FMO DATABASE

FMODB ID: 7M26K

Calculation Name: 4N5Q-A-Xray372

Preferred Name: Transient receptor potential cation channel subfamily V member 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4N5Q

Chain ID: A

ChEMBL ID: CHEMBL3879838

UniProt ID: Q8K424

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3189431.232244
FMO2-HF: Nuclear repulsion	3089289.233626
FMO2-HF: Total energy	-100141.998618
FMO2-MP2: Total energy	-100430.526047

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:117:MET)

Summations of interaction energy for fragment #1(A:117:MET)

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.
-5.803	-2.246	8.934	-3.619	-8.871	-0.006

Interaction energy analysis for fragmet #1(A:117:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	119	LEU	0	0.051	0.039	1.936	-2.615	0.479	4.620	-2.808	-4.906	-0.001
4	A	120	LYS	1	0.875	0.949	3.656	-1.253	-0.871	0.013	-0.018	-0.376	0.000
5	A	121	LYS	1	0.949	0.962	5.570	0.052	0.052	0.000	0.000	0.000	0.000
6	A	122	ARG	1	0.893	0.943	6.164	0.013	0.013	0.000	0.000	0.000	0.000
7	A	123	ILE	0	0.055	0.046	7.620	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	124	PHE	0	-0.040	-0.035	9.657	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	125	ALA	0	-0.008	-0.006	11.060	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	126	ALA	0	0.056	0.030	12.186	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	127	VAL	0	-0.024	-0.018	13.930	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	128	SER	0	-0.052	-0.024	15.586	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	129	GLU	-1	-0.977	-0.986	16.402	0.127	0.127	0.000	0.000	0.000	0.000
14	A	130	GLY	0	-0.014	0.010	18.144	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	131	CYS	0	-0.044	-0.012	15.854	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	132	VAL	0	0.031	0.014	16.322	0.011	0.011	0.000	0.000	0.000	0.000
17	A	133	GLU	-1	-0.838	-0.945	17.262	0.084	0.084	0.000	0.000	0.000	0.000
18	A	134	GLU	-1	-0.770	-0.871	10.780	0.122	0.122	0.000	0.000	0.000	0.000
19	A	135	LEU	0	-0.029	-0.018	12.453	0.010	0.010	0.000	0.000	0.000	0.000
20	A	136	ARG	1	0.856	0.911	12.912	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.918	-0.947	12.151	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	138	LEU	0	-0.045	-0.024	7.367	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	139	LEU	0	-0.031	-0.021	8.484	0.110	0.110	0.000	0.000	0.000	0.000
24	A	140	GLN	0	-0.005	0.001	10.545	0.045	0.045	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.902	-0.953	5.623	-0.600	-0.600	0.000	0.000	0.000	0.000
26	A	142	LEU	0	-0.111	-0.061	6.059	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	143	GLN	0	0.032	0.003	7.130	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	144	ASP	-1	-0.851	-0.911	8.104	-0.508	-0.508	0.000	0.000	0.000	0.000
29	A	145	LEU	0	-0.137	-0.077	2.333	-0.962	-1.418	3.443	-0.498	-2.489	-0.007
30	A	146	CYS	0	-0.012	0.009	5.571	0.080	0.080	0.000	0.000	0.000	0.000
31	A	147	ARG	1	0.963	0.988	8.517	0.359	0.359	0.000	0.000	0.000	0.000
32	A	148	ARG	1	0.897	0.960	4.592	2.047	2.150	-0.001	-0.004	-0.098	0.000
33	A	149	ARG	1	0.983	0.989	8.461	0.422	0.422	0.000	0.000	0.000	0.000
34	A	150	ARG	1	0.832	0.906	8.119	0.021	0.021	0.000	0.000	0.000	0.000
35	A	151	GLY	0	-0.029	-0.017	9.817	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	152	LEU	0	0.009	0.020	11.103	0.026	0.026	0.000	0.000	0.000	0.000
37	A	153	ASP	-1	-0.794	-0.895	12.610	0.060	0.060	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.019	-0.006	11.977	0.050	0.050	0.000	0.000	0.000	0.000
39	A	155	PRO	0	0.121	0.062	12.634	0.080	0.080	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.773	-0.867	14.286	0.222	0.222	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.110	-0.069	4.816	0.305	0.305	0.000	0.000	0.000	0.000
42	A	158	LEU	0	0.022	-0.001	9.321	0.311	0.311	0.000	0.000	0.000	0.000
43	A	159	MET	0	0.069	0.046	10.867	0.100	0.100	0.000	0.000	0.000	0.000
44	A	160	HIS	0	0.011	0.020	9.490	0.070	0.070	0.000	0.000	0.000	0.000
45	A	161	LYS	1	0.818	0.917	3.135	-4.062	-3.628	0.859	-0.291	-1.002	0.002
46	A	162	LEU	0	0.022	0.013	8.107	0.004	0.004	0.000	0.000	0.000	0.000
47	A	163	THR	0	0.020	0.001	11.298	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	164	ALA	0	-0.084	-0.033	11.819	0.068	0.068	0.000	0.000	0.000	0.000
49	A	165	SER	0	-0.010	-0.020	12.428	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	166	ASP	-1	-0.887	-0.933	14.019	0.123	0.123	0.000	0.000	0.000	0.000
51	A	167	THR	0	0.035	0.012	16.329	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	168	GLY	0	0.081	0.058	16.845	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.843	0.930	16.413	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	170	THR	0	0.101	0.026	15.092	0.035	0.035	0.000	0.000	0.000	0.000
55	A	171	CYS	0	-0.023	-0.007	12.843	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	172	LEU	0	0.090	0.043	14.945	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	173	MET	0	0.012	0.041	18.480	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	174	LYS	1	0.867	0.931	15.253	-0.163	-0.163	0.000	0.000	0.000	0.000
59	A	175	ALA	0	0.011	0.010	18.104	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	176	LEU	0	-0.025	-0.006	19.517	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	177	LEU	0	-0.023	-0.016	20.527	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	178	ASN	0	-0.114	-0.059	20.049	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.006	0.012	22.501	0.002	0.002	0.000	0.000	0.000	0.000
64	A	180	ASN	0	0.050	0.016	21.159	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	181	PRO	0	0.003	-0.012	25.424	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	182	ASN	0	0.007	0.006	22.018	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	183	THR	0	0.040	0.027	22.426	0.001	0.001	0.000	0.000	0.000	0.000
68	A	184	LYS	1	0.901	0.942	23.108	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.807	-0.887	22.046	0.052	0.052	0.000	0.000	0.000	0.000
70	A	186	ILE	0	0.007	-0.001	17.741	0.003	0.003	0.000	0.000	0.000	0.000
71	A	187	VAL	0	0.015	-0.003	19.477	0.014	0.014	0.000	0.000	0.000	0.000
72	A	188	ARG	1	0.894	0.950	21.545	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	189	ILE	0	-0.024	-0.002	16.902	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	190	LEU	0	-0.025	-0.012	14.848	0.009	0.009	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.006	0.004	17.817	0.010	0.010	0.000	0.000	0.000	0.000
76	A	192	ALA	0	0.024	0.021	20.180	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	193	PHE	0	0.012	0.002	11.083	0.016	0.016	0.000	0.000	0.000	0.000
78	A	194	ALA	0	-0.002	-0.012	16.670	0.000	0.000	0.000	0.000	0.000	0.000
79	A	195	GLU	-1	-0.914	-0.960	17.725	0.050	0.050	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-0.983	-0.975	17.159	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	197	ASN	0	-0.100	-0.060	14.108	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	198	ASP	-1	-0.916	-0.939	17.082	0.042	0.042	0.000	0.000	0.000	0.000
83	A	199	ILE	0	-0.090	-0.060	14.854	0.016	0.016	0.000	0.000	0.000	0.000
84	A	200	LEU	0	0.009	0.008	19.289	0.021	0.021	0.000	0.000	0.000	0.000
85	A	201	ASP	-1	-0.835	-0.922	21.410	0.088	0.088	0.000	0.000	0.000	0.000
86	A	202	ARG	1	0.881	0.910	17.519	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	203	PHE	0	-0.054	-0.045	15.311	0.020	0.020	0.000	0.000	0.000	0.000
88	A	204	ILE	0	-0.087	-0.038	19.214	0.008	0.008	0.000	0.000	0.000	0.000
89	A	205	ASN	0	-0.020	-0.003	22.317	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	206	ALA	0	-0.036	0.002	19.552	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	207	GLU	-1	-0.902	-0.966	21.535	0.076	0.076	0.000	0.000	0.000	0.000
92	A	208	TYR	0	-0.078	-0.056	21.117	0.019	0.019	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.022	-0.016	20.194	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	210	GLU	-1	-0.965	-0.974	21.577	0.082	0.082	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.851	-0.940	23.206	0.067	0.067	0.000	0.000	0.000	0.000
96	A	212	ALA	0	-0.037	-0.007	26.902	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	213	TYR	0	-0.115	-0.054	24.366	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	214	GLU	-1	-0.927	-0.965	26.062	0.070	0.070	0.000	0.000	0.000	0.000
99	A	215	GLY	0	0.059	0.030	25.971	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	216	GLN	0	-0.072	-0.017	25.492	0.001	0.001	0.000	0.000	0.000	0.000
101	A	217	THR	0	0.102	0.046	24.320	0.010	0.010	0.000	0.000	0.000	0.000
102	A	218	ALA	0	0.001	-0.018	22.332	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	219	LEU	0	0.066	0.033	24.196	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	220	ASN	0	0.006	-0.006	27.847	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	221	ILE	0	-0.019	0.000	23.124	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	222	ALA	0	-0.015	-0.007	27.018	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	223	ILE	0	0.057	0.027	28.368	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	224	GLU	-1	-0.741	-0.847	30.203	0.060	0.060	0.000	0.000	0.000	0.000
109	A	225	ARG	1	0.742	0.865	25.547	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	226	ARG	1	0.808	0.909	30.807	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	227	GLN	0	-0.010	-0.006	28.212	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	228	GLY	0	0.067	0.037	31.257	0.002	0.002	0.000	0.000	0.000	0.000
113	A	229	ASP	-1	-0.845	-0.924	31.560	0.048	0.048	0.000	0.000	0.000	0.000
114	A	230	ILE	0	-0.038	-0.027	25.901	0.001	0.001	0.000	0.000	0.000	0.000
115	A	231	THR	0	0.018	-0.001	28.922	0.003	0.003	0.000	0.000	0.000	0.000
116	A	232	ALA	0	0.014	0.008	30.770	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	VAL	0	-0.049	-0.019	27.146	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	234	LEU	0	-0.015	-0.017	24.378	0.002	0.002	0.000	0.000	0.000	0.000
119	A	235	ILE	0	0.038	0.012	27.873	0.001	0.001	0.000	0.000	0.000	0.000
120	A	236	ALA	0	-0.037	-0.010	30.935	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	237	ALA	0	-0.057	-0.028	25.756	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	238	GLY	0	0.039	0.019	26.653	0.004	0.004	0.000	0.000	0.000	0.000
123	A	239	ALA	0	-0.063	-0.027	27.283	0.003	0.003	0.000	0.000	0.000	0.000
124	A	240	ASP	-1	-0.823	-0.916	28.202	0.048	0.048	0.000	0.000	0.000	0.000
125	A	241	VAL	0	-0.046	-0.029	30.499	0.002	0.002	0.000	0.000	0.000	0.000
126	A	242	ASN	0	-0.039	-0.029	33.555	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	243	ALA	0	0.054	0.050	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	244	HIS	1	0.830	0.908	32.049	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	245	ALA	0	-0.003	0.014	29.767	0.003	0.003	0.000	0.000	0.000	0.000
130	A	246	LYS	1	0.897	0.935	31.304	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	247	GLY	0	0.053	0.056	29.614	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	248	VAL	0	-0.066	-0.031	29.501	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	249	PHE	0	-0.012	-0.019	28.773	0.005	0.005	0.000	0.000	0.000	0.000
134	A	250	PHE	0	0.046	0.017	21.489	0.002	0.002	0.000	0.000	0.000	0.000
135	A	251	ASN	0	-0.044	-0.024	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	252	PRO	0	0.042	0.044	26.805	0.003	0.003	0.000	0.000	0.000	0.000
137	A	253	LYS	1	0.884	0.941	29.641	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	254	TYR	0	-0.093	-0.063	31.115	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	255	GLN	0	-0.032	0.001	34.052	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	256	HIS	0	0.047	0.020	34.111	0.003	0.003	0.000	0.000	0.000	0.000
141	A	257	GLU	-1	-0.828	-0.942	29.403	0.061	0.061	0.000	0.000	0.000	0.000
142	A	258	GLY	0	0.009	0.005	33.025	0.002	0.002	0.000	0.000	0.000	0.000
143	A	259	PHE	0	-0.070	-0.027	35.466	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	260	TYR	0	-0.071	-0.067	36.546	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	PHE	0	0.005	-0.006	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	262	GLY	0	0.030	0.008	39.377	0.000	0.000	0.000	0.000	0.000	0.000
147	A	263	GLU	-1	-0.848	-0.904	35.755	0.040	0.040	0.000	0.000	0.000	0.000
148	A	264	THR	0	0.069	0.029	35.471	0.000	0.000	0.000	0.000	0.000	0.000
149	A	265	PRO	0	0.083	0.040	32.569	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	266	LEU	0	0.028	0.022	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	267	ALA	0	0.030	0.002	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	268	LEU	0	0.011	0.023	32.776	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.026	0.023	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	270	ALA	0	0.021	-0.001	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	271	CYS	0	-0.033	-0.020	40.072	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.037	-0.024	36.561	0.000	0.000	0.000	0.000	0.000	0.000
157	A	273	ASN	0	-0.015	-0.014	39.795	0.000	0.000	0.000	0.000	0.000	0.000
158	A	274	GLN	0	-0.032	-0.037	35.028	0.000	0.000	0.000	0.000	0.000	0.000
159	A	275	PRO	0	0.072	0.027	40.221	0.001	0.001	0.000	0.000	0.000	0.000
160	A	276	GLU	-1	-0.908	-0.949	39.693	0.030	0.030	0.000	0.000	0.000	0.000
161	A	277	ILE	0	-0.009	-0.009	34.559	0.000	0.000	0.000	0.000	0.000	0.000
162	A	278	VAL	0	-0.003	-0.003	38.323	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	GLN	0	-0.006	-0.017	40.884	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	280	LEU	0	0.013	0.019	35.608	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	281	LEU	0	-0.022	-0.020	35.018	0.000	0.000	0.000	0.000	0.000	0.000
166	A	282	MET	0	-0.035	-0.007	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	283	GLU	-1	-0.854	-0.894	41.634	0.023	0.023	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.043	-0.012	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.875	-0.955	39.745	0.023	0.023	0.000	0.000	0.000	0.000
170	A	286	GLN	0	-0.064	-0.021	35.622	0.001	0.001	0.000	0.000	0.000	0.000
171	A	287	THR	0	-0.060	-0.039	38.214	0.003	0.003	0.000	0.000	0.000	0.000
172	A	288	ASP	-1	-0.812	-0.890	39.116	0.028	0.028	0.000	0.000	0.000	0.000
173	A	289	ILE	0	0.000	-0.022	41.240	0.001	0.001	0.000	0.000	0.000	0.000
174	A	290	THR	0	-0.072	-0.032	43.596	0.000	0.000	0.000	0.000	0.000	0.000
175	A	291	SER	0	-0.026	-0.016	40.487	0.000	0.000	0.000	0.000	0.000	0.000
176	A	292	GLN	0	-0.121	-0.075	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	293	ASP	-1	-0.725	-0.828	39.497	0.035	0.035	0.000	0.000	0.000	0.000
178	A	294	SER	0	-0.090	-0.066	38.769	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	295	ARG	1	0.898	0.946	40.665	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	296	GLY	0	0.057	0.028	43.741	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	297	ASN	0	-0.053	-0.036	43.985	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	298	ASN	0	0.113	0.066	43.719	0.002	0.002	0.000	0.000	0.000	0.000
183	A	299	ILE	0	0.058	0.019	42.001	0.000	0.000	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.025	0.010	44.434	0.000	0.000	0.000	0.000	0.000	0.000
185	A	301	HIS	0	-0.024	-0.012	46.680	0.001	0.001	0.000	0.000	0.000	0.000
186	A	302	ALA	0	0.009	0.012	42.603	0.000	0.000	0.000	0.000	0.000	0.000
187	A	303	LEU	0	0.038	0.017	44.693	0.000	0.000	0.000	0.000	0.000	0.000
188	A	304	VAL	0	-0.035	-0.003	46.469	0.000	0.000	0.000	0.000	0.000	0.000
189	A	305	THR	0	-0.086	-0.063	44.856	0.000	0.000	0.000	0.000	0.000	0.000
190	A	306	VAL	0	-0.024	-0.017	42.784	0.000	0.000	0.000	0.000	0.000	0.000
191	A	307	ALA	0	-0.037	0.000	45.859	0.000	0.000	0.000	0.000	0.000	0.000
192	A	308	GLU	-1	-0.852	-0.929	49.354	0.024	0.024	0.000	0.000	0.000	0.000
193	A	309	ASP	-1	-0.856	-0.907	51.357	0.020	0.020	0.000	0.000	0.000	0.000
194	A	310	PHE	0	-0.046	-0.025	48.384	0.000	0.000	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.868	0.904	53.125	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	312	THR	0	-0.006	-0.006	49.612	0.000	0.000	0.000	0.000	0.000	0.000
197	A	313	GLN	0	0.073	0.049	47.520	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASN	0	-0.009	0.008	49.762	0.001	0.001	0.000	0.000	0.000	0.000
199	A	315	ASP	-1	-0.818	-0.918	50.300	0.024	0.024	0.000	0.000	0.000	0.000
200	A	316	PHE	0	-0.011	0.004	44.090	0.000	0.000	0.000	0.000	0.000	0.000
201	A	317	VAL	0	0.043	0.032	46.691	0.000	0.000	0.000	0.000	0.000	0.000
202	A	318	LYS	1	0.845	0.908	48.794	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	319	ARG	1	0.845	0.909	48.883	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	320	MET	0	-0.026	0.011	43.647	0.000	0.000	0.000	0.000	0.000	0.000
205	A	321	TYR	0	-0.048	-0.048	48.090	0.000	0.000	0.000	0.000	0.000	0.000
206	A	322	ASP	-1	-0.874	-0.940	50.101	0.019	0.019	0.000	0.000	0.000	0.000
207	A	323	MET	0	-0.040	-0.007	44.825	0.000	0.000	0.000	0.000	0.000	0.000
208	A	324	ILE	0	0.016	-0.003	44.748	0.000	0.000	0.000	0.000	0.000	0.000
209	A	325	LEU	0	-0.042	0.016	48.224	0.000	0.000	0.000	0.000	0.000	0.000
210	A	326	LEU	0	-0.036	-0.004	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	327	ARG	1	0.761	0.852	46.405	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	328	SER	0	-0.018	-0.016	47.454	0.000	0.000	0.000	0.000	0.000	0.000
213	A	329	GLY	0	0.017	0.020	48.995	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	330	ASN	0	-0.039	-0.035	47.983	0.000	0.000	0.000	0.000	0.000	0.000
215	A	331	TRP	0	0.057	0.005	51.185	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	GLU	-1	-0.815	-0.896	50.667	0.020	0.020	0.000	0.000	0.000	0.000
217	A	333	LEU	0	0.004	-0.002	46.989	0.000	0.000	0.000	0.000	0.000	0.000
218	A	334	GLU	-1	-0.771	-0.877	50.947	0.020	0.020	0.000	0.000	0.000	0.000
219	A	335	THR	0	-0.106	-0.054	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	336	MET	0	-0.007	0.013	48.164	0.000	0.000	0.000	0.000	0.000	0.000
221	A	337	ARG	1	0.806	0.870	52.211	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	338	ASN	0	0.034	0.013	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	339	ASN	0	0.018	-0.008	44.809	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	340	ASP	-1	-0.943	-0.949	49.105	0.022	0.022	0.000	0.000	0.000	0.000
225	A	341	GLY	0	-0.003	-0.007	51.994	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.062	-0.017	51.986	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	343	THR	0	0.045	0.042	52.371	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	PRO	0	0.053	0.037	50.687	0.000	0.000	0.000	0.000	0.000	0.000
229	A	345	LEU	0	0.063	0.030	52.597	0.000	0.000	0.000	0.000	0.000	0.000
230	A	346	GLN	0	0.030	0.012	55.982	0.000	0.000	0.000	0.000	0.000	0.000
231	A	347	LEU	0	-0.003	0.017	48.634	0.000	0.000	0.000	0.000	0.000	0.000
232	A	348	ALA	0	0.044	0.014	53.325	0.000	0.000	0.000	0.000	0.000	0.000
233	A	349	ALA	0	-0.020	-0.013	54.466	0.000	0.000	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.830	0.918	53.001	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	351	MET	0	-0.069	-0.038	48.398	0.000	0.000	0.000	0.000	0.000	0.000
236	A	352	GLY	0	0.000	0.018	53.943	0.000	0.000	0.000	0.000	0.000	0.000
237	A	353	LYS	1	0.822	0.904	48.624	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	354	ALA	0	0.021	-0.005	55.631	0.000	0.000	0.000	0.000	0.000	0.000
239	A	355	GLU	-1	-0.858	-0.911	56.060	0.020	0.020	0.000	0.000	0.000	0.000
240	A	356	ILE	0	0.035	0.016	51.971	0.000	0.000	0.000	0.000	0.000	0.000
241	A	357	LEU	0	0.020	0.021	55.200	0.000	0.000	0.000	0.000	0.000	0.000
242	A	358	LYS	1	0.928	0.950	57.751	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	359	TYR	0	-0.006	0.012	54.188	0.000	0.000	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.046	0.021	53.471	0.000	0.000	0.000	0.000	0.000	0.000
245	A	361	LEU	0	-0.010	-0.004	57.636	0.000	0.000	0.000	0.000	0.000	0.000
246	A	362	SER	0	-0.111	-0.057	59.966	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	363	ARG	1	0.821	0.883	55.786	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	364	GLU	-1	-0.965	-0.973	60.562	0.015	0.015	0.000	0.000	0.000	0.000
249	A	365	ILE	0	-0.105	-0.033	63.496	-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:117:MET)