FMO DATABASE

FMODB ID: 2LJNR

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	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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3195426.421365
FMO2-HF: Nuclear repulsion	3095283.675365
FMO2-HF: Total energy	-100142.746001
FMO2-MP2: Total energy	-100431.068504

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.
-6.052	-1.144	6.381	-3.25	-8.037	-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 : 0.014 / 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	0.043	0.041	2.322	-3.471	0.913	2.048	-2.406	-4.026	-0.002
4	A	120	LYS	1	0.883	0.946	3.572	-0.889	-0.535	0.006	-0.029	-0.330	0.000
5	A	121	LYS	1	0.929	0.959	5.440	0.226	0.226	0.000	0.000	0.000	0.000
6	A	122	ARG	1	0.839	0.923	6.545	0.007	0.007	0.000	0.000	0.000	0.000
7	A	123	ILE	0	0.050	0.030	7.459	0.014	0.014	0.000	0.000	0.000	0.000
8	A	124	PHE	0	-0.022	-0.027	9.609	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	125	ALA	0	-0.014	0.009	11.177	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	126	ALA	0	0.067	0.030	12.382	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	127	VAL	0	-0.027	-0.020	13.701	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	128	SER	0	-0.050	-0.027	15.778	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	129	GLU	-1	-0.956	-0.983	16.003	0.126	0.126	0.000	0.000	0.000	0.000
14	A	130	GLY	0	-0.007	0.011	18.242	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	131	CYS	0	-0.037	-0.009	15.902	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	132	VAL	0	0.037	0.017	16.595	0.009	0.009	0.000	0.000	0.000	0.000
17	A	133	GLU	-1	-0.844	-0.933	17.762	0.093	0.093	0.000	0.000	0.000	0.000
18	A	134	GLU	-1	-0.765	-0.883	11.041	0.151	0.151	0.000	0.000	0.000	0.000
19	A	135	LEU	0	-0.033	-0.020	12.660	0.011	0.011	0.000	0.000	0.000	0.000
20	A	136	ARG	1	0.859	0.912	13.362	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.929	-0.951	12.456	0.015	0.015	0.000	0.000	0.000	0.000
22	A	138	LEU	0	-0.052	-0.034	7.778	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	139	LEU	0	-0.020	-0.016	8.950	0.124	0.124	0.000	0.000	0.000	0.000
24	A	140	GLN	0	0.004	0.004	11.019	0.036	0.036	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.891	-0.955	5.961	-0.365	-0.365	0.000	0.000	0.000	0.000
26	A	142	LEU	0	-0.098	-0.052	6.245	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	143	GLN	0	0.056	0.030	7.466	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	144	ASP	-1	-0.833	-0.905	8.748	-0.368	-0.368	0.000	0.000	0.000	0.000
29	A	145	LEU	0	-0.117	-0.055	2.342	-1.016	-1.303	3.148	-0.452	-2.409	-0.007
30	A	146	CYS	0	-0.005	0.002	5.696	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	147	ARG	1	0.967	0.986	8.315	0.303	0.303	0.000	0.000	0.000	0.000
32	A	148	ARG	1	0.849	0.931	5.032	1.681	1.681	0.000	0.000	0.000	0.000
33	A	149	ARG	1	0.972	0.979	8.410	0.476	0.476	0.000	0.000	0.000	0.000
34	A	150	ARG	1	0.829	0.907	7.615	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	151	GLY	0	-0.019	-0.011	9.267	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	152	LEU	0	0.013	0.020	10.651	0.042	0.042	0.000	0.000	0.000	0.000
37	A	153	ASP	-1	-0.796	-0.896	12.252	0.041	0.041	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.016	-0.005	11.849	0.044	0.044	0.000	0.000	0.000	0.000
39	A	155	PRO	0	0.122	0.060	12.323	0.082	0.082	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.792	-0.872	13.950	0.196	0.196	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.090	-0.056	4.375	0.214	0.338	-0.001	-0.007	-0.115	0.000
42	A	158	LEU	0	0.030	0.007	8.956	0.334	0.334	0.000	0.000	0.000	0.000
43	A	159	MET	0	0.056	0.040	10.781	0.093	0.093	0.000	0.000	0.000	0.000
44	A	160	HIS	0	-0.009	0.007	9.382	0.119	0.119	0.000	0.000	0.000	0.000
45	A	161	LYS	1	0.827	0.911	3.053	-3.982	-3.649	1.180	-0.356	-1.157	0.003
46	A	162	LEU	0	0.038	0.026	7.960	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	163	THR	0	0.022	0.002	11.387	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	164	ALA	0	-0.071	-0.020	11.833	0.053	0.053	0.000	0.000	0.000	0.000
49	A	165	SER	0	0.019	-0.011	12.108	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	166	ASP	-1	-0.891	-0.930	13.976	0.084	0.084	0.000	0.000	0.000	0.000
51	A	167	THR	0	0.010	-0.006	16.158	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	168	GLY	0	0.073	0.058	16.953	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.843	0.928	15.837	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	170	THR	0	0.088	0.016	15.058	0.026	0.026	0.000	0.000	0.000	0.000
55	A	171	CYS	0	-0.039	-0.013	12.599	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	172	LEU	0	0.081	0.043	14.698	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	173	MET	0	0.006	0.052	18.308	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	174	LYS	1	0.858	0.942	15.005	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	175	ALA	0	0.015	0.006	17.879	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	176	LEU	0	-0.013	-0.003	19.429	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	177	LEU	0	0.012	-0.002	20.351	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	178	ASN	0	-0.136	-0.067	20.209	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.005	0.009	22.514	0.002	0.002	0.000	0.000	0.000	0.000
64	A	180	ASN	0	0.039	0.015	20.996	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	181	PRO	0	-0.001	-0.009	25.206	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	182	ASN	0	0.011	0.008	22.047	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	183	THR	0	0.038	0.026	22.220	0.002	0.002	0.000	0.000	0.000	0.000
68	A	184	LYS	1	0.890	0.922	23.163	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.804	-0.862	22.241	0.053	0.053	0.000	0.000	0.000	0.000
70	A	186	ILE	0	-0.002	-0.012	18.061	0.002	0.002	0.000	0.000	0.000	0.000
71	A	187	VAL	0	0.020	0.011	19.350	0.011	0.011	0.000	0.000	0.000	0.000
72	A	188	ARG	1	0.856	0.911	21.370	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	189	ILE	0	-0.043	-0.006	17.038	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	190	LEU	0	-0.016	-0.015	14.682	0.008	0.008	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.009	0.005	17.797	0.010	0.010	0.000	0.000	0.000	0.000
76	A	192	ALA	0	0.022	0.016	20.628	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	193	PHE	0	0.014	-0.002	11.357	0.013	0.013	0.000	0.000	0.000	0.000
78	A	194	ALA	0	-0.008	-0.004	16.654	0.008	0.008	0.000	0.000	0.000	0.000
79	A	195	GLU	-1	-0.901	-0.957	17.865	0.052	0.052	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-1.000	-0.992	17.222	0.006	0.006	0.000	0.000	0.000	0.000
81	A	197	ASN	0	-0.090	-0.050	14.201	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	198	ASP	-1	-0.920	-0.946	17.155	0.046	0.046	0.000	0.000	0.000	0.000
83	A	199	ILE	0	-0.081	-0.053	14.798	0.013	0.013	0.000	0.000	0.000	0.000
84	A	200	LEU	0	-0.006	0.007	19.257	0.016	0.016	0.000	0.000	0.000	0.000
85	A	201	ASP	-1	-0.807	-0.910	21.368	0.080	0.080	0.000	0.000	0.000	0.000
86	A	202	ARG	1	0.862	0.905	17.182	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	203	PHE	0	-0.024	-0.028	15.394	0.021	0.021	0.000	0.000	0.000	0.000
88	A	204	ILE	0	-0.084	-0.032	19.068	0.005	0.005	0.000	0.000	0.000	0.000
89	A	205	ASN	0	-0.036	-0.024	22.403	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	206	ALA	0	-0.019	0.008	19.572	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	207	GLU	-1	-0.914	-0.982	21.532	0.062	0.062	0.000	0.000	0.000	0.000
92	A	208	TYR	0	-0.066	-0.045	20.608	0.017	0.017	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.024	-0.012	20.253	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	210	GLU	-1	-0.947	-0.972	21.455	0.061	0.061	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.872	-0.935	23.093	0.046	0.046	0.000	0.000	0.000	0.000
96	A	212	ALA	0	-0.041	-0.015	26.620	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	213	TYR	0	-0.110	-0.081	24.395	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	214	GLU	-1	-0.927	-0.959	26.137	0.052	0.052	0.000	0.000	0.000	0.000
99	A	215	GLY	0	0.092	0.043	26.029	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	216	GLN	0	-0.077	-0.033	25.486	0.002	0.002	0.000	0.000	0.000	0.000
101	A	217	THR	0	0.081	0.046	24.289	0.009	0.009	0.000	0.000	0.000	0.000
102	A	218	ALA	0	0.003	-0.013	22.099	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	219	LEU	0	0.033	0.014	23.958	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	220	ASN	0	0.010	-0.004	27.667	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	221	ILE	0	-0.006	0.005	22.941	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	222	ALA	0	-0.018	-0.008	26.836	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	223	ILE	0	0.027	0.020	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	224	GLU	-1	-0.735	-0.852	29.754	0.052	0.052	0.000	0.000	0.000	0.000
109	A	225	ARG	1	0.712	0.841	25.372	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	226	ARG	1	0.832	0.925	30.504	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	227	GLN	0	0.011	0.014	28.086	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	228	GLY	0	0.054	0.025	31.079	0.002	0.002	0.000	0.000	0.000	0.000
113	A	229	ASP	-1	-0.811	-0.889	31.705	0.049	0.049	0.000	0.000	0.000	0.000
114	A	230	ILE	0	-0.029	-0.030	25.919	0.001	0.001	0.000	0.000	0.000	0.000
115	A	231	THR	0	0.000	-0.014	28.776	0.003	0.003	0.000	0.000	0.000	0.000
116	A	232	ALA	0	0.017	0.012	30.623	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	VAL	0	-0.045	-0.019	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	234	LEU	0	-0.023	-0.017	24.307	0.002	0.002	0.000	0.000	0.000	0.000
119	A	235	ILE	0	0.035	0.010	27.950	0.001	0.001	0.000	0.000	0.000	0.000
120	A	236	ALA	0	-0.034	-0.012	31.023	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	237	ALA	0	-0.052	-0.023	25.595	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	238	GLY	0	0.042	0.020	26.424	0.005	0.005	0.000	0.000	0.000	0.000
123	A	239	ALA	0	-0.055	-0.025	27.286	0.002	0.002	0.000	0.000	0.000	0.000
124	A	240	ASP	-1	-0.820	-0.919	28.240	0.040	0.040	0.000	0.000	0.000	0.000
125	A	241	VAL	0	-0.023	-0.014	30.642	0.002	0.002	0.000	0.000	0.000	0.000
126	A	242	ASN	0	-0.049	-0.029	33.494	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	243	ALA	0	0.039	0.034	29.771	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	244	HIS	1	0.786	0.876	31.857	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	245	ALA	0	-0.014	0.013	29.724	0.000	0.000	0.000	0.000	0.000	0.000
130	A	246	LYS	1	0.846	0.913	30.819	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	247	GLY	0	0.023	0.037	29.384	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	248	VAL	0	-0.026	-0.009	29.108	0.000	0.000	0.000	0.000	0.000	0.000
133	A	249	PHE	0	-0.013	-0.021	28.780	0.004	0.004	0.000	0.000	0.000	0.000
134	A	250	PHE	0	0.026	0.002	21.290	0.001	0.001	0.000	0.000	0.000	0.000
135	A	251	ASN	0	-0.027	-0.009	24.496	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	252	PRO	0	0.016	0.028	26.818	0.003	0.003	0.000	0.000	0.000	0.000
137	A	253	LYS	1	0.901	0.945	29.449	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	254	TYR	0	-0.108	-0.060	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	255	GLN	0	-0.016	0.004	33.787	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	256	HIS	0	0.040	0.016	33.990	0.002	0.002	0.000	0.000	0.000	0.000
141	A	257	GLU	-1	-0.821	-0.913	29.009	0.050	0.050	0.000	0.000	0.000	0.000
142	A	258	GLY	0	0.022	0.011	32.675	0.001	0.001	0.000	0.000	0.000	0.000
143	A	259	PHE	0	-0.075	-0.028	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	260	TYR	0	-0.040	-0.056	36.236	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	PHE	0	-0.002	-0.013	33.405	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	262	GLY	0	0.018	0.004	39.247	0.000	0.000	0.000	0.000	0.000	0.000
147	A	263	GLU	-1	-0.819	-0.889	35.672	0.032	0.032	0.000	0.000	0.000	0.000
148	A	264	THR	0	0.076	0.042	35.184	0.001	0.001	0.000	0.000	0.000	0.000
149	A	265	PRO	0	0.042	0.022	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	266	LEU	0	0.032	0.028	34.646	0.000	0.000	0.000	0.000	0.000	0.000
151	A	267	ALA	0	0.039	0.013	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	268	LEU	0	0.018	0.022	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.026	0.030	36.729	0.000	0.000	0.000	0.000	0.000	0.000
154	A	270	ALA	0	0.017	0.000	37.998	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	271	CYS	0	-0.047	-0.032	39.826	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.029	-0.022	36.383	0.000	0.000	0.000	0.000	0.000	0.000
157	A	273	ASN	0	-0.015	-0.012	39.598	0.000	0.000	0.000	0.000	0.000	0.000
158	A	274	GLN	0	-0.034	-0.041	34.852	0.001	0.001	0.000	0.000	0.000	0.000
159	A	275	PRO	0	0.041	0.020	39.976	0.001	0.001	0.000	0.000	0.000	0.000
160	A	276	GLU	-1	-0.842	-0.923	39.612	0.027	0.027	0.000	0.000	0.000	0.000
161	A	277	ILE	0	-0.011	-0.001	34.396	0.000	0.000	0.000	0.000	0.000	0.000
162	A	278	VAL	0	0.012	-0.002	38.071	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	GLN	0	-0.021	-0.016	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	280	LEU	0	0.013	0.009	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	281	LEU	0	-0.020	-0.011	34.869	0.000	0.000	0.000	0.000	0.000	0.000
166	A	282	MET	0	-0.024	0.007	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	283	GLU	-1	-0.884	-0.908	41.254	0.021	0.021	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.021	-0.011	35.608	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.873	-0.945	40.021	0.020	0.020	0.000	0.000	0.000	0.000
170	A	286	GLN	0	-0.087	-0.033	35.594	0.001	0.001	0.000	0.000	0.000	0.000
171	A	287	THR	0	-0.040	-0.038	37.604	0.003	0.003	0.000	0.000	0.000	0.000
172	A	288	ASP	-1	-0.779	-0.857	39.051	0.023	0.023	0.000	0.000	0.000	0.000
173	A	289	ILE	0	-0.010	-0.021	41.087	0.001	0.001	0.000	0.000	0.000	0.000
174	A	290	THR	0	-0.085	-0.052	43.424	0.000	0.000	0.000	0.000	0.000	0.000
175	A	291	SER	0	-0.047	-0.027	40.330	0.000	0.000	0.000	0.000	0.000	0.000
176	A	292	GLN	0	-0.080	-0.057	42.388	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	293	ASP	-1	-0.708	-0.818	39.533	0.028	0.028	0.000	0.000	0.000	0.000
178	A	294	SER	0	-0.055	-0.071	38.521	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	295	ARG	1	0.882	0.947	40.563	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	296	GLY	0	0.061	0.033	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	297	ASN	0	-0.061	-0.039	43.901	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	298	ASN	0	0.088	0.046	43.644	0.002	0.002	0.000	0.000	0.000	0.000
183	A	299	ILE	0	0.061	0.021	41.902	0.000	0.000	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.026	0.017	44.274	0.000	0.000	0.000	0.000	0.000	0.000
185	A	301	HIS	0	-0.031	-0.022	46.576	0.000	0.000	0.000	0.000	0.000	0.000
186	A	302	ALA	0	0.016	0.016	42.397	0.000	0.000	0.000	0.000	0.000	0.000
187	A	303	LEU	0	0.039	0.028	44.389	0.000	0.000	0.000	0.000	0.000	0.000
188	A	304	VAL	0	-0.027	0.001	46.220	0.000	0.000	0.000	0.000	0.000	0.000
189	A	305	THR	0	-0.077	-0.066	44.591	0.000	0.000	0.000	0.000	0.000	0.000
190	A	306	VAL	0	-0.025	-0.009	42.460	0.000	0.000	0.000	0.000	0.000	0.000
191	A	307	ALA	0	0.002	0.014	45.696	0.000	0.000	0.000	0.000	0.000	0.000
192	A	308	GLU	-1	-0.842	-0.927	49.197	0.021	0.021	0.000	0.000	0.000	0.000
193	A	309	ASP	-1	-0.859	-0.902	51.366	0.017	0.017	0.000	0.000	0.000	0.000
194	A	310	PHE	0	-0.040	-0.015	48.157	0.000	0.000	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.849	0.900	53.394	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	312	THR	0	-0.008	-0.007	49.688	0.000	0.000	0.000	0.000	0.000	0.000
197	A	313	GLN	0	0.050	0.028	47.299	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASN	0	-0.038	-0.018	49.684	0.001	0.001	0.000	0.000	0.000	0.000
199	A	315	ASP	-1	-0.832	-0.923	50.681	0.022	0.022	0.000	0.000	0.000	0.000
200	A	316	PHE	0	0.016	0.010	44.077	0.000	0.000	0.000	0.000	0.000	0.000
201	A	317	VAL	0	0.029	0.034	46.511	0.000	0.000	0.000	0.000	0.000	0.000
202	A	318	LYS	1	0.836	0.903	48.509	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	319	ARG	1	0.874	0.917	48.573	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	320	MET	0	-0.032	0.012	43.356	0.000	0.000	0.000	0.000	0.000	0.000
205	A	321	TYR	0	-0.037	-0.053	47.749	0.000	0.000	0.000	0.000	0.000	0.000
206	A	322	ASP	-1	-0.879	-0.929	49.674	0.017	0.017	0.000	0.000	0.000	0.000
207	A	323	MET	0	-0.048	-0.010	44.552	0.000	0.000	0.000	0.000	0.000	0.000
208	A	324	ILE	0	0.017	-0.006	44.621	0.000	0.000	0.000	0.000	0.000	0.000
209	A	325	LEU	0	-0.042	0.013	47.867	0.000	0.000	0.000	0.000	0.000	0.000
210	A	326	LEU	0	-0.020	-0.007	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	327	ARG	1	0.737	0.836	46.081	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	328	SER	0	-0.007	-0.008	47.292	0.000	0.000	0.000	0.000	0.000	0.000
213	A	329	GLY	0	-0.006	0.005	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	330	ASN	0	-0.001	-0.010	47.680	0.000	0.000	0.000	0.000	0.000	0.000
215	A	331	TRP	0	0.031	-0.009	50.933	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	GLU	-1	-0.813	-0.891	50.479	0.017	0.017	0.000	0.000	0.000	0.000
217	A	333	LEU	0	0.018	0.013	46.708	0.000	0.000	0.000	0.000	0.000	0.000
218	A	334	GLU	-1	-0.756	-0.851	50.751	0.017	0.017	0.000	0.000	0.000	0.000
219	A	335	THR	0	-0.126	-0.074	53.765	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	336	MET	0	-0.003	0.002	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	337	ARG	1	0.812	0.877	51.516	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	338	ASN	0	0.019	0.018	47.707	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	339	ASN	0	0.031	0.000	44.819	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	340	ASP	-1	-0.940	-0.947	49.105	0.017	0.017	0.000	0.000	0.000	0.000
225	A	341	GLY	0	0.007	0.008	51.824	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.063	-0.024	51.627	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	343	THR	0	0.074	0.057	52.264	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	PRO	0	0.040	0.021	50.468	0.000	0.000	0.000	0.000	0.000	0.000
229	A	345	LEU	0	0.062	0.035	52.387	0.000	0.000	0.000	0.000	0.000	0.000
230	A	346	GLN	0	0.019	0.006	55.894	0.000	0.000	0.000	0.000	0.000	0.000
231	A	347	LEU	0	-0.003	0.012	48.438	0.000	0.000	0.000	0.000	0.000	0.000
232	A	348	ALA	0	0.032	0.007	53.106	0.000	0.000	0.000	0.000	0.000	0.000
233	A	349	ALA	0	-0.024	-0.016	54.339	0.000	0.000	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.831	0.914	52.638	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	351	MET	0	-0.054	-0.025	48.094	0.000	0.000	0.000	0.000	0.000	0.000
236	A	352	GLY	0	0.004	0.012	53.614	0.000	0.000	0.000	0.000	0.000	0.000
237	A	353	LYS	1	0.802	0.906	48.369	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	354	ALA	0	0.055	0.015	55.435	0.000	0.000	0.000	0.000	0.000	0.000
239	A	355	GLU	-1	-0.877	-0.942	56.237	0.018	0.018	0.000	0.000	0.000	0.000
240	A	356	ILE	0	0.023	0.011	51.962	0.000	0.000	0.000	0.000	0.000	0.000
241	A	357	LEU	0	0.025	0.023	55.199	0.000	0.000	0.000	0.000	0.000	0.000
242	A	358	LYS	1	0.898	0.950	57.750	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	359	TYR	0	0.007	0.012	53.849	0.000	0.000	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.037	0.021	53.290	0.000	0.000	0.000	0.000	0.000	0.000
245	A	361	LEU	0	-0.004	-0.011	57.487	0.000	0.000	0.000	0.000	0.000	0.000
246	A	362	SER	0	-0.110	-0.067	59.864	0.000	0.000	0.000	0.000	0.000	0.000
247	A	363	ARG	1	0.808	0.868	55.309	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	364	GLU	-1	-0.945	-0.951	60.483	0.012	0.012	0.000	0.000	0.000	0.000
249	A	365	ILE	0	-0.110	-0.041	63.492	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:117:MET)