FMO DATABASE

FMODB ID: K9MR3

Calculation Name: 5Y6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5Y6J

Chain ID: C

ChEMBL ID:

UniProt ID: H6UMW9

Base Structure: X-ray

Registration Date: 2023-06-26

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2826709.360631
FMO2-HF: Nuclear repulsion	2729004.041982
FMO2-HF: Total energy	-97705.318649
FMO2-MP2: Total energy	-97987.484134

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:4:VAL)

Summations of interaction energy for fragment #1(C:4:VAL)

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.
-8.704	-4.299	12.732	-5.543	-11.593	-0.037

Interaction energy analysis for fragmet #1(C:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	C	6	LEU	0	0.013	0.027	3.795	-2.215	-0.355	-0.010	-0.869	-0.981	0.005
4	C	7	THR	0	-0.022	-0.024	5.091	0.851	0.851	0.000	0.000	0.000	0.000
5	C	8	LYS	1	0.995	0.983	7.522	0.114	0.114	0.000	0.000	0.000	0.000
6	C	9	GLU	-1	-0.900	-0.966	8.785	-0.371	-0.371	0.000	0.000	0.000	0.000
7	C	10	ASN	0	-0.047	-0.022	2.322	0.061	-1.342	5.068	-1.309	-2.356	-0.017
8	C	11	ILE	0	0.022	0.015	5.543	-0.354	-0.354	0.000	0.000	0.000	0.000
9	C	12	VAL	0	0.026	0.013	8.007	0.053	0.053	0.000	0.000	0.000	0.000
10	C	13	ALA	0	-0.023	-0.005	5.052	0.113	0.113	0.000	0.000	0.000	0.000
11	C	14	LEU	0	0.006	-0.002	5.267	0.094	0.094	0.000	0.000	0.000	0.000
12	C	15	LEU	0	-0.035	-0.009	7.264	0.177	0.177	0.000	0.000	0.000	0.000
13	C	16	THR	0	-0.083	-0.036	10.145	0.162	0.162	0.000	0.000	0.000	0.000
14	C	17	GLN	0	-0.019	-0.030	7.082	0.187	0.187	0.000	0.000	0.000	0.000
15	C	18	GLY	0	0.016	0.016	10.758	-0.040	-0.040	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.885	0.953	7.338	0.096	0.096	0.000	0.000	0.000	0.000
17	C	20	ASP	-1	-0.856	-0.918	6.729	-0.846	-0.846	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.073	-0.039	2.231	-1.206	-0.572	2.761	-0.712	-2.684	-0.001
19	C	22	GLU	-1	-0.918	-0.951	2.195	-1.421	-1.005	1.083	-0.284	-1.215	0.002
20	C	23	PHE	0	-0.070	-0.056	2.379	-5.402	-3.066	3.831	-2.327	-3.839	-0.026
21	C	24	GLU	-1	-0.807	-0.870	3.863	1.026	1.514	0.000	-0.039	-0.448	0.000
22	C	25	GLU	-1	-0.982	-0.997	5.353	-0.306	-0.232	-0.001	-0.003	-0.070	0.000
23	C	33	ASN	0	-0.010	-0.030	28.083	0.005	0.005	0.000	0.000	0.000	0.000
24	C	34	PHE	0	0.005	-0.006	29.901	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	35	LYS	1	0.951	0.965	33.698	0.015	0.015	0.000	0.000	0.000	0.000
26	C	36	THR	0	0.055	0.015	30.600	0.001	0.001	0.000	0.000	0.000	0.000
27	C	37	PHE	0	0.038	0.022	33.309	0.002	0.002	0.000	0.000	0.000	0.000
28	C	38	CYS	0	-0.082	-0.028	34.829	0.001	0.001	0.000	0.000	0.000	0.000
29	C	39	LEU	0	-0.033	-0.021	35.217	0.001	0.001	0.000	0.000	0.000	0.000
30	C	40	GLU	-1	-0.892	-0.933	35.449	0.022	0.022	0.000	0.000	0.000	0.000
31	C	41	ASN	0	0.002	-0.002	37.696	0.003	0.003	0.000	0.000	0.000	0.000
32	C	42	LEU	0	-0.012	-0.015	40.494	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	43	ASP	-1	-0.858	-0.954	42.730	0.000	0.000	0.000	0.000	0.000	0.000
34	C	44	GLN	0	-0.081	-0.046	42.779	0.002	0.002	0.000	0.000	0.000	0.000
35	C	45	ILE	0	0.017	0.007	43.466	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	46	LYS	1	0.944	0.973	46.616	0.003	0.003	0.000	0.000	0.000	0.000
37	C	47	LYS	1	0.924	0.975	47.542	0.000	0.000	0.000	0.000	0.000	0.000
38	C	48	MET	0	-0.039	-0.002	48.526	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	49	SER	0	0.086	0.036	51.845	0.001	0.001	0.000	0.000	0.000	0.000
40	C	50	ILE	0	0.110	0.055	53.499	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	51	ILE	0	0.025	0.004	54.465	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	52	SER	0	-0.007	-0.007	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	53	CYS	0	-0.022	0.003	50.352	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	54	LEU	0	0.026	0.010	50.760	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	55	THR	0	-0.034	-0.017	53.092	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	56	PHE	0	-0.004	-0.006	44.012	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	LEU	0	0.008	-0.011	47.402	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	58	LYS	1	0.883	0.962	49.464	0.026	0.026	0.000	0.000	0.000	0.000
49	C	59	ASN	0	-0.028	-0.010	51.331	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	60	ARG	1	0.987	1.012	43.315	0.051	0.051	0.000	0.000	0.000	0.000
51	C	61	GLN	0	-0.006	-0.018	44.550	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	62	SER	0	0.024	-0.004	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	63	ILE	0	-0.003	0.016	46.119	0.001	0.001	0.000	0.000	0.000	0.000
54	C	64	MET	0	-0.020	-0.015	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	65	LYS	1	0.919	0.969	43.643	0.040	0.040	0.000	0.000	0.000	0.000
56	C	66	VAL	0	-0.003	-0.004	45.167	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	67	ILE	0	-0.014	0.001	41.311	0.001	0.001	0.000	0.000	0.000	0.000
58	C	68	LYS	1	0.826	0.912	36.202	0.060	0.060	0.000	0.000	0.000	0.000
59	C	69	GLN	0	0.009	0.009	41.134	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	70	SER	0	-0.030	-0.037	41.321	0.001	0.001	0.000	0.000	0.000	0.000
61	C	71	ASP	-1	-0.861	-0.930	37.182	-0.043	-0.043	0.000	0.000	0.000	0.000
62	C	72	PHE	0	-0.018	0.010	40.182	0.004	0.004	0.000	0.000	0.000	0.000
63	C	73	THR	0	0.038	0.002	41.147	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	74	PHE	0	-0.005	0.007	41.667	0.001	0.001	0.000	0.000	0.000	0.000
65	C	75	GLY	0	0.014	0.007	44.090	0.001	0.001	0.000	0.000	0.000	0.000
66	C	76	LYS	1	0.939	0.950	41.924	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	77	ILE	0	0.020	0.027	38.881	0.001	0.001	0.000	0.000	0.000	0.000
68	C	78	THR	0	-0.035	-0.010	36.441	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	79	ILE	0	-0.014	-0.008	36.085	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	80	LYS	1	0.955	0.980	31.317	0.038	0.038	0.000	0.000	0.000	0.000
71	C	81	LYS	1	0.992	1.011	36.454	0.057	0.057	0.000	0.000	0.000	0.000
72	C	82	THR	0	-0.004	-0.001	31.988	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	83	SER	0	-0.051	-0.032	33.673	0.009	0.009	0.000	0.000	0.000	0.000
74	C	84	ASP	-1	-0.873	-0.932	28.364	-0.109	-0.109	0.000	0.000	0.000	0.000
75	C	85	ARG	1	0.931	0.964	22.728	0.193	0.193	0.000	0.000	0.000	0.000
76	C	86	ILE	0	-0.036	0.002	27.496	0.009	0.009	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.047	0.018	27.198	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	88	ALA	0	0.019	0.003	28.139	0.000	0.000	0.000	0.000	0.000	0.000
79	C	89	THR	0	-0.003	-0.018	30.020	0.008	0.008	0.000	0.000	0.000	0.000
80	C	90	ASP	-1	-0.846	-0.916	31.852	-0.050	-0.050	0.000	0.000	0.000	0.000
81	C	91	MET	0	0.061	0.078	30.331	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	92	THR	0	-0.088	-0.065	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	93	PHE	0	0.072	0.019	34.894	0.005	0.005	0.000	0.000	0.000	0.000
84	C	94	ALA	0	0.014	-0.016	36.509	0.004	0.004	0.000	0.000	0.000	0.000
85	C	95	ALA	0	0.014	0.018	35.420	0.002	0.002	0.000	0.000	0.000	0.000
86	C	96	LEU	0	0.039	0.017	37.356	0.005	0.005	0.000	0.000	0.000	0.000
87	C	97	ASP	-1	-0.824	-0.908	40.718	-0.042	-0.042	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.008	-0.016	39.008	0.001	0.001	0.000	0.000	0.000	0.000
89	C	99	LEU	0	0.036	0.028	39.955	0.002	0.002	0.000	0.000	0.000	0.000
90	C	100	ILE	0	-0.030	0.000	42.043	0.003	0.003	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.791	0.864	43.552	0.043	0.043	0.000	0.000	0.000	0.000
92	C	102	VAL	0	0.043	0.025	41.243	0.001	0.001	0.000	0.000	0.000	0.000
93	C	103	ARG	1	0.883	0.954	44.637	0.014	0.014	0.000	0.000	0.000	0.000
94	C	104	LEU	0	-0.053	-0.049	47.263	0.002	0.002	0.000	0.000	0.000	0.000
95	C	105	VAL	0	-0.001	-0.003	46.618	0.000	0.000	0.000	0.000	0.000	0.000
96	C	106	GLU	-1	-0.939	-0.943	45.983	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	107	GLU	-1	-0.876	-0.948	49.800	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	108	THR	0	-0.097	-0.073	51.973	0.000	0.000	0.000	0.000	0.000	0.000
99	C	109	GLY	0	-0.014	-0.002	53.743	0.000	0.000	0.000	0.000	0.000	0.000
100	C	110	ASN	0	0.015	0.015	55.283	0.001	0.001	0.000	0.000	0.000	0.000
101	C	111	SER	0	0.057	0.026	57.458	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	112	GLU	-1	-0.882	-0.940	60.709	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	113	ASN	0	-0.024	-0.023	56.267	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	114	LEU	0	-0.017	-0.009	56.609	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	115	ASN	0	0.009	0.006	58.284	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	116	THR	0	-0.033	-0.011	58.912	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	117	ILE	0	-0.022	-0.028	53.950	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	118	LYS	1	0.907	0.971	57.280	0.017	0.017	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.008	0.011	59.201	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	120	LYS	1	0.908	0.943	58.238	0.019	0.019	0.000	0.000	0.000	0.000
111	C	121	ILE	0	-0.004	-0.014	52.207	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	122	ALA	0	0.076	0.035	56.699	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	123	SER	0	-0.086	-0.027	59.257	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	124	HIS	0	-0.017	-0.009	52.211	0.000	0.000	0.000	0.000	0.000	0.000
115	C	125	PRO	0	0.032	0.010	53.148	0.000	0.000	0.000	0.000	0.000	0.000
116	C	126	LEU	0	-0.001	-0.009	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	127	ILE	0	0.019	0.028	52.459	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	128	GLN	0	0.033	0.021	54.801	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	129	ALA	0	-0.035	-0.011	53.569	0.000	0.000	0.000	0.000	0.000	0.000
120	C	130	TYR	0	0.027	-0.023	47.481	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	131	GLY	0	0.004	0.024	54.120	0.000	0.000	0.000	0.000	0.000	0.000
122	C	132	LEU	0	-0.046	-0.027	52.936	0.000	0.000	0.000	0.000	0.000	0.000
123	C	133	PRO	0	0.001	0.007	56.521	0.001	0.001	0.000	0.000	0.000	0.000
124	C	134	LEU	0	-0.007	-0.013	56.297	0.000	0.000	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.859	-0.930	59.157	-0.022	-0.022	0.000	0.000	0.000	0.000
126	C	136	ASP	-1	-0.778	-0.886	56.622	-0.022	-0.022	0.000	0.000	0.000	0.000
127	C	137	ALA	0	0.038	0.001	55.489	0.000	0.000	0.000	0.000	0.000	0.000
128	C	138	LYS	1	0.786	0.885	52.415	0.019	0.019	0.000	0.000	0.000	0.000
129	C	139	SER	0	0.069	0.033	52.579	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	140	VAL	0	0.008	0.001	53.854	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	141	ARG	1	0.937	0.966	49.392	0.018	0.018	0.000	0.000	0.000	0.000
132	C	142	LEU	0	0.013	0.010	48.561	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	143	ALA	0	0.012	0.006	49.546	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	144	ILE	0	-0.055	-0.012	47.510	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	145	MET	0	-0.029	-0.001	42.443	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	146	LEU	0	-0.004	0.015	45.201	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	147	GLY	0	-0.041	-0.025	44.903	0.001	0.001	0.000	0.000	0.000	0.000
138	C	148	GLY	0	0.014	0.021	42.581	0.000	0.000	0.000	0.000	0.000	0.000
139	C	149	SER	0	-0.013	-0.023	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	150	LEU	0	0.049	0.027	38.357	0.002	0.002	0.000	0.000	0.000	0.000
141	C	151	PRO	0	-0.002	-0.009	33.251	0.003	0.003	0.000	0.000	0.000	0.000
142	C	152	LEU	0	0.011	0.017	32.986	0.002	0.002	0.000	0.000	0.000	0.000
143	C	153	ILE	0	0.020	0.020	35.533	0.005	0.005	0.000	0.000	0.000	0.000
144	C	154	ALA	0	0.018	0.016	36.213	0.004	0.004	0.000	0.000	0.000	0.000
145	C	155	SER	0	-0.047	-0.043	33.527	0.003	0.003	0.000	0.000	0.000	0.000
146	C	156	VAL	0	-0.020	-0.014	35.347	0.006	0.006	0.000	0.000	0.000	0.000
147	C	157	ASP	-1	-0.752	-0.862	38.120	-0.013	-0.013	0.000	0.000	0.000	0.000
148	C	158	SER	0	-0.023	-0.008	40.168	0.001	0.001	0.000	0.000	0.000	0.000
149	C	159	PHE	0	-0.018	-0.024	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	160	GLU	-1	-0.764	-0.844	37.863	-0.031	-0.031	0.000	0.000	0.000	0.000
151	C	161	MET	0	-0.009	-0.010	40.218	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	162	ILE	0	-0.015	-0.006	43.184	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	163	SER	0	-0.035	-0.055	39.874	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	164	VAL	0	0.012	0.009	38.659	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	165	VAL	0	-0.007	0.012	41.214	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	166	LEU	0	0.004	0.010	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	167	ALA	0	0.008	0.005	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	168	ILE	0	-0.020	-0.022	42.035	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	169	TYR	0	0.002	0.004	43.641	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	170	GLN	0	-0.013	-0.023	42.930	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	171	ASP	-1	-0.807	-0.850	41.797	-0.083	-0.083	0.000	0.000	0.000	0.000
162	C	172	ALA	0	-0.043	-0.008	44.041	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	173	LYS	1	0.963	0.978	47.196	0.047	0.047	0.000	0.000	0.000	0.000
164	C	174	TYR	0	0.015	0.011	45.729	0.000	0.000	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.922	0.954	47.724	0.064	0.064	0.000	0.000	0.000	0.000
166	C	176	ASP	-1	-0.889	-0.939	50.403	-0.050	-0.050	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.029	-0.011	48.460	0.002	0.002	0.000	0.000	0.000	0.000
168	C	178	GLY	0	-0.085	-0.033	49.900	0.000	0.000	0.000	0.000	0.000	0.000
169	C	179	ILE	0	-0.028	-0.009	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	180	ASP	-1	-0.866	-0.950	44.535	-0.084	-0.084	0.000	0.000	0.000	0.000
171	C	181	GLN	0	0.058	0.018	40.730	-0.007	-0.007	0.000	0.000	0.000	0.000
172	C	182	LYS	1	0.900	0.960	39.348	0.100	0.100	0.000	0.000	0.000	0.000
173	C	183	LYS	1	0.872	0.941	38.812	0.087	0.087	0.000	0.000	0.000	0.000
174	C	184	TYR	0	-0.024	-0.021	38.792	0.000	0.000	0.000	0.000	0.000	0.000
175	C	185	ASP	-1	-0.771	-0.854	36.197	-0.108	-0.108	0.000	0.000	0.000	0.000
176	C	186	THR	0	-0.081	-0.115	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	187	ARG	1	1.009	1.020	36.816	0.093	0.093	0.000	0.000	0.000	0.000
178	C	188	GLU	-1	-0.844	-0.923	32.551	-0.137	-0.137	0.000	0.000	0.000	0.000
179	C	189	ALA	0	-0.081	-0.047	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	190	LEU	0	0.007	-0.014	35.882	0.003	0.003	0.000	0.000	0.000	0.000
181	C	191	GLY	0	0.012	0.003	33.443	0.003	0.003	0.000	0.000	0.000	0.000
182	C	192	LYS	1	0.849	0.906	30.973	0.119	0.119	0.000	0.000	0.000	0.000
183	C	193	VAL	0	-0.008	0.003	32.247	0.004	0.004	0.000	0.000	0.000	0.000
184	C	194	CYS	0	-0.012	0.000	33.979	0.007	0.007	0.000	0.000	0.000	0.000
185	C	195	THR	0	-0.012	0.003	27.561	0.000	0.000	0.000	0.000	0.000	0.000
186	C	196	VAL	0	-0.005	0.005	30.088	0.004	0.004	0.000	0.000	0.000	0.000
187	C	197	LEU	0	-0.038	-0.023	31.751	0.007	0.007	0.000	0.000	0.000	0.000
188	C	198	LYS	1	1.000	0.991	27.468	0.090	0.090	0.000	0.000	0.000	0.000
189	C	199	SER	0	-0.059	-0.030	27.235	0.004	0.004	0.000	0.000	0.000	0.000
190	C	200	LYS	1	0.758	0.898	29.104	0.034	0.034	0.000	0.000	0.000	0.000
191	C	201	ALA	0	-0.030	-0.004	31.301	0.006	0.006	0.000	0.000	0.000	0.000
192	C	202	PHE	0	-0.005	-0.004	32.797	0.005	0.005	0.000	0.000	0.000	0.000
193	C	203	GLU	-1	-0.853	-0.915	36.231	-0.023	-0.023	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.047	-0.038	38.731	0.002	0.002	0.000	0.000	0.000	0.000
195	C	205	ASN	0	0.051	0.023	41.677	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	206	GLU	-1	-0.855	-0.941	44.293	-0.019	-0.019	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.879	-0.941	47.545	-0.014	-0.014	0.000	0.000	0.000	0.000
198	C	208	GLN	0	-0.042	-0.029	42.633	-0.003	-0.003	0.000	0.000	0.000	0.000
199	C	209	VAL	0	-0.017	-0.019	45.010	-0.003	-0.003	0.000	0.000	0.000	0.000
200	C	210	LYS	1	0.946	0.969	46.986	0.016	0.016	0.000	0.000	0.000	0.000
201	C	211	LYS	1	0.947	0.992	44.431	0.024	0.024	0.000	0.000	0.000	0.000
202	C	212	GLY	0	-0.025	-0.016	47.020	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	213	LYS	1	0.958	0.966	47.845	0.031	0.031	0.000	0.000	0.000	0.000
204	C	214	GLU	-1	-0.858	-0.921	50.908	-0.021	-0.021	0.000	0.000	0.000	0.000
205	C	215	TYR	0	0.003	-0.009	47.405	0.000	0.000	0.000	0.000	0.000	0.000
206	C	216	ALA	0	0.002	-0.009	49.298	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	217	ALA	0	-0.025	-0.009	50.959	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	218	ILE	0	0.019	0.021	53.754	0.000	0.000	0.000	0.000	0.000	0.000
209	C	219	LEU	0	0.002	0.000	48.721	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	220	SER	0	-0.064	-0.005	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	221	SER	0	-0.028	-0.009	54.775	0.000	0.000	0.000	0.000	0.000	0.000
212	C	222	SER	0	-0.068	-0.049	54.620	0.002	0.002	0.000	0.000	0.000	0.000
213	C	223	ASN	0	-0.041	-0.013	57.217	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	224	PRO	0	0.001	-0.003	54.448	0.000	0.000	0.000	0.000	0.000	0.000
215	C	225	ASN	0	0.033	0.022	56.762	0.001	0.001	0.000	0.000	0.000	0.000
216	C	226	ALA	0	-0.061	-0.019	54.659	0.000	0.000	0.000	0.000	0.000	0.000
217	C	227	LYS	1	1.030	0.990	52.611	0.053	0.053	0.000	0.000	0.000	0.000
218	C	228	GLY	0	-0.058	-0.031	55.839	0.001	0.001	0.000	0.000	0.000	0.000
219	C	229	SER	0	0.029	0.008	56.808	0.001	0.001	0.000	0.000	0.000	0.000
220	C	230	ILE	0	0.039	0.039	58.553	0.001	0.001	0.000	0.000	0.000	0.000
221	C	231	ALA	0	0.014	-0.001	60.158	0.001	0.001	0.000	0.000	0.000	0.000
222	C	232	MET	0	-0.050	-0.027	58.160	0.000	0.000	0.000	0.000	0.000	0.000
223	C	233	GLU	-1	-0.829	-0.949	61.966	-0.037	-0.037	0.000	0.000	0.000	0.000
224	C	234	HIS	0	0.017	0.020	64.920	0.002	0.002	0.000	0.000	0.000	0.000
225	C	235	TYR	0	-0.016	0.002	63.617	0.001	0.001	0.000	0.000	0.000	0.000
226	C	236	SER	0	0.037	0.047	65.877	0.000	0.000	0.000	0.000	0.000	0.000
227	C	237	GLU	-1	-0.967	-0.997	66.868	-0.033	-0.033	0.000	0.000	0.000	0.000
228	C	238	THR	0	-0.085	-0.047	68.397	0.000	0.000	0.000	0.000	0.000	0.000
229	C	239	LEU	0	0.024	0.011	62.338	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	240	ASN	0	-0.001	-0.018	65.481	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	241	LYS	1	1.007	1.019	67.106	0.034	0.034	0.000	0.000	0.000	0.000
232	C	242	PHE	0	0.002	0.002	64.667	0.000	0.000	0.000	0.000	0.000	0.000
233	C	243	TYR	0	-0.028	-0.021	59.501	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	244	GLU	-1	-0.939	-0.967	64.639	-0.038	-0.038	0.000	0.000	0.000	0.000
235	C	245	MET	0	-0.031	-0.013	67.073	0.000	0.000	0.000	0.000	0.000	0.000
236	C	246	PHE	0	-0.049	-0.013	61.860	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	247	GLY	0	0.000	0.007	63.183	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	248	VAL	0	-0.047	-0.027	60.714	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.968	0.978	64.155	0.044	0.044	0.000	0.000	0.000	0.000
240	C	250	LYS	1	0.905	0.965	59.665	0.050	0.050	0.000	0.000	0.000	0.000
241	C	251	GLN	0	0.005	0.006	65.510	0.001	0.001	0.000	0.000	0.000	0.000
242	C	252	ALA	0	0.014	0.011	67.459	0.000	0.000	0.000	0.000	0.000	0.000
243	C	253	LYS	1	0.924	0.965	67.704	0.036	0.036	0.000	0.000	0.000	0.000
244	C	254	LEU	0	-0.003	-0.010	68.316	0.001	0.001	0.000	0.000	0.000	0.000
245	C	255	ALA	0	0.022	0.023	71.304	0.000	0.000	0.000	0.000	0.000	0.000
246	C	256	GLU	-1	-0.929	-0.966	72.172	-0.029	-0.029	0.000	0.000	0.000	0.000
247	C	257	LEU	0	-0.058	-0.040	71.915	0.000	0.000	0.000	0.000	0.000	0.000
248	C	258	ALA	0	0.005	0.018	75.266	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:VAL)