.001	0.001	0.000	0.000	0.000	0.000
237	A	346	SER	0	-0.006	0.007	71.738	0.000	0.000	0.000	0.000	0.000	0.000
238	A	347	PRO	0	0.113	0.037	74.848	0.000	0.000	0.000	0.000	0.000	0.000
239	A	348	LYS	1	0.969	0.989	76.973	0.003	0.003	0.000	0.000	0.000	0.000
240	A	349	VAL	0	-0.004	-0.011	76.902	0.000	0.000	0.000	0.000	0.000	0.000
241	A	350	LEU	0	0.079	0.044	74.736	0.000	0.000	0.000	0.000	0.000	0.000
242	A	351	GLN	0	0.060	0.011	77.834	0.000	0.000	0.000	0.000	0.000	0.000
243	A	352	ARG	1	0.871	0.932	81.104	0.003	0.003	0.000	0.000	0.000	0.000
244	A	353	LEU	0	0.049	0.034	76.716	0.000	0.000	0.000	0.000	0.000	0.000
245	A	354	ILE	0	0.030	0.032	77.857	0.000	0.000	0.000	0.000	0.000	0.000
246	A	355	LYS	1	0.901	0.937	81.353	0.001	0.001	0.000	0.000	0.000	0.000
247	A	356	SER	0	-0.120	-0.055	82.350	0.000	0.000	0.000	0.000	0.000	0.000
248	A	357	ARG	1	0.921	0.962	80.124	0.000	0.000	0.000	0.000	0.000	0.000
249	A	358	GLY	0	0.037	0.036	84.202	0.000	0.000	0.000	0.000	0.000	0.000
250	A	359	LYS	1	0.919	0.938	86.627	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	360	SER	0	0.024	0.000	85.624	0.000	0.000	0.000	0.000	0.000	0.000
252	A	361	GLN	0	0.154	0.075	80.290	0.000	0.000	0.000	0.000	0.000	0.000
253	A	362	ALA	0	0.011	0.013	82.786	0.000	0.000	0.000	0.000	0.000	0.000
254	A	363	LYS	1	0.876	0.939	85.087	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	364	HIS	0	0.010	0.027	80.542	0.000	0.000	0.000	0.000	0.000	0.000
256	A	365	LEU	0	0.035	0.035	80.409	0.000	0.000	0.000	0.000	0.000	0.000
257	A	366	ASN	0	0.026	-0.005	79.933	0.000	0.000	0.000	0.000	0.000	0.000
258	A	367	VAL	0	0.029	0.025	76.970	0.000	0.000	0.000	0.000	0.000	0.000
259	A	368	GLN	0	0.026	0.003	75.864	0.000	0.000	0.000	0.000	0.000	0.000
260	A	369	MET	0	-0.029	0.010	75.096	0.000	0.000	0.000	0.000	0.000	0.000
261	A	370	VAL	0	0.014	0.024	73.766	0.000	0.000	0.000	0.000	0.000	0.000
262	A	371	ALA	0	-0.016	-0.012	71.181	0.000	0.000	0.000	0.000	0.000	0.000
263	A	372	ALA	0	0.014	0.011	70.265	0.000	0.000	0.000	0.000	0.000	0.000
264	A	373	ASP	-1	-0.895	-0.956	70.310	0.000	0.000	0.000	0.000	0.000	0.000
265	A	374	LYS	1	0.929	0.971	67.291	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	375	LEU	0	-0.035	-0.026	64.766	0.000	0.000	0.000	0.000	0.000	0.000
267	A	376	ALA	0	-0.039	-0.007	65.567	0.000	0.000	0.000	0.000	0.000	0.000
268	A	377	GLN	0	-0.056	-0.015	66.580	0.000	0.000	0.000	0.000	0.000	0.000
269	A	378	CYS	0	-0.096	-0.031	60.868	0.001	0.001	0.000	0.000	0.000	0.000
270	A	379	PRO	0	0.026	0.012	58.330	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	380	PRO	0	0.033	0.005	58.273	0.001	0.001	0.000	0.000	0.000	0.000
272	A	381	GLU	-1	-0.860	-0.938	53.788	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	382	LEU	0	-0.127	-0.061	54.680	0.001	0.001	0.000	0.000	0.000	0.000
274	A	383	PHE	0	-0.066	-0.040	56.971	0.001	0.001	0.000	0.000	0.000	0.000
275	A	384	ASP	-1	-0.807	-0.881	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	385	VAL	0	0.011	0.007	55.496	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	386	ILE	0	-0.050	-0.033	58.301	0.001	0.001	0.000	0.000	0.000	0.000
278	A	387	LEU	0	-0.016	0.006	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	388	ASP	-1	-0.934	-0.978	64.470	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	389	GLU	-1	-0.776	-0.875	64.278	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	390	ASN	0	-0.076	-0.047	68.653	0.001	0.001	0.000	0.000	0.000	0.000
282	A	391	GLN	0	-0.088	-0.032	71.146	0.001	0.001	0.000	0.000	0.000	0.000
283	A	392	LEU	0	0.028	0.007	69.047	0.000	0.000	0.000	0.000	0.000	0.000
284	A	393	GLU	-1	-0.841	-0.939	68.356	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	394	ASP	-1	-0.859	-0.928	66.863	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	395	ALA	0	-0.024	0.007	65.182	0.000	0.000	0.000	0.000	0.000	0.000
287	A	396	CYS	0	-0.081	-0.052	63.865	0.000	0.000	0.000	0.000	0.000	0.000
288	A	397	GLU	-1	-0.880	-0.946	62.560	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	398	HIS	0	-0.049	-0.009	59.161	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	399	LEU	0	-0.036	-0.033	58.658	0.000	0.000	0.000	0.000	0.000	0.000
291	A	400	ALA	0	-0.008	-0.028	58.183	0.000	0.000	0.000	0.000	0.000	0.000
292	A	401	ASP	-1	-0.883	-0.939	56.699	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	402	TYR	0	0.003	-0.006	52.567	0.000	0.000	0.000	0.000	0.000	0.000
294	A	403	LEU	0	-0.033	-0.020	53.285	0.000	0.000	0.000	0.000	0.000	0.000
295	A	404	GLU	-1	-0.838	-0.906	52.591	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	405	ALA	0	0.046	0.019	50.268	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	406	TYR	0	0.034	0.038	47.906	0.000	0.000	0.000	0.000	0.000	0.000
298	A	407	TRP	0	-0.005	-0.010	48.218	0.001	0.001	0.000	0.000	0.000	0.000
299	A	408	LYS	1	0.971	0.937	46.835	0.019	0.019	0.000	0.000	0.000	0.000
300	A	409	ALA	0	0.031	0.020	44.514	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	410	THR	0	-0.066	-0.042	43.360	0.001	0.001	0.000	0.000	0.000	0.000
302	A	411	HIS	1	0.797	0.911	43.918	0.007	0.007	0.000	0.000	0.000	0.000
303	A	412	PRO	0	-0.045	0.023	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	413	PRO	0	-0.012	0.005	40.723	0.002	0.002	0.000	0.000	0.000	0.000
305	A	414	SER	0	0.070	0.042	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	415	SER	0	-0.042	-0.005	39.203	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:LEU)