FMO DATABASE

FMODB ID: 5JY3Z

Calculation Name: 3G7K-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: C

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2432098.496513
FMO2-HF: Nuclear repulsion	2348099.030979
FMO2-HF: Total energy	-83999.465534
FMO2-MP2: Total energy	-84241.805349

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-0.108	2.591	0.284	-1.296	-1.689	0.003

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.015

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	C	4	GLN	0	-0.033	-0.018	3.695	-1.785	0.238	-0.005	-1.022	-0.996	0.002
4	C	5	MET	0	-0.067	-0.035	4.476	2.656	2.825	0.000	-0.030	-0.140	0.000
5	C	6	ARG	1	0.946	0.975	6.284	-2.661	-2.661	0.000	0.000	0.000	0.000
6	C	7	ILE	0	0.015	0.015	9.625	-0.116	-0.116	0.000	0.000	0.000	0.000
7	C	8	PRO	0	0.001	0.019	13.288	0.024	0.024	0.000	0.000	0.000	0.000
8	C	9	CYS	0	-0.019	-0.001	16.164	-0.062	-0.062	0.000	0.000	0.000	0.000
9	C	10	VAL	0	0.030	0.020	18.653	0.017	0.017	0.000	0.000	0.000	0.000
10	C	11	ILE	0	-0.002	0.016	20.678	-0.024	-0.024	0.000	0.000	0.000	0.000
11	C	12	MET	0	-0.030	-0.015	24.065	-0.001	-0.001	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.868	0.957	27.844	-0.124	-0.124	0.000	0.000	0.000	0.000
13	C	14	ALA	0	0.028	0.019	31.068	0.001	0.001	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.044	0.007	33.066	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.091	-0.069	35.891	0.003	0.003	0.000	0.000	0.000	0.000
16	C	17	SER	0	-0.037	-0.017	32.051	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.956	0.972	26.830	-0.150	-0.150	0.000	0.000	0.000	0.000
18	C	19	GLY	0	0.002	0.007	27.404	-0.011	-0.011	0.000	0.000	0.000	0.000
19	C	20	ILE	0	0.005	0.005	20.648	0.020	0.020	0.000	0.000	0.000	0.000
20	C	21	PHE	0	-0.001	-0.015	23.449	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.007	-0.002	18.520	0.036	0.036	0.000	0.000	0.000	0.000
22	C	23	LYS	1	0.968	0.998	21.200	-0.312	-0.312	0.000	0.000	0.000	0.000
23	C	24	GLY	0	0.001	-0.008	20.982	0.013	0.013	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.048	-0.043	20.451	-0.022	-0.022	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.896	-0.938	16.859	0.404	0.404	0.000	0.000	0.000	0.000
26	C	27	LEU	0	-0.032	-0.020	15.999	0.040	0.040	0.000	0.000	0.000	0.000
27	C	28	PRO	0	-0.031	-0.010	15.412	-0.017	-0.017	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.028	0.013	17.834	0.000	0.000	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.892	-0.954	19.806	-0.078	-0.078	0.000	0.000	0.000	0.000
30	C	31	GLN	0	0.071	0.012	20.759	0.011	0.011	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.883	-0.915	21.073	-0.146	-0.146	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.026	-0.017	14.496	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	34	ARG	1	0.873	0.928	17.672	-0.076	-0.076	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.801	-0.902	19.614	0.042	0.042	0.000	0.000	0.000	0.000
35	C	36	LYS	1	0.871	0.934	16.692	0.258	0.258	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.016	-0.009	13.812	0.008	0.008	0.000	0.000	0.000	0.000
37	C	38	ILE	0	0.037	0.020	16.319	0.057	0.057	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.011	-0.003	19.355	0.020	0.020	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.909	0.959	14.266	0.081	0.081	0.000	0.000	0.000	0.000
40	C	41	ILE	0	0.009	0.023	15.727	0.037	0.037	0.000	0.000	0.000	0.000
41	C	42	PHE	0	-0.009	-0.013	17.071	0.022	0.022	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.016	0.032	19.084	0.004	0.004	0.000	0.000	0.000	0.000
43	C	44	SER	0	-0.066	-0.058	19.980	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.063	-0.031	20.922	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	46	ASP	-1	-0.823	-0.941	23.262	-0.017	-0.017	0.000	0.000	0.000	0.000
46	C	47	VAL	0	-0.025	-0.016	25.173	0.016	0.016	0.000	0.000	0.000	0.000
47	C	48	ARG	1	0.894	0.919	25.277	0.006	0.006	0.000	0.000	0.000	0.000
48	C	49	GLN	0	-0.030	-0.008	22.964	0.022	0.022	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.025	-0.006	20.413	0.021	0.021	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.960	-0.979	15.664	0.029	0.029	0.000	0.000	0.000	0.000
51	C	52	GLY	0	-0.004	-0.014	16.959	0.004	0.004	0.000	0.000	0.000	0.000
52	C	53	LEU	0	-0.054	-0.042	17.639	0.003	0.003	0.000	0.000	0.000	0.000
53	C	54	ALA	0	-0.071	-0.007	20.017	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	55	GLY	0	0.000	-0.004	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	56	ALA	0	0.006	0.006	26.202	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	57	ASP	-1	-0.843	-0.899	27.971	0.051	0.051	0.000	0.000	0.000	0.000
57	C	58	PRO	0	0.054	0.012	30.120	0.008	0.008	0.000	0.000	0.000	0.000
58	C	59	LEU	0	-0.074	-0.056	31.632	0.006	0.006	0.000	0.000	0.000	0.000
59	C	60	THR	0	-0.099	-0.064	27.800	0.011	0.011	0.000	0.000	0.000	0.000
60	C	61	SER	0	0.067	0.026	26.157	0.018	0.018	0.000	0.000	0.000	0.000
61	C	62	LYS	1	0.860	0.941	27.188	-0.090	-0.090	0.000	0.000	0.000	0.000
62	C	63	LEU	0	0.003	0.001	22.551	0.019	0.019	0.000	0.000	0.000	0.000
63	C	64	ALA	0	-0.005	0.001	25.772	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	65	ILE	0	-0.012	-0.004	23.351	0.021	0.021	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.015	-0.011	25.332	-0.018	-0.018	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.019	0.002	25.621	0.020	0.020	0.000	0.000	0.000	0.000
67	C	68	PRO	0	0.006	-0.005	26.868	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	69	SER	0	0.006	0.008	30.098	-0.006	-0.006	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.053	-0.019	32.925	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	71	HIS	0	-0.007	-0.002	34.749	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	72	PRO	0	-0.045	-0.031	38.286	0.004	0.004	0.000	0.000	0.000	0.000
72	C	73	ASP	-1	-0.885	-0.932	40.785	0.051	0.051	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.068	-0.034	37.074	0.001	0.001	0.000	0.000	0.000	0.000
74	C	75	ASP	-1	-0.837	-0.912	36.150	0.089	0.089	0.000	0.000	0.000	0.000
75	C	76	VAL	0	-0.105	-0.067	30.998	0.008	0.008	0.000	0.000	0.000	0.000
76	C	77	ASP	-1	-0.726	-0.832	30.824	0.071	0.071	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.025	-0.029	30.167	0.015	0.015	0.000	0.000	0.000	0.000
78	C	79	THR	0	-0.020	-0.008	27.867	-0.015	-0.015	0.000	0.000	0.000	0.000
79	C	80	PHE	0	-0.013	-0.007	28.464	0.013	0.013	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.040	0.019	26.759	-0.011	-0.011	0.000	0.000	0.000	0.000
81	C	82	GLN	0	0.004	0.016	28.542	0.016	0.016	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.005	0.004	23.477	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	84	SER	0	0.010	0.033	26.873	0.005	0.005	0.000	0.000	0.000	0.000
84	C	85	ILE	0	0.041	0.066	26.283	0.000	0.000	0.000	0.000	0.000	0.000
85	C	86	THR	0	0.005	-0.009	26.514	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	87	ASP	-1	-0.893	-0.938	28.208	-0.041	-0.041	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.044	-0.020	24.122	0.010	0.010	0.000	0.000	0.000	0.000
88	C	89	VAL	0	-0.015	-0.022	25.456	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	90	VAL	0	0.006	-0.001	23.368	0.013	0.013	0.000	0.000	0.000	0.000
90	C	91	ASP	-1	-0.861	-0.927	26.715	0.017	0.017	0.000	0.000	0.000	0.000
91	C	92	TYR	0	-0.039	-0.026	24.735	0.018	0.018	0.000	0.000	0.000	0.000
92	C	93	ASN	0	-0.016	-0.007	31.233	0.002	0.002	0.000	0.000	0.000	0.000
93	C	94	GLY	0	0.028	0.018	34.936	0.000	0.000	0.000	0.000	0.000	0.000
94	C	95	ASN	0	0.021	0.006	34.967	0.010	0.010	0.000	0.000	0.000	0.000
95	C	96	CYS	0	-0.034	-0.008	33.960	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	97	GLY	0	0.076	0.030	35.792	0.005	0.005	0.000	0.000	0.000	0.000
97	C	98	ASN	0	0.021	0.008	35.753	0.005	0.005	0.000	0.000	0.000	0.000
98	C	99	ILE	0	0.070	0.027	30.406	0.005	0.005	0.000	0.000	0.000	0.000
99	C	100	SER	0	-0.005	-0.007	32.632	0.007	0.007	0.000	0.000	0.000	0.000
100	C	101	ALA	0	0.013	-0.016	34.840	0.001	0.001	0.000	0.000	0.000	0.000
101	C	102	GLY	0	0.001	0.009	31.530	0.004	0.004	0.000	0.000	0.000	0.000
102	C	103	VAL	0	-0.020	-0.006	31.136	0.009	0.009	0.000	0.000	0.000	0.000
103	C	104	GLY	0	0.062	0.041	32.042	0.007	0.007	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.028	-0.001	32.523	0.006	0.006	0.000	0.000	0.000	0.000
105	C	106	PHE	0	0.004	-0.001	24.440	0.012	0.012	0.000	0.000	0.000	0.000
106	C	107	ALA	0	0.020	0.002	29.217	0.012	0.012	0.000	0.000	0.000	0.000
107	C	108	ILE	0	-0.006	0.006	31.215	0.002	0.002	0.000	0.000	0.000	0.000
108	C	109	ASP	-1	-0.841	-0.924	28.931	0.176	0.176	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.923	-0.970	24.516	0.292	0.292	0.000	0.000	0.000	0.000
110	C	111	SER	0	-0.117	-0.053	27.890	0.000	0.000	0.000	0.000	0.000	0.000
111	C	112	PHE	0	-0.032	-0.016	26.194	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	113	VAL	0	0.008	0.008	31.401	-0.011	-0.011	0.000	0.000	0.000	0.000
113	C	114	LYS	1	0.937	0.968	34.615	-0.093	-0.093	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.028	0.021	36.326	-0.004	-0.004	0.000	0.000	0.000	0.000
115	C	116	VAL	0	-0.084	-0.045	37.852	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.831	-0.944	41.195	0.101	0.101	0.000	0.000	0.000	0.000
117	C	118	PRO	0	-0.077	-0.040	43.073	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	119	MET	0	0.006	0.020	43.069	0.004	0.004	0.000	0.000	0.000	0.000
119	C	120	THR	0	0.019	0.020	38.397	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	121	ARG	1	0.893	0.958	41.027	-0.064	-0.064	0.000	0.000	0.000	0.000
121	C	122	VAL	0	-0.001	0.000	35.744	0.003	0.003	0.000	0.000	0.000	0.000
122	C	123	CYS	0	-0.074	-0.024	39.104	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	124	ILE	0	-0.002	-0.005	34.672	0.004	0.004	0.000	0.000	0.000	0.000
124	C	125	HIS	0	0.019	-0.001	34.946	-0.011	-0.011	0.000	0.000	0.000	0.000
125	C	126	ASN	0	-0.075	-0.050	34.009	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	127	THR	0	0.053	0.009	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	128	ASN	0	-0.080	-0.046	31.531	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	THR	0	-0.052	0.002	34.835	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	130	GLY	0	0.020	0.015	37.539	-0.005	-0.005	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.885	0.938	39.021	-0.035	-0.035	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.046	0.017	39.244	0.004	0.004	0.000	0.000	0.000	0.000
132	C	133	LEU	0	-0.063	-0.031	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	134	TYR	0	0.004	0.004	40.415	0.004	0.004	0.000	0.000	0.000	0.000
134	C	135	ALA	0	0.041	0.031	38.670	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.939	-0.973	40.588	0.066	0.066	0.000	0.000	0.000	0.000
136	C	137	VAL	0	-0.014	-0.021	36.731	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	GLU	-1	-0.823	-0.913	40.170	0.086	0.086	0.000	0.000	0.000	0.000
138	C	139	VAL	0	-0.087	-0.038	37.285	0.008	0.008	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.910	-0.963	38.088	0.105	0.105	0.000	0.000	0.000	0.000
140	C	141	ASP	-1	-0.882	-0.926	36.693	0.129	0.129	0.000	0.000	0.000	0.000
141	C	142	GLY	0	-0.100	-0.062	35.245	0.009	0.009	0.000	0.000	0.000	0.000
142	C	143	LYS	1	0.901	0.954	29.316	-0.175	-0.175	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.011	0.005	33.595	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	145	LYS	1	0.902	0.962	35.149	-0.103	-0.103	0.000	0.000	0.000	0.000
145	C	146	VAL	0	0.008	-0.002	33.362	0.001	0.001	0.000	0.000	0.000	0.000
146	C	147	SER	0	-0.044	-0.034	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	GLY	0	0.082	0.035	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.940	-0.976	43.347	0.078	0.078	0.000	0.000	0.000	0.000
149	C	150	CYS	0	-0.045	0.006	43.488	-0.005	-0.005	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.933	0.969	42.854	-0.066	-0.066	0.000	0.000	0.000	0.000
151	C	152	ILE	0	-0.001	0.000	38.800	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.837	-0.919	42.416	0.060	0.060	0.000	0.000	0.000	0.000
153	C	154	GLY	0	0.000	-0.012	40.106	0.001	0.001	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.030	-0.015	36.742	0.005	0.005	0.000	0.000	0.000	0.000
155	C	156	PRO	0	-0.053	-0.031	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	157	GLY	0	0.004	0.008	39.241	0.005	0.005	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.023	0.002	41.550	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	159	ASN	0	-0.041	-0.036	37.465	0.006	0.006	0.000	0.000	0.000	0.000
159	C	160	ALA	0	0.033	0.021	39.443	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	161	PRO	0	-0.055	-0.023	40.326	0.002	0.002	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.821	-0.912	37.465	0.105	0.105	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.054	-0.015	41.525	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	164	MET	0	-0.010	0.011	37.839	0.004	0.004	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.861	-0.958	42.573	0.048	0.048	0.000	0.000	0.000	0.000
165	C	166	PHE	0	-0.019	-0.019	39.981	0.002	0.002	0.000	0.000	0.000	0.000
166	C	167	SER	0	-0.020	0.009	44.833	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.871	-0.924	45.110	0.042	0.042	0.000	0.000	0.000	0.000
168	C	169	THR	0	-0.051	-0.052	42.833	0.000	0.000	0.000	0.000	0.000	0.000
169	C	170	ALA	0	-0.033	-0.012	44.780	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	171	GLY	0	-0.027	-0.014	47.460	0.000	0.000	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.033	-0.021	43.305	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.031	0.025	42.919	0.000	0.000	0.000	0.000	0.000	0.000
173	C	174	THR	0	-0.029	-0.022	44.191	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.029	0.023	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	176	LYS	1	0.877	0.920	48.813	-0.015	-0.015	0.000	0.000	0.000	0.000
176	C	177	VAL	0	0.033	0.046	50.889	0.000	0.000	0.000	0.000	0.000	0.000
177	C	333	ASP	-1	-0.876	-0.943	56.040	0.035	0.035	0.000	0.000	0.000	0.000
178	C	334	THR	0	-0.085	-0.047	52.768	0.001	0.001	0.000	0.000	0.000	0.000
179	C	335	VAL	0	-0.038	-0.013	53.157	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	336	ARG	1	0.928	0.957	52.510	-0.033	-0.033	0.000	0.000	0.000	0.000
181	C	337	ILE	0	0.058	0.021	48.378	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	338	GLY	0	-0.018	0.006	50.098	0.002	0.002	0.000	0.000	0.000	0.000
183	C	339	HIS	0	0.013	0.004	42.809	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	340	PRO	0	0.022	-0.013	43.285	0.000	0.000	0.000	0.000	0.000	0.000
185	C	341	ALA	0	-0.008	0.009	42.664	0.000	0.000	0.000	0.000	0.000	0.000
186	C	342	GLY	0	-0.029	-0.005	44.723	0.003	0.003	0.000	0.000	0.000	0.000
187	C	343	VAL	0	-0.059	-0.047	47.574	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	344	ILE	0	-0.033	-0.020	44.408	0.003	0.003	0.000	0.000	0.000	0.000
189	C	345	PRO	0	-0.022	0.004	48.189	-0.003	-0.003	0.000	0.000	0.000	0.000
190	C	346	VAL	0	0.001	-0.003	47.647	0.003	0.003	0.000	0.000	0.000	0.000
191	C	347	VAL	0	-0.009	-0.012	50.035	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	348	SER	0	0.007	0.001	52.089	0.000	0.000	0.000	0.000	0.000	0.000
193	C	349	ILE	0	0.052	0.021	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	350	VAL	0	-0.032	-0.011	55.848	0.000	0.000	0.000	0.000	0.000	0.000
195	C	351	LYS	1	0.841	0.900	57.602	-0.031	-0.031	0.000	0.000	0.000	0.000
196	C	352	ASP	-1	-0.912	-0.959	59.403	0.019	0.019	0.000	0.000	0.000	0.000
197	C	353	GLY	0	0.042	0.030	56.443	0.000	0.000	0.000	0.000	0.000	0.000
198	C	354	LYS	1	0.819	0.901	54.232	-0.033	-0.033	0.000	0.000	0.000	0.000
199	C	355	VAL	0	0.016	0.007	50.396	0.000	0.000	0.000	0.000	0.000	0.000
200	C	356	GLU	-1	-0.852	-0.891	52.375	0.035	0.035	0.000	0.000	0.000	0.000
201	C	357	LYS	1	1.031	0.987	50.581	-0.048	-0.048	0.000	0.000	0.000	0.000
202	C	358	ALA	0	0.009	0.015	47.903	-0.002	-0.002	0.000	0.000	0.000	0.000
203	C	359	ALA	0	0.022	0.028	46.663	0.002	0.002	0.000	0.000	0.000	0.000
204	C	360	LEU	0	-0.014	-0.009	43.020	-0.003	-0.003	0.000	0.000	0.000	0.000
205	C	361	ILE	0	0.039	0.033	43.929	0.003	0.003	0.000	0.000	0.000	0.000
206	C	362	ARG	1	0.833	0.908	38.941	-0.074	-0.074	0.000	0.000	0.000	0.000
207	C	363	THR	0	0.094	0.041	37.690	0.003	0.003	0.000	0.000	0.000	0.000
208	C	364	ALA	0	0.014	0.009	33.297	0.001	0.001	0.000	0.000	0.000	0.000
209	C	365	ARG	1	0.973	0.991	29.947	-0.168	-0.168	0.000	0.000	0.000	0.000
210	C	366	ARG	1	0.912	0.962	24.713	-0.254	-0.254	0.000	0.000	0.000	0.000
211	C	367	ILE	0	-0.127	-0.057	25.308	-0.007	-0.007	0.000	0.000	0.000	0.000
212	C	368	MET	0	-0.009	-0.015	18.817	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	369	GLU	-1	-0.839	-0.908	20.890	0.307	0.307	0.000	0.000	0.000	0.000
214	C	370	GLY	0	0.011	0.005	17.192	0.014	0.014	0.000	0.000	0.000	0.000
215	C	371	TYR	0	-0.029	-0.032	12.247	0.028	0.028	0.000	0.000	0.000	0.000
216	C	372	VAL	0	0.026	0.022	13.431	0.049	0.049	0.000	0.000	0.000	0.000
217	C	373	TYR	0	-0.041	-0.032	6.939	0.350	0.350	0.000	0.000	0.000	0.000
218	C	374	VAL	0	0.060	0.035	9.486	-0.237	-0.237	0.000	0.000	0.000	0.000
219	C	375	GLU	-1	-0.847	-0.937	8.371	-0.521	-0.521	0.000	0.000	0.000	0.000
220	C	376	LYS	1	0.918	0.953	2.680	0.479	0.986	0.289	-0.244	-0.553	0.001
221	C	377	ALA	0	0.033	0.021	8.373	0.109	0.109	0.000	0.000	0.000	0.000
222	C	378	LYS	1	0.880	0.951	10.499	0.493	0.493	0.000	0.000	0.000	0.000
223	C	379	LEU	0	-0.020	-0.012	10.881	0.139	0.139	0.000	0.000	0.000	0.000
224	C	380	VAL	0	-0.029	0.004	13.706	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)