FMO DATABASE

FMODB ID: 6NYRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4262899.671833
FMO2-HF: Nuclear repulsion	4141709.064754
FMO2-HF: Total energy	-121190.607079
FMO2-MP2: Total energy	-121545.820005

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.
-16.346	-13.848	14.746	-8.813	-8.431	-0.068

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 : 0.013 / 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	-0.838	-0.918	1.791	-19.421	-19.529	14.558	-7.869	-6.581	-0.072
4	A	37	ASP	-1	-0.926	-0.959	3.119	-0.770	0.068	0.044	-0.257	-0.625	0.000
5	A	38	ARG	1	0.820	0.889	2.883	2.468	4.236	0.144	-0.687	-1.225	0.004
6	A	39	GLU	-1	-0.804	-0.891	6.530	-0.506	-0.506	0.000	0.000	0.000	0.000
7	A	40	ALA	0	-0.028	-0.013	7.692	0.440	0.440	0.000	0.000	0.000	0.000
8	A	41	VAL	0	-0.002	-0.005	8.516	0.332	0.332	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.834	0.915	10.428	0.801	0.801	0.000	0.000	0.000	0.000
10	A	43	ARG	1	0.805	0.871	12.122	0.889	0.889	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.845	-0.907	13.274	-0.291	-0.291	0.000	0.000	0.000	0.000
12	A	45	ALA	0	0.004	-0.006	14.569	0.089	0.089	0.000	0.000	0.000	0.000
13	A	46	GLU	-1	-0.828	-0.896	16.284	-0.478	-0.478	0.000	0.000	0.000	0.000
14	A	47	ARG	1	0.868	0.922	16.186	0.510	0.510	0.000	0.000	0.000	0.000
15	A	48	GLN	0	-0.066	-0.044	18.733	0.074	0.074	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.004	0.009	20.561	0.037	0.037	0.000	0.000	0.000	0.000
17	A	50	GLN	0	0.056	0.017	22.184	0.039	0.039	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.031	-0.010	23.662	0.026	0.026	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.100	-0.071	25.190	0.012	0.012	0.000	0.000	0.000	0.000
20	A	53	LEU	0	-0.009	-0.003	26.581	0.018	0.018	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.825	-0.927	28.219	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.899	0.960	28.067	0.163	0.163	0.000	0.000	0.000	0.000
23	A	56	ALA	0	0.003	-0.007	31.262	0.012	0.012	0.000	0.000	0.000	0.000
24	A	57	LYS	1	0.803	0.921	31.748	0.171	0.171	0.000	0.000	0.000	0.000
25	A	58	THR	0	0.017	0.001	35.226	0.005	0.005	0.000	0.000	0.000	0.000
26	A	59	LYS	1	0.784	0.904	32.108	0.127	0.127	0.000	0.000	0.000	0.000
27	A	60	PRO	0	0.025	0.013	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	61	VAL	0	-0.022	-0.009	38.963	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.017	0.002	37.933	0.005	0.005	0.000	0.000	0.000	0.000
30	A	63	PHE	0	-0.036	-0.022	36.222	0.006	0.006	0.000	0.000	0.000	0.000
31	A	64	ALA	0	0.061	0.041	39.993	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.046	-0.028	38.588	0.005	0.005	0.000	0.000	0.000	0.000
33	A	66	ARG	1	0.931	0.964	41.811	0.059	0.059	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.022	-0.031	38.150	0.002	0.002	0.000	0.000	0.000	0.000
35	A	68	ASN	0	-0.071	-0.057	40.098	0.004	0.004	0.000	0.000	0.000	0.000
36	A	69	VAL	0	-0.043	-0.023	36.033	0.003	0.003	0.000	0.000	0.000	0.000
37	A	70	SER	0	0.009	0.018	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	71	TYR	0	-0.067	-0.070	26.417	0.001	0.001	0.000	0.000	0.000	0.000
39	A	72	SER	0	0.013	-0.010	30.213	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.027	0.015	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.053	-0.024	24.825	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	75	HIS	0	-0.019	-0.008	23.055	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	76	GLU	-1	-0.828	-0.888	20.884	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	77	ASP	-1	-0.797	-0.889	15.198	-0.580	-0.580	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.950	-0.981	16.470	-0.393	-0.393	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.034	-0.002	18.617	0.046	0.046	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.028	-0.011	20.179	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.005	-0.002	19.711	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	82	PRO	0	0.044	0.021	18.594	0.040	0.040	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.000	0.007	21.388	0.014	0.014	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.029	0.001	24.690	0.024	0.024	0.000	0.000	0.000	0.000
52	A	85	ALA	0	-0.011	-0.005	26.187	0.012	0.012	0.000	0.000	0.000	0.000
53	A	86	ILE	0	-0.039	-0.014	27.895	0.005	0.005	0.000	0.000	0.000	0.000
54	A	87	SER	0	-0.001	0.004	30.185	0.002	0.002	0.000	0.000	0.000	0.000
55	A	88	PHE	0	-0.049	-0.027	32.291	0.004	0.004	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.832	-0.926	35.858	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	90	ALA	0	-0.013	0.007	38.620	0.001	0.001	0.000	0.000	0.000	0.000
58	A	91	LYN	0	-0.041	-0.007	40.871	0.003	0.003	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.776	-0.884	39.589	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	93	PHE	0	-0.013	-0.019	41.767	0.004	0.004	0.000	0.000	0.000	0.000
61	A	94	LEU	0	-0.019	-0.001	35.732	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	95	HIS	0	0.040	0.006	38.570	0.004	0.004	0.000	0.000	0.000	0.000
63	A	96	VAL	0	-0.026	-0.002	34.287	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.841	0.909	34.642	0.116	0.116	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.811	-0.880	31.167	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.839	0.906	28.824	0.107	0.107	0.000	0.000	0.000	0.000
67	A	100	PHE	0	0.059	0.039	20.823	0.004	0.004	0.000	0.000	0.000	0.000
68	A	101	ASN	0	0.082	0.024	21.939	0.014	0.014	0.000	0.000	0.000	0.000
69	A	102	ASN	0	0.005	0.005	25.679	0.012	0.012	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.829	-0.891	24.452	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	104	TRP	0	0.007	0.010	22.546	0.012	0.012	0.000	0.000	0.000	0.000
72	A	105	TRP	0	-0.015	-0.021	27.336	0.010	0.010	0.000	0.000	0.000	0.000
73	A	106	ILE	0	0.033	0.023	27.537	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.050	0.011	31.024	0.013	0.013	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.845	0.906	33.651	0.100	0.100	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.013	-0.004	36.160	0.007	0.007	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.060	-0.023	38.171	0.001	0.001	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.902	0.949	39.586	0.107	0.107	0.000	0.000	0.000	0.000
79	A	112	GLU	-1	-0.890	-0.946	41.328	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	113	GLY	0	-0.005	-0.001	40.201	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	114	CYS	0	-0.093	-0.019	35.638	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	115	GLU	-1	-0.712	-0.825	32.822	-0.136	-0.136	0.000	0.000	0.000	0.000
83	A	116	ILE	0	-0.056	-0.038	31.887	0.002	0.002	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.052	0.021	29.496	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	118	PHE	0	0.000	-0.014	24.889	0.013	0.013	0.000	0.000	0.000	0.000
86	A	119	ILE	0	0.007	0.009	28.510	0.002	0.002	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.036	0.038	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	121	SER	0	0.011	-0.008	29.517	0.014	0.014	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.816	0.852	31.480	0.071	0.071	0.000	0.000	0.000	0.000
90	A	123	VAL	0	0.002	0.005	28.897	0.002	0.002	0.000	0.000	0.000	0.000
91	A	124	LYS	1	0.873	0.959	23.598	0.212	0.212	0.000	0.000	0.000	0.000
92	A	125	LEU	0	0.014	0.005	28.670	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLU	-1	-0.805	-0.867	31.219	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.005	-0.004	26.462	0.014	0.014	0.000	0.000	0.000	0.000
95	A	128	MET	0	0.003	0.007	26.282	0.003	0.003	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.818	0.896	28.244	0.076	0.076	0.000	0.000	0.000	0.000
97	A	130	LEU	0	0.031	0.008	29.826	0.005	0.005	0.000	0.000	0.000	0.000
98	A	131	GLN	0	0.012	0.002	24.185	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	132	HIS	0	0.002	0.009	27.787	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.826	-0.903	29.963	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	134	GLN	0	-0.058	-0.031	27.331	0.008	0.008	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.968	0.970	25.000	0.121	0.121	0.000	0.000	0.000	0.000
103	A	136	ALA	0	-0.030	-0.009	28.798	0.003	0.003	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.875	0.934	31.755	0.049	0.049	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.877	-0.925	26.092	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	139	PHE	0	-0.007	0.003	29.461	0.002	0.002	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.819	0.912	28.725	0.037	0.037	0.000	0.000	0.000	0.000
108	A	141	LEU	0	0.012	0.024	34.529	0.003	0.003	0.000	0.000	0.000	0.000
109	A	218	THR	0	0.005	-0.014	39.567	0.001	0.001	0.000	0.000	0.000	0.000
110	A	219	PRO	0	-0.015	-0.017	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	220	PRO	0	0.058	0.045	35.737	0.002	0.002	0.000	0.000	0.000	0.000
112	A	221	TYR	0	-0.033	-0.038	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	222	ASP	-1	-0.824	-0.890	40.027	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	223	VAL	0	-0.019	-0.008	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	224	VAL	0	0.017	0.010	44.074	0.005	0.005	0.000	0.000	0.000	0.000
116	A	225	PRO	0	0.000	0.014	45.696	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	226	SER	0	-0.024	-0.018	44.409	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	227	MET	0	-0.030	0.005	45.933	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	228	ARG	1	0.828	0.904	47.863	0.065	0.065	0.000	0.000	0.000	0.000
120	A	229	PRO	0	-0.011	0.015	50.542	0.001	0.001	0.000	0.000	0.000	0.000
121	A	230	VAL	0	0.027	0.012	54.065	0.001	0.001	0.000	0.000	0.000	0.000
122	A	231	VAL	0	-0.023	-0.018	56.817	0.002	0.002	0.000	0.000	0.000	0.000
123	A	232	LEU	0	0.036	0.037	59.749	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.055	-0.032	62.348	0.002	0.002	0.000	0.000	0.000	0.000
125	A	234	GLY	0	0.084	0.047	64.807	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	235	PRO	0	0.002	0.004	68.009	0.000	0.000	0.000	0.000	0.000	0.000
127	A	236	SER	0	-0.057	-0.054	70.364	0.001	0.001	0.000	0.000	0.000	0.000
128	A	237	LEU	0	-0.032	-0.010	70.370	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	238	LYS	1	0.852	0.937	64.788	0.036	0.036	0.000	0.000	0.000	0.000
130	A	239	GLY	0	-0.032	-0.014	71.655	0.001	0.001	0.000	0.000	0.000	0.000
131	A	240	TYR	0	-0.081	-0.057	74.755	0.001	0.001	0.000	0.000	0.000	0.000
132	A	241	GLU	-1	-0.820	-0.899	75.459	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	242	VAL	0	-0.014	-0.013	74.918	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	243	THR	0	-0.022	-0.019	70.319	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	244	ASP	-1	-0.770	-0.884	71.492	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.060	-0.037	71.963	0.000	0.000	0.000	0.000	0.000	0.000
137	A	246	MET	0	0.007	0.011	70.774	0.000	0.000	0.000	0.000	0.000	0.000
138	A	247	GLN	0	0.010	-0.009	66.518	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	248	LYS	1	0.873	0.928	67.517	0.030	0.030	0.000	0.000	0.000	0.000
140	A	249	ALA	0	-0.012	-0.002	68.899	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	250	LEU	0	0.057	0.026	64.808	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	251	PHE	0	0.008	-0.010	62.759	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	252	ASP	-1	-0.815	-0.895	64.776	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	253	PHE	0	0.022	0.023	62.244	0.000	0.000	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.009	0.000	59.656	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	255	LYS	1	0.832	0.897	61.069	0.035	0.035	0.000	0.000	0.000	0.000
147	A	256	HIS	0	-0.028	-0.008	62.286	0.000	0.000	0.000	0.000	0.000	0.000
148	A	257	ARG	1	0.783	0.884	56.749	0.052	0.052	0.000	0.000	0.000	0.000
149	A	258	PHE	0	-0.063	-0.035	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	259	GLU	-1	-0.863	-0.923	57.910	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	260	GLY	0	-0.041	-0.023	56.915	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	261	ARG	1	0.793	0.891	51.949	0.059	0.059	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.012	0.005	54.077	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	263	SER	0	-0.012	-0.009	55.915	0.002	0.002	0.000	0.000	0.000	0.000
155	A	264	ILE	0	-0.001	0.011	57.671	0.000	0.000	0.000	0.000	0.000	0.000
156	A	265	THR	0	-0.016	-0.007	58.925	0.002	0.002	0.000	0.000	0.000	0.000
157	A	266	ARG	1	0.805	0.872	61.691	0.030	0.030	0.000	0.000	0.000	0.000
158	A	267	VAL	0	-0.021	-0.008	60.387	0.000	0.000	0.000	0.000	0.000	0.000
159	A	268	THR	0	0.032	0.006	63.739	0.000	0.000	0.000	0.000	0.000	0.000
160	A	269	ALA	0	0.021	0.028	62.995	0.001	0.001	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.750	-0.834	63.957	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	271	ILE	0	0.021	0.000	58.614	0.000	0.000	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.040	-0.037	59.347	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	273	LEU	0	-0.054	-0.034	60.342	0.000	0.000	0.000	0.000	0.000	0.000
165	A	274	ALA	0	0.002	0.013	56.044	0.000	0.000	0.000	0.000	0.000	0.000
166	A	275	LYS	1	0.926	0.944	55.132	0.030	0.030	0.000	0.000	0.000	0.000
167	A	276	ARG	1	0.851	0.905	46.782	0.056	0.056	0.000	0.000	0.000	0.000
168	A	277	SER	0	0.009	0.000	51.274	0.000	0.000	0.000	0.000	0.000	0.000
169	A	278	VAL	0	-0.012	-0.012	52.250	0.001	0.001	0.000	0.000	0.000	0.000
170	A	279	LEU	0	-0.013	0.015	53.316	0.002	0.002	0.000	0.000	0.000	0.000
171	A	280	ASN	0	-0.045	-0.030	48.696	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	281	ASN	0	0.027	0.026	50.774	0.001	0.001	0.000	0.000	0.000	0.000
173	A	282	PRO	0	0.026	0.020	50.756	0.001	0.001	0.000	0.000	0.000	0.000
174	A	283	SER	0	-0.024	-0.009	53.653	0.002	0.002	0.000	0.000	0.000	0.000
175	A	284	LYS	1	1.019	0.994	56.423	0.015	0.015	0.000	0.000	0.000	0.000
176	A	285	HIS	0	0.017	0.001	59.713	0.000	0.000	0.000	0.000	0.000	0.000
177	A	286	ALA	0	0.031	0.021	58.097	0.000	0.000	0.000	0.000	0.000	0.000
178	A	287	ILE	0	-0.039	-0.023	60.243	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	288	ILE	0	-0.004	-0.009	63.426	0.000	0.000	0.000	0.000	0.000	0.000
180	A	289	GLU	-1	-0.901	-0.944	59.347	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	290	ARG	1	0.840	0.944	58.694	0.025	0.025	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.043	0.007	65.203	0.001	0.001	0.000	0.000	0.000	0.000
183	A	292	ASN	0	-0.054	-0.025	68.382	0.000	0.000	0.000	0.000	0.000	0.000
184	A	293	THR	0	-0.029	-0.014	65.461	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	294	ARG	1	0.858	0.934	66.687	0.027	0.027	0.000	0.000	0.000	0.000
186	A	295	SER	0	-0.001	-0.026	65.556	0.000	0.000	0.000	0.000	0.000	0.000
187	A	296	SER	0	0.034	0.020	64.597	0.000	0.000	0.000	0.000	0.000	0.000
188	A	297	LEU	0	0.041	0.000	59.486	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	298	ALA	0	-0.013	0.008	59.613	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	299	GLU	-1	-0.819	-0.892	59.880	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	300	VAL	0	0.002	-0.005	58.447	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	301	GLN	0	-0.010	-0.009	53.270	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	302	SER	0	0.031	0.018	55.799	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	303	GLU	-1	-0.829	-0.908	57.269	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	304	ILE	0	-0.047	-0.037	52.903	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	305	GLU	-1	-0.907	-0.962	51.960	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	306	ARG	1	0.821	0.895	53.005	0.035	0.035	0.000	0.000	0.000	0.000
198	A	307	ILE	0	-0.058	-0.025	53.421	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	308	PHE	0	-0.022	-0.020	46.730	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	309	GLU	-1	-0.787	-0.845	49.739	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	310	LEU	0	-0.065	-0.036	51.007	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	311	ALA	0	0.017	0.014	49.481	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	312	ARG	1	0.797	0.862	45.655	0.052	0.052	0.000	0.000	0.000	0.000
204	A	313	THR	0	-0.043	-0.029	46.032	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	314	LEU	0	-0.011	-0.016	43.118	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	315	GLN	0	0.002	0.004	47.801	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	316	LEU	0	0.012	-0.004	51.598	0.000	0.000	0.000	0.000	0.000	0.000
208	A	317	VAL	0	0.013	0.021	52.818	0.003	0.003	0.000	0.000	0.000	0.000
209	A	318	VAL	0	-0.015	-0.009	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	319	LEU	0	-0.017	-0.012	56.888	0.001	0.001	0.000	0.000	0.000	0.000
211	A	320	ASP	-1	-0.835	-0.898	60.542	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	321	ALA	0	0.019	0.001	62.178	0.001	0.001	0.000	0.000	0.000	0.000
213	A	322	ASP	-1	-0.799	-0.877	64.325	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.052	-0.051	64.935	0.000	0.000	0.000	0.000	0.000	0.000
215	A	324	ILE	0	-0.005	0.019	61.129	0.000	0.000	0.000	0.000	0.000	0.000
216	A	325	ASN	0	-0.002	-0.013	64.416	0.000	0.000	0.000	0.000	0.000	0.000
217	A	326	HIS	0	0.010	-0.017	62.838	0.000	0.000	0.000	0.000	0.000	0.000
218	A	327	PRO	0	0.100	0.063	58.437	0.000	0.000	0.000	0.000	0.000	0.000
219	A	328	ALA	0	0.007	0.012	58.556	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	329	GLN	0	-0.029	-0.019	58.819	0.000	0.000	0.000	0.000	0.000	0.000
221	A	330	LEU	0	0.077	0.039	56.449	0.000	0.000	0.000	0.000	0.000	0.000
222	A	331	SER	0	-0.030	-0.002	54.415	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	332	LYS	1	0.879	0.937	52.256	0.043	0.043	0.000	0.000	0.000	0.000
224	A	333	THR	0	-0.008	-0.005	53.544	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	SER	0	0.011	-0.006	49.582	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	335	LEU	0	0.029	0.011	49.641	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	336	ALA	0	-0.013	-0.004	48.893	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	337	PRO	0	0.019	0.008	50.874	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	338	ILE	0	-0.003	0.020	51.506	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	339	VAL	0	-0.051	-0.031	54.465	0.002	0.002	0.000	0.000	0.000	0.000
231	A	340	VAL	0	0.050	0.019	57.638	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	341	TYR	0	0.012	-0.004	60.373	0.002	0.002	0.000	0.000	0.000	0.000
233	A	342	VAL	0	0.030	0.021	63.264	0.000	0.000	0.000	0.000	0.000	0.000
234	A	343	LYS	1	0.839	0.903	65.682	0.040	0.040	0.000	0.000	0.000	0.000
235	A	344	ILE	0	0.011	-0.002	68.119	0.000	0.000	0.000	0.000	0.000	0.000
236	A	345	SER	0	0.046	0.013	69.060	0.001	0.001	0.000	0.000	0.000	0.000
237	A	346	SER	0	0.003	0.011	71.323	0.001	0.001	0.000	0.000	0.000	0.000
238	A	347	PRO	0	0.098	0.040	74.311	0.001	0.001	0.000	0.000	0.000	0.000
239	A	348	LYS	1	0.952	0.982	76.762	0.025	0.025	0.000	0.000	0.000	0.000
240	A	349	VAL	0	0.013	0.000	76.942	0.001	0.001	0.000	0.000	0.000	0.000
241	A	350	LEU	0	0.058	0.032	73.657	0.001	0.001	0.000	0.000	0.000	0.000
242	A	351	GLN	0	0.021	0.002	77.560	0.001	0.001	0.000	0.000	0.000	0.000
243	A	352	ARG	1	0.888	0.949	81.026	0.025	0.025	0.000	0.000	0.000	0.000
244	A	353	LEU	0	0.057	0.029	76.596	0.001	0.001	0.000	0.000	0.000	0.000
245	A	354	ILE	0	0.055	0.044	77.764	0.001	0.001	0.000	0.000	0.000	0.000
246	A	355	LYS	1	0.898	0.940	81.216	0.022	0.022	0.000	0.000	0.000	0.000
247	A	356	SER	0	-0.083	-0.044	81.916	0.001	0.001	0.000	0.000	0.000	0.000
248	A	357	ARG	1	0.881	0.936	80.147	0.025	0.025	0.000	0.000	0.000	0.000
249	A	358	GLY	0	0.046	0.035	84.061	0.000	0.000	0.000	0.000	0.000	0.000
250	A	359	LYS	1	0.861	0.909	86.384	0.019	0.019	0.000	0.000	0.000	0.000
251	A	360	SER	0	0.019	0.017	85.632	0.000	0.000	0.000	0.000	0.000	0.000
252	A	361	GLN	0	0.127	0.052	80.150	0.000	0.000	0.000	0.000	0.000	0.000
253	A	362	ALA	0	-0.006	-0.002	82.726	0.000	0.000	0.000	0.000	0.000	0.000
254	A	363	LYS	1	0.881	0.936	84.933	0.020	0.020	0.000	0.000	0.000	0.000
255	A	364	HIS	0	0.030	0.021	80.265	0.000	0.000	0.000	0.000	0.000	0.000
256	A	365	LEU	0	0.030	0.029	80.049	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	366	ASN	0	0.010	0.000	79.633	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	367	VAL	0	0.055	0.023	76.906	0.000	0.000	0.000	0.000	0.000	0.000
259	A	368	GLN	0	0.032	0.013	75.541	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	369	MET	0	-0.047	-0.011	74.901	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	370	VAL	0	0.041	0.027	73.656	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	371	ALA	0	-0.032	-0.014	71.362	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	372	ALA	0	0.022	0.012	70.123	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	373	ASP	-1	-0.893	-0.957	70.091	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	374	LYS	1	0.934	0.975	67.211	0.030	0.030	0.000	0.000	0.000	0.000
266	A	375	LEU	0	-0.021	-0.012	64.814	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	376	ALA	0	-0.013	0.004	65.464	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	377	GLN	0	-0.085	-0.032	66.512	0.000	0.000	0.000	0.000	0.000	0.000
269	A	378	CYS	0	-0.085	-0.025	60.751	0.000	0.000	0.000	0.000	0.000	0.000
270	A	379	PRO	0	0.008	0.008	58.206	0.000	0.000	0.000	0.000	0.000	0.000
271	A	380	PRO	0	0.033	-0.001	57.979	0.000	0.000	0.000	0.000	0.000	0.000
272	A	381	GLU	-1	-0.863	-0.940	53.774	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	382	LEU	0	-0.110	-0.052	54.244	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	383	PHE	0	-0.049	-0.038	56.643	0.002	0.002	0.000	0.000	0.000	0.000
275	A	384	ASP	-1	-0.764	-0.828	52.632	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	385	VAL	0	0.008	0.002	55.206	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	386	ILE	0	-0.041	-0.022	58.313	0.002	0.002	0.000	0.000	0.000	0.000
278	A	387	LEU	0	0.000	0.014	61.753	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	388	ASP	-1	-0.838	-0.914	64.547	-0.039	-0.039	0.000	0.000	0.000	0.000
280	A	389	GLU	-1	-0.782	-0.885	64.268	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	390	ASN	0	-0.100	-0.061	68.687	0.001	0.001	0.000	0.000	0.000	0.000
282	A	391	GLN	0	-0.079	-0.034	70.693	0.002	0.002	0.000	0.000	0.000	0.000
283	A	392	LEU	0	0.001	0.001	69.118	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	393	GLU	-1	-0.800	-0.901	68.292	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	394	ASP	-1	-0.860	-0.934	66.440	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	395	ALA	0	0.003	0.013	64.851	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	396	CYS	0	-0.082	-0.043	63.888	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	397	GLU	-1	-0.793	-0.902	61.954	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	398	HIS	0	-0.058	-0.024	58.957	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	399	LEU	0	-0.010	-0.010	58.682	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	400	ALA	0	-0.008	-0.011	58.088	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	401	ASP	-1	-0.800	-0.905	56.309	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	402	TYR	0	-0.055	-0.046	52.008	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	403	LEU	0	-0.007	-0.012	53.181	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	404	GLU	-1	-0.836	-0.887	52.310	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	405	ALA	0	0.025	0.017	50.314	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	406	TYR	0	0.028	0.016	46.816	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	407	TRP	0	0.018	0.018	48.082	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	408	LYS	1	0.905	0.932	46.784	0.069	0.069	0.000	0.000	0.000	0.000
300	A	409	ALA	0	-0.004	-0.006	44.508	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	410	THR	0	-0.050	-0.039	43.391	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	411	HIS	1	0.823	0.913	43.749	0.075	0.075	0.000	0.000	0.000	0.000
303	A	412	PRO	0	0.003	0.022	42.198	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	413	PRO	0	-0.002	-0.003	40.755	0.000	0.000	0.000	0.000	0.000	0.000
305	A	414	SER	0	0.016	-0.003	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	415	SER	0	-0.061	-0.024	38.528	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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