FMO DATABASE

FMODB ID: M9VNZ

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3186990.743661
FMO2-HF: Nuclear repulsion	3086850.301566
FMO2-HF: Total energy	-100140.442094
FMO2-MP2: Total energy	-100429.085508

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.
-5.127	-4.081	13.154	-4.7	-9.497	-0.008

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 : 0.036 / q_NPA : 0.013

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	0.061	0.039	1.644	-1.248	-0.450	8.110	-3.604	-5.303	-0.004
4	A	120	LYS	1	0.895	0.965	3.564	-1.573	-1.050	0.018	-0.027	-0.513	-0.001
5	A	121	LYS	1	0.944	0.959	5.569	0.393	0.393	0.000	0.000	0.000	0.000
6	A	122	ARG	1	0.983	0.998	5.803	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	123	ILE	0	0.076	0.059	7.731	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	124	PHE	0	-0.057	-0.038	9.709	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	125	ALA	0	-0.012	-0.007	11.091	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	126	ALA	0	0.071	0.035	12.006	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	127	VAL	0	-0.026	-0.025	13.850	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	128	SER	0	-0.080	-0.039	15.577	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	129	GLU	-1	-0.987	-0.986	16.650	0.135	0.135	0.000	0.000	0.000	0.000
14	A	130	GLY	0	-0.024	0.003	17.952	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	131	CYS	0	-0.031	-0.008	15.632	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	132	VAL	0	0.017	0.006	16.171	0.018	0.018	0.000	0.000	0.000	0.000
17	A	133	GLU	-1	-0.845	-0.935	17.247	0.125	0.125	0.000	0.000	0.000	0.000
18	A	134	GLU	-1	-0.862	-0.936	11.170	0.201	0.201	0.000	0.000	0.000	0.000
19	A	135	LEU	0	-0.046	-0.027	12.347	0.027	0.027	0.000	0.000	0.000	0.000
20	A	136	ARG	1	0.882	0.939	12.935	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.915	-0.943	12.166	0.056	0.056	0.000	0.000	0.000	0.000
22	A	138	LEU	0	-0.029	-0.020	7.278	0.004	0.004	0.000	0.000	0.000	0.000
23	A	139	LEU	0	-0.044	-0.030	8.539	0.115	0.115	0.000	0.000	0.000	0.000
24	A	140	GLN	0	0.007	0.018	10.305	0.032	0.032	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.897	-0.948	5.968	-0.393	-0.393	0.000	0.000	0.000	0.000
26	A	142	LEU	0	-0.110	-0.063	5.761	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	143	GLN	0	0.014	-0.011	6.820	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	144	ASP	-1	-0.877	-0.928	7.593	-0.438	-0.438	0.000	0.000	0.000	0.000
29	A	145	LEU	0	-0.124	-0.076	2.221	-0.829	-1.194	3.150	-0.531	-2.253	-0.008
30	A	146	CYS	0	0.011	0.021	5.765	0.146	0.146	0.000	0.000	0.000	0.000
31	A	147	ARG	1	0.948	0.981	8.861	0.272	0.272	0.000	0.000	0.000	0.000
32	A	148	ARG	1	0.906	0.966	4.566	1.922	2.014	-0.001	-0.003	-0.088	0.000
33	A	149	ARG	1	0.981	0.988	9.081	0.387	0.387	0.000	0.000	0.000	0.000
34	A	150	ARG	1	0.834	0.911	8.889	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	151	GLY	0	-0.032	-0.020	10.572	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	152	LEU	0	0.017	0.028	10.950	0.018	0.018	0.000	0.000	0.000	0.000
37	A	153	ASP	-1	-0.811	-0.895	13.223	0.094	0.094	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.025	-0.006	12.265	0.053	0.053	0.000	0.000	0.000	0.000
39	A	155	PRO	0	0.133	0.056	12.935	0.083	0.083	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.791	-0.887	14.303	0.215	0.215	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.110	-0.071	5.249	0.291	0.291	0.000	0.000	0.000	0.000
42	A	158	LEU	0	0.018	-0.004	9.370	0.306	0.306	0.000	0.000	0.000	0.000
43	A	159	MET	0	0.062	0.042	10.850	0.104	0.104	0.000	0.000	0.000	0.000
44	A	160	HIS	0	0.014	0.026	8.388	0.033	0.033	0.000	0.000	0.000	0.000
45	A	161	LYS	1	0.824	0.921	2.864	-4.715	-4.717	1.877	-0.535	-1.340	0.005
46	A	162	LEU	0	0.019	0.010	8.005	0.021	0.021	0.000	0.000	0.000	0.000
47	A	163	THR	0	0.019	0.001	11.164	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	164	ALA	0	-0.109	-0.058	11.500	0.043	0.043	0.000	0.000	0.000	0.000
49	A	165	SER	0	-0.028	-0.039	11.751	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	166	ASP	-1	-0.968	-0.977	13.518	0.015	0.015	0.000	0.000	0.000	0.000
51	A	167	THR	0	0.080	0.052	15.805	0.008	0.008	0.000	0.000	0.000	0.000
52	A	168	GLY	0	0.098	0.062	16.454	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.875	0.953	16.379	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	170	THR	0	0.105	0.036	15.015	0.031	0.031	0.000	0.000	0.000	0.000
55	A	171	CYS	0	-0.019	-0.010	12.975	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	172	LEU	0	0.097	0.047	15.043	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	173	MET	0	0.010	0.031	18.615	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	174	LYS	1	0.901	0.949	15.322	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	175	ALA	0	0.029	0.014	18.159	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	176	LEU	0	-0.028	-0.002	19.659	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	177	LEU	0	-0.037	-0.023	20.522	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	178	ASN	0	-0.134	-0.064	19.713	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.013	0.006	22.566	0.004	0.004	0.000	0.000	0.000	0.000
64	A	180	ASN	0	0.061	0.022	21.040	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	181	PRO	0	-0.007	-0.023	25.318	0.000	0.000	0.000	0.000	0.000	0.000
66	A	182	ASN	0	0.016	0.020	21.995	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	183	THR	0	0.036	0.027	22.325	0.003	0.003	0.000	0.000	0.000	0.000
68	A	184	LYS	1	0.974	0.976	23.020	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.875	-0.945	21.945	0.079	0.079	0.000	0.000	0.000	0.000
70	A	186	ILE	0	0.013	0.002	17.386	0.006	0.006	0.000	0.000	0.000	0.000
71	A	187	VAL	0	0.015	-0.001	19.365	0.016	0.016	0.000	0.000	0.000	0.000
72	A	188	ARG	1	0.944	0.978	21.430	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	189	ILE	0	-0.031	-0.001	16.841	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	190	LEU	0	-0.020	-0.012	14.977	0.012	0.012	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.009	0.005	17.715	0.010	0.010	0.000	0.000	0.000	0.000
76	A	192	ALA	0	0.017	0.017	19.828	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	193	PHE	0	0.011	0.002	10.924	0.018	0.018	0.000	0.000	0.000	0.000
78	A	194	ALA	0	-0.009	-0.016	16.519	0.001	0.001	0.000	0.000	0.000	0.000
79	A	195	GLU	-1	-0.934	-0.969	17.693	0.062	0.062	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-0.965	-0.965	16.910	0.021	0.021	0.000	0.000	0.000	0.000
81	A	197	ASN	0	-0.098	-0.050	13.990	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	198	ASP	-1	-0.900	-0.930	17.114	0.065	0.065	0.000	0.000	0.000	0.000
83	A	199	ILE	0	-0.100	-0.066	14.970	0.014	0.014	0.000	0.000	0.000	0.000
84	A	200	LEU	0	0.012	0.004	19.286	0.018	0.018	0.000	0.000	0.000	0.000
85	A	201	ASP	-1	-0.858	-0.934	21.373	0.089	0.089	0.000	0.000	0.000	0.000
86	A	202	ARG	1	0.910	0.935	17.171	-0.164	-0.164	0.000	0.000	0.000	0.000
87	A	203	PHE	0	-0.054	-0.043	15.347	0.018	0.018	0.000	0.000	0.000	0.000
88	A	204	ILE	0	-0.081	-0.040	19.135	0.006	0.006	0.000	0.000	0.000	0.000
89	A	205	ASN	0	0.001	0.018	22.218	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	206	ALA	0	-0.036	0.002	19.429	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	207	GLU	-1	-0.907	-0.964	21.425	0.068	0.068	0.000	0.000	0.000	0.000
92	A	208	TYR	0	-0.089	-0.060	20.688	0.016	0.016	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.031	-0.014	19.822	0.000	0.000	0.000	0.000	0.000	0.000
94	A	210	GLU	-1	-0.959	-0.968	21.172	0.041	0.041	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.858	-0.944	22.757	0.040	0.040	0.000	0.000	0.000	0.000
96	A	212	ALA	0	-0.032	0.000	26.459	0.000	0.000	0.000	0.000	0.000	0.000
97	A	213	TYR	0	-0.074	-0.036	23.840	0.000	0.000	0.000	0.000	0.000	0.000
98	A	214	GLU	-1	-0.933	-0.973	25.695	0.055	0.055	0.000	0.000	0.000	0.000
99	A	215	GLY	0	0.067	0.037	25.667	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	216	GLN	0	-0.075	-0.027	25.146	0.004	0.004	0.000	0.000	0.000	0.000
101	A	217	THR	0	0.110	0.052	24.221	0.009	0.009	0.000	0.000	0.000	0.000
102	A	218	ALA	0	0.002	-0.015	22.416	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	219	LEU	0	0.068	0.029	24.205	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	220	ASN	0	0.017	0.005	27.880	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	221	ILE	0	-0.033	-0.006	23.055	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	222	ALA	0	-0.019	-0.007	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	223	ILE	0	0.051	0.025	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	224	GLU	-1	-0.729	-0.835	30.388	0.053	0.053	0.000	0.000	0.000	0.000
109	A	225	ARG	1	0.819	0.903	26.019	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	226	ARG	1	0.822	0.912	30.889	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	227	GLN	0	-0.049	-0.019	28.449	0.001	0.001	0.000	0.000	0.000	0.000
112	A	228	GLY	0	0.064	0.030	31.413	0.002	0.002	0.000	0.000	0.000	0.000
113	A	229	ASP	-1	-0.885	-0.940	31.906	0.051	0.051	0.000	0.000	0.000	0.000
114	A	230	ILE	0	-0.057	-0.041	25.921	0.001	0.001	0.000	0.000	0.000	0.000
115	A	231	THR	0	0.013	-0.001	28.953	0.004	0.004	0.000	0.000	0.000	0.000
116	A	232	ALA	0	0.029	0.014	30.874	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	VAL	0	-0.048	-0.020	26.991	0.000	0.000	0.000	0.000	0.000	0.000
118	A	234	LEU	0	-0.025	-0.019	24.557	0.003	0.003	0.000	0.000	0.000	0.000
119	A	235	ILE	0	0.038	0.011	27.759	0.001	0.001	0.000	0.000	0.000	0.000
120	A	236	ALA	0	-0.033	-0.009	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	237	ALA	0	-0.064	-0.029	25.654	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	238	GLY	0	0.035	0.013	26.592	0.005	0.005	0.000	0.000	0.000	0.000
123	A	239	ALA	0	-0.068	-0.030	27.185	0.002	0.002	0.000	0.000	0.000	0.000
124	A	240	ASP	-1	-0.840	-0.925	28.104	0.049	0.049	0.000	0.000	0.000	0.000
125	A	241	VAL	0	-0.036	-0.026	30.405	0.001	0.001	0.000	0.000	0.000	0.000
126	A	242	ASN	0	-0.030	-0.017	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	243	ALA	0	0.044	0.038	29.851	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	244	HIS	1	0.852	0.926	31.933	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	245	ALA	0	-0.013	0.003	29.485	0.002	0.002	0.000	0.000	0.000	0.000
130	A	246	LYS	1	0.906	0.938	31.062	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	247	GLY	0	0.049	0.056	29.282	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	248	VAL	0	-0.066	-0.027	29.209	0.000	0.000	0.000	0.000	0.000	0.000
133	A	249	PHE	0	-0.010	-0.019	28.592	0.005	0.005	0.000	0.000	0.000	0.000
134	A	250	PHE	0	0.038	0.008	21.531	0.000	0.000	0.000	0.000	0.000	0.000
135	A	251	ASN	0	-0.043	-0.026	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	252	PRO	0	0.037	0.039	26.673	0.004	0.004	0.000	0.000	0.000	0.000
137	A	253	LYS	1	0.863	0.938	29.559	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	254	TYR	0	-0.088	-0.066	31.115	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	255	GLN	0	-0.037	-0.010	34.013	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	256	HIS	0	0.047	0.028	33.995	0.003	0.003	0.000	0.000	0.000	0.000
141	A	257	GLU	-1	-0.865	-0.958	30.416	0.044	0.044	0.000	0.000	0.000	0.000
142	A	258	GLY	0	0.000	-0.011	32.813	0.002	0.002	0.000	0.000	0.000	0.000
143	A	259	PHE	0	-0.075	-0.027	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	260	TYR	0	-0.083	-0.080	36.348	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	PHE	0	0.004	-0.006	33.218	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	262	GLY	0	0.031	0.005	39.229	0.000	0.000	0.000	0.000	0.000	0.000
147	A	263	GLU	-1	-0.849	-0.919	35.564	0.034	0.034	0.000	0.000	0.000	0.000
148	A	264	THR	0	0.062	0.026	35.360	0.001	0.001	0.000	0.000	0.000	0.000
149	A	265	PRO	0	0.085	0.040	32.478	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	266	LEU	0	0.036	0.026	34.903	0.000	0.000	0.000	0.000	0.000	0.000
151	A	267	ALA	0	0.018	-0.007	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	268	LEU	0	0.009	0.016	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.024	0.029	36.990	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	270	ALA	0	0.020	-0.003	38.092	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	271	CYS	0	-0.027	-0.014	40.034	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.022	-0.017	36.560	0.000	0.000	0.000	0.000	0.000	0.000
157	A	273	ASN	0	-0.023	-0.018	39.796	0.000	0.000	0.000	0.000	0.000	0.000
158	A	274	GLN	0	-0.029	-0.035	35.143	0.002	0.002	0.000	0.000	0.000	0.000
159	A	275	PRO	0	0.054	0.025	40.324	0.001	0.001	0.000	0.000	0.000	0.000
160	A	276	GLU	-1	-0.913	-0.961	39.831	0.033	0.033	0.000	0.000	0.000	0.000
161	A	277	ILE	0	-0.004	0.001	34.673	0.001	0.001	0.000	0.000	0.000	0.000
162	A	278	VAL	0	0.000	-0.002	38.461	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	GLN	0	-0.052	-0.044	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	280	LEU	0	0.040	0.039	35.333	0.000	0.000	0.000	0.000	0.000	0.000
165	A	281	LEU	0	-0.027	-0.021	34.999	0.000	0.000	0.000	0.000	0.000	0.000
166	A	282	MET	0	-0.047	-0.020	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	283	GLU	-1	-0.955	-0.952	41.349	0.026	0.026	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.064	-0.020	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.875	-0.963	39.656	0.025	0.025	0.000	0.000	0.000	0.000
170	A	286	GLN	0	-0.050	-0.011	35.554	0.000	0.000	0.000	0.000	0.000	0.000
171	A	287	THR	0	-0.075	-0.049	38.121	0.002	0.002	0.000	0.000	0.000	0.000
172	A	288	ASP	-1	-0.903	-0.936	39.019	0.026	0.026	0.000	0.000	0.000	0.000
173	A	289	ILE	0	0.001	-0.022	41.142	0.001	0.001	0.000	0.000	0.000	0.000
174	A	290	THR	0	-0.077	-0.037	43.483	0.000	0.000	0.000	0.000	0.000	0.000
175	A	291	SER	0	0.039	0.033	40.369	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	292	GLN	0	-0.081	-0.061	42.640	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	293	ASP	-1	-0.739	-0.820	39.148	0.029	0.029	0.000	0.000	0.000	0.000
178	A	294	SER	0	-0.079	-0.045	38.465	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	295	ARG	1	0.906	0.948	40.534	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	296	GLY	0	0.059	0.028	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	297	ASN	0	-0.050	-0.037	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	298	ASN	0	0.108	0.062	43.523	0.002	0.002	0.000	0.000	0.000	0.000
183	A	299	ILE	0	0.047	0.010	42.050	0.000	0.000	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.025	0.005	44.331	0.000	0.000	0.000	0.000	0.000	0.000
185	A	301	HIS	0	-0.009	0.002	46.462	0.000	0.000	0.000	0.000	0.000	0.000
186	A	302	ALA	0	0.009	0.012	42.452	0.000	0.000	0.000	0.000	0.000	0.000
187	A	303	LEU	0	0.038	0.017	44.544	0.000	0.000	0.000	0.000	0.000	0.000
188	A	304	VAL	0	-0.029	-0.002	46.371	0.000	0.000	0.000	0.000	0.000	0.000
189	A	305	THR	0	-0.101	-0.073	44.645	0.000	0.000	0.000	0.000	0.000	0.000
190	A	306	VAL	0	-0.023	-0.016	42.726	0.000	0.000	0.000	0.000	0.000	0.000
191	A	307	ALA	0	-0.049	-0.005	45.736	0.000	0.000	0.000	0.000	0.000	0.000
192	A	308	GLU	-1	-0.914	-0.968	49.254	0.020	0.020	0.000	0.000	0.000	0.000
193	A	309	ASP	-1	-0.826	-0.884	51.247	0.018	0.018	0.000	0.000	0.000	0.000
194	A	310	PHE	0	-0.042	-0.025	48.334	0.000	0.000	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.929	0.925	53.104	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	312	THR	0	-0.040	-0.015	48.869	0.000	0.000	0.000	0.000	0.000	0.000
197	A	313	GLN	0	0.096	0.046	48.131	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASN	0	-0.028	0.035	49.768	0.001	0.001	0.000	0.000	0.000	0.000
199	A	315	ASP	-1	-0.882	-0.971	51.209	0.022	0.022	0.000	0.000	0.000	0.000
200	A	316	PHE	0	-0.109	-0.032	43.892	0.000	0.000	0.000	0.000	0.000	0.000
201	A	317	VAL	0	0.089	0.052	46.726	0.000	0.000	0.000	0.000	0.000	0.000
202	A	318	LYS	1	0.956	0.978	48.782	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	319	ARG	1	0.932	0.960	48.858	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	320	MET	0	-0.034	0.008	43.355	0.000	0.000	0.000	0.000	0.000	0.000
205	A	321	TYR	0	-0.017	-0.011	48.126	0.000	0.000	0.000	0.000	0.000	0.000
206	A	322	ASP	-1	-0.871	-0.929	50.093	0.019	0.019	0.000	0.000	0.000	0.000
207	A	323	MET	0	-0.031	-0.002	44.907	0.000	0.000	0.000	0.000	0.000	0.000
208	A	324	ILE	0	0.014	-0.003	44.971	0.000	0.000	0.000	0.000	0.000	0.000
209	A	325	LEU	0	-0.021	0.018	48.257	0.000	0.000	0.000	0.000	0.000	0.000
210	A	326	LEU	0	-0.043	-0.010	51.511	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	327	ARG	1	0.898	0.931	46.216	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	328	SER	0	0.001	0.005	47.405	0.000	0.000	0.000	0.000	0.000	0.000
213	A	329	GLY	0	0.019	0.019	48.880	0.000	0.000	0.000	0.000	0.000	0.000
214	A	330	ASN	0	-0.039	-0.033	48.115	0.000	0.000	0.000	0.000	0.000	0.000
215	A	331	TRP	0	0.051	0.003	51.073	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	GLU	-1	-0.819	-0.905	50.788	0.019	0.019	0.000	0.000	0.000	0.000
217	A	333	LEU	0	0.000	-0.001	46.872	0.000	0.000	0.000	0.000	0.000	0.000
218	A	334	GLU	-1	-0.882	-0.962	50.845	0.018	0.018	0.000	0.000	0.000	0.000
219	A	335	THR	0	-0.089	-0.047	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	336	MET	0	-0.030	0.001	47.875	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	337	ARG	1	0.813	0.873	52.019	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	338	ASN	0	0.034	0.029	47.631	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	339	ASN	0	0.007	-0.018	44.465	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	340	ASP	-1	-0.986	-0.971	48.788	0.016	0.016	0.000	0.000	0.000	0.000
225	A	341	GLY	0	-0.027	-0.021	51.671	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.058	-0.022	51.992	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	343	THR	0	0.054	0.044	52.142	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	PRO	0	0.045	0.031	50.381	0.000	0.000	0.000	0.000	0.000	0.000
229	A	345	LEU	0	0.067	0.031	52.430	0.000	0.000	0.000	0.000	0.000	0.000
230	A	346	GLN	0	0.031	0.016	55.792	0.000	0.000	0.000	0.000	0.000	0.000
231	A	347	LEU	0	0.004	0.021	48.400	0.000	0.000	0.000	0.000	0.000	0.000
232	A	348	ALA	0	0.044	0.014	53.104	0.000	0.000	0.000	0.000	0.000	0.000
233	A	349	ALA	0	-0.018	-0.011	54.281	0.000	0.000	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.900	0.958	53.411	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	351	MET	0	-0.082	-0.046	48.175	0.000	0.000	0.000	0.000	0.000	0.000
236	A	352	GLY	0	-0.006	0.016	53.705	0.000	0.000	0.000	0.000	0.000	0.000
237	A	353	LYS	1	0.842	0.910	48.409	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	354	ALA	0	0.014	-0.007	55.464	0.000	0.000	0.000	0.000	0.000	0.000
239	A	355	GLU	-1	-0.896	-0.954	55.851	0.018	0.018	0.000	0.000	0.000	0.000
240	A	356	ILE	0	0.005	0.003	51.959	0.000	0.000	0.000	0.000	0.000	0.000
241	A	357	LEU	0	0.013	0.019	55.107	0.000	0.000	0.000	0.000	0.000	0.000
242	A	358	LYS	1	0.948	0.951	57.627	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	359	TYR	0	0.000	0.014	54.242	0.000	0.000	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.048	0.044	53.467	0.000	0.000	0.000	0.000	0.000	0.000
245	A	361	LEU	0	-0.018	-0.005	57.559	0.000	0.000	0.000	0.000	0.000	0.000
246	A	362	SER	0	-0.124	-0.088	59.802	0.000	0.000	0.000	0.000	0.000	0.000
247	A	363	ARG	1	0.876	0.915	55.647	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	364	GLU	-1	-0.961	-0.968	60.533	0.013	0.013	0.000	0.000	0.000	0.000
249	A	365	ILE	0	-0.111	-0.035	63.445	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)