FMO DATABASE

FMODB ID: 2JN5R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4263508.554604
FMO2-HF: Nuclear repulsion	4142318.993663
FMO2-HF: Total energy	-121189.560941
FMO2-MP2: Total energy	-121544.687219

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.
-20.269	-13.899	9.34	-7.158	-8.552	-0.064

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 : 0.019 / 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	36	GLU	-1	-0.856	-0.939	1.930	-22.189	-17.828	9.099	-6.597	-6.863	-0.066
4	A	37	ASP	-1	-0.945	-0.969	3.086	-0.864	0.052	0.053	-0.263	-0.705	0.000
5	A	38	ARG	1	0.843	0.902	2.627	1.307	2.400	0.188	-0.298	-0.984	0.002
6	A	39	GLU	-1	-0.881	-0.937	6.389	-0.572	-0.572	0.000	0.000	0.000	0.000
7	A	40	ALA	0	-0.008	-0.002	7.529	0.474	0.474	0.000	0.000	0.000	0.000
8	A	41	VAL	0	-0.014	-0.008	8.386	0.378	0.378	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.857	0.933	10.320	0.790	0.790	0.000	0.000	0.000	0.000
10	A	43	ARG	1	0.813	0.884	11.891	0.888	0.888	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.822	-0.906	13.285	-0.335	-0.335	0.000	0.000	0.000	0.000
12	A	45	ALA	0	0.014	-0.001	14.574	0.092	0.092	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.798	-0.866	16.285	-0.475	-0.475	0.000	0.000	0.000	0.000
14	A	47	ARG	1	0.903	0.941	16.540	0.583	0.583	0.000	0.000	0.000	0.000
15	A	48	GLN	0	-0.083	-0.038	18.761	0.079	0.079	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.012	0.006	20.666	0.040	0.040	0.000	0.000	0.000	0.000
17	A	50	GLN	0	0.041	0.007	22.081	0.046	0.046	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.004	0.006	23.757	0.025	0.025	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.097	-0.060	25.142	0.012	0.012	0.000	0.000	0.000	0.000
20	A	53	LEU	0	0.016	0.002	26.517	0.020	0.020	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.823	-0.903	28.127	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.912	0.960	28.784	0.163	0.163	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.031	-0.038	31.082	0.013	0.013	0.000	0.000	0.000	0.000
24	A	57	LYS	1	0.846	0.924	32.148	0.176	0.176	0.000	0.000	0.000	0.000
25	A	58	THR	0	-0.024	-0.003	34.778	0.006	0.006	0.000	0.000	0.000	0.000
26	A	59	LYS	1	0.782	0.902	31.939	0.128	0.128	0.000	0.000	0.000	0.000
27	A	60	PRO	0	0.018	0.013	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	61	VAL	0	-0.038	-0.021	38.769	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.025	-0.005	37.868	0.005	0.005	0.000	0.000	0.000	0.000
30	A	63	PHE	0	-0.036	-0.016	36.315	0.006	0.006	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.062	0.040	40.166	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.048	-0.030	38.359	0.005	0.005	0.000	0.000	0.000	0.000
33	A	66	ARG	1	0.924	0.946	41.671	0.046	0.046	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.028	-0.017	37.817	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	ASN	0	-0.064	-0.055	40.013	0.001	0.001	0.000	0.000	0.000	0.000
36	A	69	VAL	0	-0.053	-0.030	35.563	0.003	0.003	0.000	0.000	0.000	0.000
37	A	70	SER	0	0.023	0.021	36.122	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.107	-0.089	26.276	0.001	0.001	0.000	0.000	0.000	0.000
39	A	72	SER	0	0.018	-0.001	30.136	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.043	0.011	26.306	0.001	0.001	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.067	-0.038	24.994	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	75	HIS	0	-0.033	-0.011	23.067	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	76	GLU	-1	-0.822	-0.883	20.879	-0.153	-0.153	0.000	0.000	0.000	0.000
44	A	77	ASP	-1	-0.790	-0.887	14.992	-0.500	-0.500	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.943	-0.976	16.224	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.023	0.001	18.649	0.044	0.044	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.060	-0.044	20.318	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.009	0.003	20.034	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	82	PRO	0	0.031	0.009	18.517	0.043	0.043	0.000	0.000	0.000	0.000
50	A	83	GLY	0	-0.004	0.006	21.534	0.005	0.005	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.002	0.007	24.868	0.020	0.020	0.000	0.000	0.000	0.000
52	A	85	ALA	0	-0.010	0.010	25.995	0.014	0.014	0.000	0.000	0.000	0.000
53	A	86	ILE	0	-0.062	-0.007	27.543	0.004	0.004	0.000	0.000	0.000	0.000
54	A	87	SER	0	-0.003	-0.006	30.284	0.003	0.003	0.000	0.000	0.000	0.000
55	A	88	PHE	0	-0.056	-0.040	32.325	0.002	0.002	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.858	-0.931	35.705	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	90	ALA	0	-0.022	-0.011	38.484	0.001	0.001	0.000	0.000	0.000	0.000
58	A	91	LYN	0	-0.028	-0.003	40.600	0.002	0.002	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.816	-0.881	39.280	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	93	PHE	0	-0.025	-0.026	41.694	0.004	0.004	0.000	0.000	0.000	0.000
61	A	94	LEU	0	-0.017	-0.002	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	95	HIS	0	0.035	0.009	38.442	0.005	0.005	0.000	0.000	0.000	0.000
63	A	96	VAL	0	-0.009	0.002	34.285	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.884	0.937	34.420	0.111	0.111	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.795	-0.881	30.671	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.856	0.934	28.864	0.080	0.080	0.000	0.000	0.000	0.000
67	A	100	PHE	0	0.059	0.036	21.069	0.004	0.004	0.000	0.000	0.000	0.000
68	A	101	ASN	0	0.075	0.020	21.884	0.011	0.011	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.012	-0.024	25.701	0.004	0.004	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.847	-0.908	24.049	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	104	TRP	0	-0.007	0.020	22.730	0.004	0.004	0.000	0.000	0.000	0.000
72	A	105	TRP	0	-0.038	-0.036	27.351	0.009	0.009	0.000	0.000	0.000	0.000
73	A	106	ILE	0	0.015	0.021	27.574	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.022	-0.016	30.864	0.012	0.012	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.829	0.889	33.411	0.095	0.095	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.047	0.023	35.838	0.007	0.007	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.054	-0.022	38.002	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.990	0.973	39.128	0.103	0.103	0.000	0.000	0.000	0.000
79	A	112	GLU	-1	-0.917	-0.964	41.046	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	113	GLY	0	0.019	0.011	40.158	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	CYS	0	-0.110	-0.022	35.354	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	115	GLU	-1	-0.744	-0.855	33.161	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	116	ILE	0	-0.047	-0.038	31.406	0.002	0.002	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.057	0.026	29.280	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	118	PHE	0	-0.035	-0.024	24.994	0.012	0.012	0.000	0.000	0.000	0.000
86	A	119	ILE	0	0.025	0.021	28.408	0.002	0.002	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.050	0.049	28.302	0.000	0.000	0.000	0.000	0.000	0.000
88	A	121	SER	0	-0.004	-0.015	29.197	0.013	0.013	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.870	0.876	31.168	0.043	0.043	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.013	0.001	28.652	0.004	0.004	0.000	0.000	0.000	0.000
91	A	124	LYS	1	0.911	0.970	23.316	0.164	0.164	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.026	0.015	28.321	0.002	0.002	0.000	0.000	0.000	0.000
93	A	126	GLU	-1	-0.836	-0.884	30.877	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	127	ASN	0	0.001	-0.007	26.593	0.016	0.016	0.000	0.000	0.000	0.000
95	A	128	MET	0	-0.003	0.004	26.277	0.004	0.004	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.823	0.900	28.188	0.044	0.044	0.000	0.000	0.000	0.000
97	A	130	LEU	0	0.044	0.021	29.654	0.005	0.005	0.000	0.000	0.000	0.000
98	A	131	GLN	0	-0.002	-0.003	23.833	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	HIS	0	0.010	0.016	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.845	-0.917	29.772	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	134	GLN	0	-0.069	-0.050	27.505	0.002	0.002	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.973	0.974	24.861	0.062	0.062	0.000	0.000	0.000	0.000
103	A	136	ALA	0	-0.037	-0.009	28.668	0.003	0.003	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.887	0.937	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.900	-0.938	26.170	0.023	0.023	0.000	0.000	0.000	0.000
106	A	139	PHE	0	-0.025	-0.004	29.331	0.002	0.002	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.853	0.942	29.161	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	141	LEU	0	0.038	0.031	34.687	0.001	0.001	0.000	0.000	0.000	0.000
109	A	218	THR	0	-0.009	-0.029	39.573	0.001	0.001	0.000	0.000	0.000	0.000
110	A	219	PRO	0	-0.013	-0.018	39.495	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	220	PRO	0	0.065	0.061	35.392	0.001	0.001	0.000	0.000	0.000	0.000
112	A	221	TYR	0	-0.012	-0.027	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	222	ASP	-1	-0.812	-0.874	39.730	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	223	VAL	0	-0.005	-0.008	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	224	VAL	0	0.011	0.009	44.023	0.004	0.004	0.000	0.000	0.000	0.000
116	A	225	PRO	0	-0.004	0.006	45.688	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	226	SER	0	-0.007	-0.019	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	227	MET	0	-0.054	0.002	45.777	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	228	ARG	1	0.829	0.910	47.960	0.056	0.056	0.000	0.000	0.000	0.000
120	A	229	PRO	0	-0.019	0.007	50.688	0.000	0.000	0.000	0.000	0.000	0.000
121	A	230	VAL	0	0.026	0.007	54.278	0.001	0.001	0.000	0.000	0.000	0.000
122	A	231	VAL	0	-0.035	-0.024	56.833	0.002	0.002	0.000	0.000	0.000	0.000
123	A	232	LEU	0	0.055	0.047	59.719	0.000	0.000	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.043	-0.019	62.367	0.002	0.002	0.000	0.000	0.000	0.000
125	A	234	GLY	0	0.083	0.054	64.781	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	235	PRO	0	0.017	0.003	67.979	0.000	0.000	0.000	0.000	0.000	0.000
127	A	236	SER	0	-0.080	-0.070	70.169	0.001	0.001	0.000	0.000	0.000	0.000
128	A	237	LEU	0	-0.040	-0.013	70.348	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	238	LYS	1	0.849	0.916	64.727	0.030	0.030	0.000	0.000	0.000	0.000
130	A	239	GLY	0	-0.037	-0.020	71.512	0.001	0.001	0.000	0.000	0.000	0.000
131	A	240	TYR	0	-0.090	-0.062	74.364	0.001	0.001	0.000	0.000	0.000	0.000
132	A	241	GLU	-1	-0.817	-0.905	75.314	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	242	VAL	0	0.007	0.001	74.862	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	243	THR	0	-0.014	-0.006	70.237	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	244	ASP	-1	-0.759	-0.875	71.410	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.075	-0.043	72.063	0.000	0.000	0.000	0.000	0.000	0.000
137	A	246	MET	0	-0.023	-0.010	70.981	0.000	0.000	0.000	0.000	0.000	0.000
138	A	247	GLN	0	-0.004	-0.017	66.671	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	248	LYS	1	0.879	0.935	67.747	0.028	0.028	0.000	0.000	0.000	0.000
140	A	249	ALA	0	-0.026	-0.009	68.939	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	250	LEU	0	0.060	0.032	64.951	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	251	PHE	0	0.008	-0.013	62.751	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	252	ASP	-1	-0.813	-0.895	64.852	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	253	PHE	0	0.041	0.040	62.057	0.000	0.000	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.008	0.002	59.687	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	255	LYS	1	0.862	0.916	61.123	0.032	0.032	0.000	0.000	0.000	0.000
147	A	256	HIS	0	-0.038	-0.025	62.337	0.000	0.000	0.000	0.000	0.000	0.000
148	A	257	ARG	1	0.891	0.967	56.882	0.050	0.050	0.000	0.000	0.000	0.000
149	A	258	PHE	0	-0.069	-0.041	55.216	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	259	GLU	-1	-0.889	-0.931	57.722	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	260	GLY	0	-0.032	-0.017	57.026	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	261	ARG	1	0.778	0.878	52.023	0.057	0.057	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.025	-0.007	54.370	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	263	SER	0	0.003	0.013	56.129	0.002	0.002	0.000	0.000	0.000	0.000
155	A	264	ILE	0	-0.010	-0.006	57.821	0.000	0.000	0.000	0.000	0.000	0.000
156	A	265	THR	0	-0.022	-0.013	59.172	0.002	0.002	0.000	0.000	0.000	0.000
157	A	266	ARG	1	0.831	0.887	61.786	0.026	0.026	0.000	0.000	0.000	0.000
158	A	267	VAL	0	-0.027	-0.015	60.098	0.000	0.000	0.000	0.000	0.000	0.000
159	A	268	THR	0	0.028	0.005	63.511	0.000	0.000	0.000	0.000	0.000	0.000
160	A	269	ALA	0	0.020	0.018	62.763	0.001	0.001	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.760	-0.851	63.814	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	271	ILE	0	0.022	0.004	58.512	0.000	0.000	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.015	-0.032	59.123	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	273	LEU	0	-0.082	-0.043	59.928	0.000	0.000	0.000	0.000	0.000	0.000
165	A	274	ALA	0	0.008	0.017	56.147	0.001	0.001	0.000	0.000	0.000	0.000
166	A	275	LYS	1	0.919	0.949	55.035	0.020	0.020	0.000	0.000	0.000	0.000
167	A	276	ARG	1	0.864	0.910	46.642	0.043	0.043	0.000	0.000	0.000	0.000
168	A	277	SER	0	0.001	0.005	51.283	0.000	0.000	0.000	0.000	0.000	0.000
169	A	278	VAL	0	-0.039	-0.032	52.263	0.002	0.002	0.000	0.000	0.000	0.000
170	A	279	LEU	0	0.015	0.014	52.846	0.001	0.001	0.000	0.000	0.000	0.000
171	A	280	ASN	0	-0.049	-0.018	48.560	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	281	ASN	0	0.011	0.014	50.812	0.002	0.002	0.000	0.000	0.000	0.000
173	A	282	PRO	0	0.044	0.029	50.750	0.000	0.000	0.000	0.000	0.000	0.000
174	A	283	SER	0	-0.022	-0.001	53.501	0.001	0.001	0.000	0.000	0.000	0.000
175	A	284	LYS	1	1.004	0.988	56.293	0.005	0.005	0.000	0.000	0.000	0.000
176	A	285	HIS	0	0.005	-0.018	59.412	0.000	0.000	0.000	0.000	0.000	0.000
177	A	286	ALA	0	0.034	0.029	57.909	0.000	0.000	0.000	0.000	0.000	0.000
178	A	287	ILE	0	-0.059	-0.037	60.034	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	288	ILE	0	0.001	-0.003	63.240	0.000	0.000	0.000	0.000	0.000	0.000
180	A	289	GLU	-1	-0.919	-0.954	59.621	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	290	ARG	1	0.832	0.945	58.951	0.015	0.015	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.029	0.015	65.091	0.001	0.001	0.000	0.000	0.000	0.000
183	A	292	ASN	0	0.029	0.002	68.031	0.000	0.000	0.000	0.000	0.000	0.000
184	A	293	THR	0	-0.048	-0.019	65.272	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	294	ARG	1	0.876	0.944	66.540	0.021	0.021	0.000	0.000	0.000	0.000
186	A	295	SER	0	-0.034	-0.036	65.280	0.000	0.000	0.000	0.000	0.000	0.000
187	A	296	SER	0	0.049	0.021	64.586	0.000	0.000	0.000	0.000	0.000	0.000
188	A	297	LEU	0	0.052	-0.008	59.161	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	298	ALA	0	0.003	0.020	59.606	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	299	GLU	-1	-0.838	-0.894	59.743	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	300	VAL	0	0.001	0.000	58.368	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	301	GLN	0	-0.009	-0.011	53.238	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	302	SER	0	0.009	0.002	55.788	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	303	GLU	-1	-0.805	-0.893	56.966	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	304	ILE	0	-0.051	-0.031	52.638	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	305	GLU	-1	-0.915	-0.968	51.678	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	306	ARG	1	0.870	0.926	52.882	0.030	0.030	0.000	0.000	0.000	0.000
198	A	307	ILE	0	-0.051	-0.024	53.265	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	308	PHE	0	-0.032	-0.028	46.737	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	309	GLU	-1	-0.779	-0.841	49.615	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	310	LEU	0	-0.070	-0.026	51.105	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	311	ALA	0	0.001	0.002	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	312	ARG	1	0.813	0.878	45.635	0.047	0.047	0.000	0.000	0.000	0.000
204	A	313	THR	0	-0.061	-0.039	45.873	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	314	LEU	0	-0.011	-0.026	42.906	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	315	GLN	0	0.013	0.012	47.617	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	316	LEU	0	0.001	0.001	51.357	0.000	0.000	0.000	0.000	0.000	0.000
208	A	317	VAL	0	0.045	0.024	52.743	0.002	0.002	0.000	0.000	0.000	0.000
209	A	318	VAL	0	-0.006	0.003	55.067	0.000	0.000	0.000	0.000	0.000	0.000
210	A	319	LEU	0	-0.017	-0.016	56.676	0.001	0.001	0.000	0.000	0.000	0.000
211	A	320	ASP	-1	-0.866	-0.916	60.168	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	321	ALA	0	0.009	0.001	61.718	0.001	0.001	0.000	0.000	0.000	0.000
213	A	322	ASP	-1	-0.765	-0.860	63.873	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.100	-0.068	64.707	0.000	0.000	0.000	0.000	0.000	0.000
215	A	324	ILE	0	-0.023	0.004	61.182	0.001	0.001	0.000	0.000	0.000	0.000
216	A	325	ASN	0	0.020	0.003	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	326	HIS	0	0.053	0.010	62.427	0.000	0.000	0.000	0.000	0.000	0.000
218	A	327	PRO	0	0.138	0.074	58.346	0.001	0.001	0.000	0.000	0.000	0.000
219	A	328	ALA	0	-0.013	0.002	58.376	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	329	GLN	0	-0.060	-0.040	59.191	0.000	0.000	0.000	0.000	0.000	0.000
221	A	330	LEU	0	0.094	0.039	56.589	0.001	0.001	0.000	0.000	0.000	0.000
222	A	331	SER	0	-0.024	0.028	54.218	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	332	LYS	1	0.895	0.940	51.733	0.031	0.031	0.000	0.000	0.000	0.000
224	A	333	THR	0	-0.025	-0.015	53.057	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	SER	0	0.013	-0.002	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	335	LEU	0	0.033	0.007	49.665	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	336	ALA	0	-0.023	-0.005	48.902	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	337	PRO	0	0.018	0.006	50.878	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	338	ILE	0	0.011	0.026	51.534	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	339	VAL	0	-0.043	-0.018	54.514	0.002	0.002	0.000	0.000	0.000	0.000
231	A	340	VAL	0	0.052	0.023	57.757	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	341	TYR	0	0.014	-0.008	60.180	0.002	0.002	0.000	0.000	0.000	0.000
233	A	342	VAL	0	0.016	0.009	62.950	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	343	LYS	1	0.848	0.908	65.622	0.035	0.035	0.000	0.000	0.000	0.000
235	A	344	ILE	0	-0.008	-0.008	67.772	0.000	0.000	0.000	0.000	0.000	0.000
236	A	345	SER	0	0.072	0.027	69.529	0.001	0.001	0.000	0.000	0.000	0.000
237	A	346	SER	0	0.002	0.012	71.437	0.001	0.001	0.000	0.000	0.000	0.000
238	A	347	PRO	0	0.111	0.034	74.531	0.000	0.000	0.000	0.000	0.000	0.000
239	A	348	LYS	1	0.948	0.982	76.688	0.021	0.021	0.000	0.000	0.000	0.000
240	A	349	VAL	0	0.022	0.001	76.608	0.001	0.001	0.000	0.000	0.000	0.000
241	A	350	LEU	0	0.063	0.035	73.662	0.000	0.000	0.000	0.000	0.000	0.000
242	A	351	GLN	0	0.059	0.016	77.546	0.000	0.000	0.000	0.000	0.000	0.000
243	A	352	ARG	1	0.873	0.941	80.823	0.022	0.022	0.000	0.000	0.000	0.000
244	A	353	LEU	0	0.063	0.034	76.530	0.001	0.001	0.000	0.000	0.000	0.000
245	A	354	ILE	0	0.037	0.044	77.474	0.000	0.000	0.000	0.000	0.000	0.000
246	A	355	LYS	1	0.896	0.939	81.075	0.019	0.019	0.000	0.000	0.000	0.000
247	A	356	SER	0	-0.122	-0.066	82.113	0.000	0.000	0.000	0.000	0.000	0.000
248	A	357	ARG	1	0.909	0.949	79.829	0.022	0.022	0.000	0.000	0.000	0.000
249	A	358	GLY	0	0.042	0.038	84.023	0.000	0.000	0.000	0.000	0.000	0.000
250	A	359	LYS	1	0.923	0.939	86.374	0.016	0.016	0.000	0.000	0.000	0.000
251	A	360	SER	0	0.027	0.007	85.612	0.000	0.000	0.000	0.000	0.000	0.000
252	A	361	GLN	0	0.112	0.045	80.217	0.000	0.000	0.000	0.000	0.000	0.000
253	A	362	ALA	0	0.012	0.012	82.530	0.000	0.000	0.000	0.000	0.000	0.000
254	A	363	LYS	1	0.865	0.931	84.826	0.016	0.016	0.000	0.000	0.000	0.000
255	A	364	HIS	0	0.001	0.018	80.347	0.000	0.000	0.000	0.000	0.000	0.000
256	A	365	LEU	0	0.039	0.036	80.161	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	366	ASN	0	0.018	-0.005	79.679	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	367	VAL	0	0.037	0.022	76.835	0.000	0.000	0.000	0.000	0.000	0.000
259	A	368	GLN	0	0.025	0.006	75.607	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	369	MET	0	-0.029	0.000	74.840	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	370	VAL	0	0.021	0.024	73.629	0.000	0.000	0.000	0.000	0.000	0.000
262	A	371	ALA	0	-0.007	-0.004	70.974	0.000	0.000	0.000	0.000	0.000	0.000
263	A	372	ALA	0	0.004	0.005	70.014	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	373	ASP	-1	-0.886	-0.950	70.046	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	374	LYS	1	0.923	0.971	66.986	0.024	0.024	0.000	0.000	0.000	0.000
266	A	375	LEU	0	-0.038	-0.027	64.518	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	376	ALA	0	-0.015	0.004	65.303	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	377	GLN	0	-0.063	-0.024	66.330	0.000	0.000	0.000	0.000	0.000	0.000
269	A	378	CYS	0	-0.102	-0.036	60.643	0.000	0.000	0.000	0.000	0.000	0.000
270	A	379	PRO	0	0.022	0.015	58.109	0.000	0.000	0.000	0.000	0.000	0.000
271	A	380	PRO	0	0.031	0.002	57.979	0.000	0.000	0.000	0.000	0.000	0.000
272	A	381	GLU	-1	-0.845	-0.934	53.750	-0.041	-0.041	0.000	0.000	0.000	0.000
273	A	382	LEU	0	-0.124	-0.058	54.415	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	383	PHE	0	-0.079	-0.042	56.712	0.001	0.001	0.000	0.000	0.000	0.000
275	A	384	ASP	-1	-0.781	-0.872	52.473	-0.052	-0.052	0.000	0.000	0.000	0.000
276	A	385	VAL	0	0.001	-0.006	55.207	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	386	ILE	0	-0.044	-0.025	57.999	0.002	0.002	0.000	0.000	0.000	0.000
278	A	387	LEU	0	-0.011	0.010	61.475	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	388	ASP	-1	-0.837	-0.918	64.159	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	389	GLU	-1	-0.789	-0.879	64.082	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	390	ASN	0	-0.083	-0.056	68.326	0.001	0.001	0.000	0.000	0.000	0.000
282	A	391	GLN	0	-0.086	-0.035	70.835	0.002	0.002	0.000	0.000	0.000	0.000
283	A	392	LEU	0	0.028	0.007	68.934	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	393	GLU	-1	-0.815	-0.911	68.148	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	394	ASP	-1	-0.866	-0.934	66.684	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	395	ALA	0	-0.019	0.002	64.964	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	396	CYS	0	-0.090	-0.048	63.698	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	397	GLU	-1	-0.826	-0.924	62.052	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	398	HIS	0	-0.050	-0.017	58.884	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	399	LEU	0	-0.018	-0.025	58.495	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	400	ALA	0	-0.015	-0.025	57.962	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	401	ASP	-1	-0.880	-0.937	56.493	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	402	TYR	0	-0.033	-0.025	52.381	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	403	LEU	0	-0.029	-0.020	53.096	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	404	GLU	-1	-0.820	-0.887	52.220	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	405	ALA	0	0.045	0.024	50.137	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	406	TYR	0	0.040	0.030	47.101	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	407	TRP	0	0.010	0.005	47.902	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	408	LYS	1	0.923	0.912	46.730	0.068	0.068	0.000	0.000	0.000	0.000
300	A	409	ALA	0	0.024	0.015	44.261	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	410	THR	0	-0.061	-0.042	43.046	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	411	HIS	1	0.799	0.902	43.542	0.073	0.073	0.000	0.000	0.000	0.000
303	A	412	PRO	0	-0.037	0.031	42.128	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	413	PRO	0	-0.026	-0.008	40.756	0.000	0.000	0.000	0.000	0.000	0.000
305	A	414	SER	0	0.082	0.033	36.385	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	415	SER	0	-0.057	-0.010	38.949	0.002	0.002	0.000	0.000	0.000	0.000

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