FMO DATABASE

FMODB ID: 2213R

Calculation Name: 5CH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CH6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A182

Base Structure: X-ray

Registration Date: 2023-06-20

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3829138.357598
FMO2-HF: Nuclear repulsion	3714397.199923
FMO2-HF: Total energy	-114741.157675
FMO2-MP2: Total energy	-115072.742896

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:106:PRO)

Summations of interaction energy for fragment #1(A:106:PRO)

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.
-1.986	0.666	5.653	-3.311	-4.994	0.004

Interaction energy analysis for fragmet #1(A:106:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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	A	108	GLN	0	0.009	-0.007	1.909	-2.607	-0.352	5.650	-3.237	-4.667	0.004
4	A	109	THR	0	-0.045	-0.028	3.653	-0.197	0.200	0.003	-0.074	-0.327	0.000
5	A	110	SER	0	0.002	0.004	5.729	0.236	0.236	0.000	0.000	0.000	0.000
6	A	111	VAL	0	-0.039	0.007	8.216	0.092	0.092	0.000	0.000	0.000	0.000
7	A	112	SER	0	0.054	0.031	10.135	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	113	GLU	-1	-0.877	-0.959	12.029	-0.244	-0.244	0.000	0.000	0.000	0.000
9	A	114	LEU	0	0.025	0.011	13.160	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	115	GLY	0	0.051	0.025	14.446	0.006	0.006	0.000	0.000	0.000	0.000
11	A	116	PHE	0	0.012	0.009	8.895	0.010	0.010	0.000	0.000	0.000	0.000
12	A	117	LEU	0	-0.043	-0.029	12.396	0.009	0.009	0.000	0.000	0.000	0.000
13	A	118	CYS	0	-0.040	-0.006	15.376	0.012	0.012	0.000	0.000	0.000	0.000
14	A	119	GLY	0	0.058	0.027	14.929	0.010	0.010	0.000	0.000	0.000	0.000
15	A	120	MET	0	-0.080	-0.051	11.825	0.003	0.003	0.000	0.000	0.000	0.000
16	A	121	MET	0	-0.074	-0.008	14.856	0.005	0.005	0.000	0.000	0.000	0.000
17	A	122	ARG	1	0.951	0.990	12.886	0.255	0.255	0.000	0.000	0.000	0.000
18	A	123	SER	0	0.053	-0.001	18.795	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	124	ARG	1	0.892	0.934	21.468	0.109	0.109	0.000	0.000	0.000	0.000
20	A	125	GLY	0	0.003	0.002	18.168	0.001	0.001	0.000	0.000	0.000	0.000
21	A	126	LEU	0	0.093	0.061	19.163	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	127	ARG	1	0.939	0.968	20.553	0.095	0.095	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.898	0.940	20.919	0.132	0.132	0.000	0.000	0.000	0.000
24	A	129	TYR	0	0.054	0.040	17.686	0.004	0.004	0.000	0.000	0.000	0.000
25	A	130	ILE	0	0.049	0.011	20.644	0.006	0.006	0.000	0.000	0.000	0.000
26	A	131	ILE	0	-0.068	-0.064	23.869	0.007	0.007	0.000	0.000	0.000	0.000
27	A	132	SER	0	0.000	-0.017	22.182	0.008	0.008	0.000	0.000	0.000	0.000
28	A	133	HIS	0	-0.037	0.004	19.642	0.000	0.000	0.000	0.000	0.000	0.000
29	A	134	LEU	0	-0.040	-0.014	24.443	0.007	0.007	0.000	0.000	0.000	0.000
30	A	135	SER	0	-0.036	-0.005	27.560	0.005	0.005	0.000	0.000	0.000	0.000
31	A	136	ASP	-1	-0.844	-0.900	26.859	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	137	VAL	0	0.014	-0.008	27.156	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	138	ALA	0	-0.011	-0.007	28.975	0.001	0.001	0.000	0.000	0.000	0.000
34	A	139	LYS	1	0.980	0.991	21.030	0.064	0.064	0.000	0.000	0.000	0.000
35	A	140	LEU	0	-0.032	-0.015	23.089	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	141	ARG	1	0.881	0.936	25.364	0.033	0.033	0.000	0.000	0.000	0.000
37	A	142	GLU	-1	-0.919	-0.954	25.810	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	143	GLU	-1	-0.942	-0.979	20.584	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	144	VAL	0	-0.042	-0.039	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	145	PRO	0	-0.005	0.006	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	146	ALA	0	0.012	0.010	22.171	0.002	0.002	0.000	0.000	0.000	0.000
42	A	147	ALA	0	-0.006	-0.014	18.247	0.001	0.001	0.000	0.000	0.000	0.000
43	A	148	LEU	0	0.029	0.009	19.713	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	149	LYS	1	0.912	0.958	22.361	0.020	0.020	0.000	0.000	0.000	0.000
45	A	150	GLY	0	-0.051	-0.009	18.761	0.006	0.006	0.000	0.000	0.000	0.000
46	A	151	ALA	0	-0.024	-0.014	17.794	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	152	PRO	0	0.004	0.008	18.218	0.010	0.010	0.000	0.000	0.000	0.000
48	A	153	LYS	1	0.963	0.965	21.065	0.057	0.057	0.000	0.000	0.000	0.000
49	A	154	PRO	0	0.115	0.059	23.932	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	155	ALA	0	0.057	0.024	25.034	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.957	0.976	24.156	0.077	0.077	0.000	0.000	0.000	0.000
52	A	157	LEU	0	0.018	0.024	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	158	VAL	0	0.024	-0.001	24.625	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	159	LEU	0	-0.011	-0.002	27.068	0.000	0.000	0.000	0.000	0.000	0.000
55	A	160	GLU	-1	-0.858	-0.906	24.229	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	161	CYS	0	-0.128	-0.064	24.543	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	162	ILE	0	-0.012	0.015	26.597	0.000	0.000	0.000	0.000	0.000	0.000
58	A	163	GLY	0	-0.010	0.006	30.022	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	164	ARG	1	0.997	0.968	30.654	0.062	0.062	0.000	0.000	0.000	0.000
60	A	165	PHE	0	-0.030	-0.036	29.237	0.002	0.002	0.000	0.000	0.000	0.000
61	A	166	PHE	0	-0.009	0.012	33.505	0.003	0.003	0.000	0.000	0.000	0.000
62	A	167	LEU	0	0.068	0.040	35.104	0.002	0.002	0.000	0.000	0.000	0.000
63	A	168	GLN	0	0.011	-0.010	37.558	0.002	0.002	0.000	0.000	0.000	0.000
64	A	169	GLY	0	-0.014	0.000	39.380	0.002	0.002	0.000	0.000	0.000	0.000
65	A	170	SER	0	-0.036	-0.002	36.722	0.000	0.000	0.000	0.000	0.000	0.000
66	A	171	LYS	1	0.892	0.933	37.635	0.036	0.036	0.000	0.000	0.000	0.000
67	A	172	ALA	0	-0.011	-0.006	37.174	0.000	0.000	0.000	0.000	0.000	0.000
68	A	173	PHE	0	0.039	0.020	39.005	0.001	0.001	0.000	0.000	0.000	0.000
69	A	174	GLY	0	0.038	0.021	41.823	0.002	0.002	0.000	0.000	0.000	0.000
70	A	175	LYS	1	0.917	0.955	35.105	0.058	0.058	0.000	0.000	0.000	0.000
71	A	176	ALA	0	0.142	0.095	41.074	0.001	0.001	0.000	0.000	0.000	0.000
72	A	177	THR	0	-0.044	-0.030	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	178	HIS	0	0.002	-0.001	37.799	0.001	0.001	0.000	0.000	0.000	0.000
74	A	179	MET	0	0.011	0.057	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	180	VAL	0	0.001	-0.001	33.031	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	181	PRO	0	0.019	-0.043	29.897	0.001	0.001	0.000	0.000	0.000	0.000
77	A	182	SER	0	-0.031	-0.018	29.732	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	183	ARG	1	0.946	0.980	30.806	0.047	0.047	0.000	0.000	0.000	0.000
79	A	184	GLN	0	0.078	0.055	31.791	0.002	0.002	0.000	0.000	0.000	0.000
80	A	185	ALA	0	0.010	-0.002	27.354	0.001	0.001	0.000	0.000	0.000	0.000
81	A	186	SER	0	-0.024	-0.020	29.347	0.000	0.000	0.000	0.000	0.000	0.000
82	A	187	LEU	0	-0.017	0.012	30.720	0.002	0.002	0.000	0.000	0.000	0.000
83	A	188	LEU	0	0.058	0.027	28.955	0.002	0.002	0.000	0.000	0.000	0.000
84	A	189	ILE	0	-0.023	0.000	24.400	0.000	0.000	0.000	0.000	0.000	0.000
85	A	190	LEU	0	-0.018	-0.012	28.325	0.002	0.002	0.000	0.000	0.000	0.000
86	A	191	GLU	-1	-0.851	-0.920	31.432	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	192	PHE	0	0.043	-0.010	26.225	0.002	0.002	0.000	0.000	0.000	0.000
88	A	193	PHE	0	0.027	-0.004	27.415	0.001	0.001	0.000	0.000	0.000	0.000
89	A	194	LEU	0	-0.016	0.007	28.936	0.003	0.003	0.000	0.000	0.000	0.000
90	A	195	LEU	0	0.003	-0.013	30.055	0.003	0.003	0.000	0.000	0.000	0.000
91	A	196	SER	0	-0.081	-0.024	26.430	0.002	0.002	0.000	0.000	0.000	0.000
92	A	197	ASP	-1	-0.921	-0.959	28.195	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	198	CYS	0	-0.037	-0.004	26.570	0.001	0.001	0.000	0.000	0.000	0.000
94	A	199	THR	0	-0.036	-0.030	29.343	0.000	0.000	0.000	0.000	0.000	0.000
95	A	200	GLU	-1	-0.975	-0.981	30.160	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	201	MET	0	-0.023	0.022	30.259	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	202	GLU	-1	-0.911	-0.980	29.229	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	203	PRO	0	0.038	0.002	32.064	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	204	SER	0	0.011	0.031	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	205	VAL	0	0.036	0.007	29.589	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	206	LYS	1	0.903	0.943	32.821	0.024	0.024	0.000	0.000	0.000	0.000
102	A	207	GLU	-1	-0.858	-0.941	35.766	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	208	GLU	-1	-0.994	-0.977	32.621	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	209	ALA	0	-0.016	-0.027	34.186	0.000	0.000	0.000	0.000	0.000	0.000
105	A	210	ASP	-1	-0.875	-0.922	36.034	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	211	LEU	0	0.043	0.012	39.374	0.001	0.001	0.000	0.000	0.000	0.000
107	A	212	ALA	0	-0.038	-0.035	36.856	0.000	0.000	0.000	0.000	0.000	0.000
108	A	213	ALA	0	0.034	0.003	38.902	0.001	0.001	0.000	0.000	0.000	0.000
109	A	214	VAL	0	0.002	0.004	40.816	0.001	0.001	0.000	0.000	0.000	0.000
110	A	215	THR	0	-0.085	-0.054	41.252	0.001	0.001	0.000	0.000	0.000	0.000
111	A	216	TRP	0	-0.016	0.009	37.311	0.000	0.000	0.000	0.000	0.000	0.000
112	A	217	ARG	1	0.927	0.957	42.789	0.024	0.024	0.000	0.000	0.000	0.000
113	A	218	LYS	1	0.916	0.956	46.017	0.031	0.031	0.000	0.000	0.000	0.000
114	A	219	ARG	1	0.916	0.981	42.523	0.037	0.037	0.000	0.000	0.000	0.000
115	A	220	LEU	0	0.017	0.005	44.652	0.001	0.001	0.000	0.000	0.000	0.000
116	A	221	ILE	0	-0.041	-0.023	47.771	0.001	0.001	0.000	0.000	0.000	0.000
117	A	222	ASN	0	-0.072	-0.044	50.257	0.001	0.001	0.000	0.000	0.000	0.000
118	A	223	GLU	-1	-0.947	-0.968	46.453	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	224	GLY	0	0.009	0.017	51.139	0.000	0.000	0.000	0.000	0.000	0.000
120	A	225	GLY	0	-0.038	-0.008	52.317	0.001	0.001	0.000	0.000	0.000	0.000
121	A	226	VAL	0	-0.024	-0.023	47.948	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	227	SER	0	-0.008	-0.015	49.804	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	228	ASN	0	-0.021	0.004	51.580	0.001	0.001	0.000	0.000	0.000	0.000
124	A	229	ALA	0	0.064	0.030	46.212	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	230	SER	0	-0.086	-0.026	43.273	0.000	0.000	0.000	0.000	0.000	0.000
126	A	231	ASP	-1	-0.761	-0.882	43.284	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	232	ILE	0	-0.050	-0.032	37.908	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	233	ASP	-1	-0.839	-0.958	40.110	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	234	ALA	0	0.021	0.004	41.507	0.000	0.000	0.000	0.000	0.000	0.000
130	A	235	ARG	1	0.884	0.953	37.548	0.031	0.031	0.000	0.000	0.000	0.000
131	A	236	GLY	0	-0.024	-0.033	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	237	LEU	0	-0.010	-0.003	37.792	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	238	LEU	0	-0.006	0.003	40.060	0.001	0.001	0.000	0.000	0.000	0.000
134	A	239	LEU	0	0.049	0.011	34.466	0.001	0.001	0.000	0.000	0.000	0.000
135	A	240	LEU	0	-0.027	-0.024	34.975	0.000	0.000	0.000	0.000	0.000	0.000
136	A	241	VAL	0	0.014	0.003	36.791	0.000	0.000	0.000	0.000	0.000	0.000
137	A	242	ALA	0	-0.057	-0.009	37.831	0.001	0.001	0.000	0.000	0.000	0.000
138	A	243	SER	0	0.011	0.025	33.173	0.001	0.001	0.000	0.000	0.000	0.000
139	A	244	PHE	0	-0.050	-0.042	30.654	0.000	0.000	0.000	0.000	0.000	0.000
140	A	245	GLY	0	0.004	-0.003	36.121	0.001	0.001	0.000	0.000	0.000	0.000
141	A	246	ILE	0	-0.058	-0.034	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	247	PRO	0	0.055	0.031	42.515	0.001	0.001	0.000	0.000	0.000	0.000
143	A	248	ALA	0	-0.002	0.001	44.595	0.001	0.001	0.000	0.000	0.000	0.000
144	A	249	LEU	0	-0.008	-0.025	47.682	0.001	0.001	0.000	0.000	0.000	0.000
145	A	250	PHE	0	-0.039	-0.002	43.790	0.000	0.000	0.000	0.000	0.000	0.000
146	A	251	ARG	1	0.991	1.008	48.793	0.020	0.020	0.000	0.000	0.000	0.000
147	A	252	ASN	0	0.069	0.002	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	253	GLU	-1	-0.871	-0.933	51.704	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	254	ASP	-1	-0.801	-0.889	49.000	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	255	LEU	0	0.027	0.008	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	256	ARG	1	0.995	1.002	48.053	0.015	0.015	0.000	0.000	0.000	0.000
152	A	257	ASN	0	-0.030	-0.032	49.729	0.000	0.000	0.000	0.000	0.000	0.000
153	A	258	LEU	0	0.010	0.032	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	259	ILE	0	-0.022	-0.004	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	260	ARG	1	0.927	0.948	46.601	0.019	0.019	0.000	0.000	0.000	0.000
156	A	261	LEU	0	-0.048	-0.023	47.041	0.000	0.000	0.000	0.000	0.000	0.000
157	A	262	SER	0	-0.013	0.012	42.029	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	263	CYS	0	-0.002	0.000	42.563	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	264	PRO	0	0.019	-0.003	42.567	0.000	0.000	0.000	0.000	0.000	0.000
160	A	265	LYS	1	0.870	0.908	42.154	0.014	0.014	0.000	0.000	0.000	0.000
161	A	266	GLU	-1	-0.881	-0.921	39.846	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	267	ILE	0	-0.006	-0.011	36.255	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	268	SER	0	0.012	-0.001	38.603	0.000	0.000	0.000	0.000	0.000	0.000
164	A	269	ASP	-1	-0.931	-0.953	36.529	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	270	ALA	0	-0.017	-0.021	34.325	0.001	0.001	0.000	0.000	0.000	0.000
166	A	271	LEU	0	-0.039	-0.013	35.834	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	272	ARG	1	0.874	0.929	38.872	0.012	0.012	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.873	0.962	31.860	0.019	0.019	0.000	0.000	0.000	0.000
169	A	274	SER	0	-0.039	-0.007	37.205	0.000	0.000	0.000	0.000	0.000	0.000
170	A	275	ARG	1	0.990	0.972	36.008	0.019	0.019	0.000	0.000	0.000	0.000
171	A	276	PHE	0	-0.047	0.000	36.674	0.001	0.001	0.000	0.000	0.000	0.000
172	A	277	LEU	0	0.034	-0.005	40.958	0.001	0.001	0.000	0.000	0.000	0.000
173	A	278	LEU	0	-0.040	-0.007	41.505	0.001	0.001	0.000	0.000	0.000	0.000
174	A	279	ALA	0	-0.012	0.013	44.498	0.001	0.001	0.000	0.000	0.000	0.000
175	A	280	ARG	1	0.884	0.943	46.111	0.018	0.018	0.000	0.000	0.000	0.000
176	A	281	VAL	0	0.030	0.010	46.348	0.000	0.000	0.000	0.000	0.000	0.000
177	A	282	PRO	0	-0.011	-0.015	48.710	0.000	0.000	0.000	0.000	0.000	0.000
178	A	283	ASP	-1	-0.866	-0.931	51.523	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	284	VAL	0	-0.064	-0.012	50.216	0.000	0.000	0.000	0.000	0.000	0.000
180	A	285	ILE	0	-0.013	-0.001	51.046	0.000	0.000	0.000	0.000	0.000	0.000
181	A	286	GLN	0	0.007	0.003	54.439	0.001	0.001	0.000	0.000	0.000	0.000
182	A	287	GLY	0	-0.013	-0.009	56.301	0.000	0.000	0.000	0.000	0.000	0.000
183	A	288	MET	0	-0.046	-0.013	53.903	0.000	0.000	0.000	0.000	0.000	0.000
184	A	289	ILE	0	-0.005	-0.009	57.577	0.000	0.000	0.000	0.000	0.000	0.000
185	A	290	LYS	1	0.900	0.951	60.308	0.009	0.009	0.000	0.000	0.000	0.000
186	A	291	ASN	0	-0.024	-0.016	59.942	0.000	0.000	0.000	0.000	0.000	0.000
187	A	292	GLN	0	0.023	0.029	62.306	0.000	0.000	0.000	0.000	0.000	0.000
188	A	293	MET	0	-0.071	-0.019	57.723	0.000	0.000	0.000	0.000	0.000	0.000
189	A	294	ASN	0	0.044	0.023	58.635	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	295	VAL	0	0.041	0.023	57.338	0.000	0.000	0.000	0.000	0.000	0.000
191	A	296	GLU	-1	-0.843	-0.937	54.885	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	297	ALA	0	-0.036	-0.031	53.977	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	298	VAL	0	0.013	-0.001	54.141	0.000	0.000	0.000	0.000	0.000	0.000
194	A	299	ASP	-1	-0.739	-0.837	51.368	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	300	PHE	0	-0.040	-0.009	49.734	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	301	ALA	0	-0.011	-0.018	49.233	0.000	0.000	0.000	0.000	0.000	0.000
197	A	302	TYR	0	0.076	0.033	49.925	0.000	0.000	0.000	0.000	0.000	0.000
198	A	303	THR	0	-0.031	-0.039	44.923	0.000	0.000	0.000	0.000	0.000	0.000
199	A	304	PHE	0	-0.037	-0.046	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	305	GLY	0	-0.025	0.001	45.573	0.000	0.000	0.000	0.000	0.000	0.000
201	A	306	LEU	0	-0.047	-0.017	46.554	0.001	0.001	0.000	0.000	0.000	0.000
202	A	307	GLU	-1	-0.849	-0.920	49.459	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	308	GLU	-1	-0.905	-0.968	51.108	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	309	LYS	1	0.864	0.948	50.614	0.008	0.008	0.000	0.000	0.000	0.000
205	A	310	PHE	0	-0.010	-0.008	52.463	0.000	0.000	0.000	0.000	0.000	0.000
206	A	311	PRO	0	-0.018	-0.003	56.666	0.000	0.000	0.000	0.000	0.000	0.000
207	A	312	ILE	0	0.062	0.031	54.759	0.000	0.000	0.000	0.000	0.000	0.000
208	A	313	TRP	0	0.043	0.025	59.076	0.000	0.000	0.000	0.000	0.000	0.000
209	A	314	LYS	1	0.959	0.957	62.535	0.004	0.004	0.000	0.000	0.000	0.000
210	A	315	ILE	0	0.016	0.017	58.881	0.000	0.000	0.000	0.000	0.000	0.000
211	A	316	LEU	0	0.047	0.023	58.775	0.000	0.000	0.000	0.000	0.000	0.000
212	A	317	THR	0	-0.019	-0.001	62.697	0.000	0.000	0.000	0.000	0.000	0.000
213	A	318	SER	0	-0.057	-0.026	66.055	0.000	0.000	0.000	0.000	0.000	0.000
214	A	319	PHE	0	0.041	0.020	63.857	0.000	0.000	0.000	0.000	0.000	0.000
215	A	320	LEU	0	0.042	0.027	64.820	0.000	0.000	0.000	0.000	0.000	0.000
216	A	321	ARG	1	0.881	0.924	67.778	0.005	0.005	0.000	0.000	0.000	0.000
217	A	322	GLU	-1	-0.866	-0.906	69.648	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	323	HIS	0	0.095	0.022	66.637	0.000	0.000	0.000	0.000	0.000	0.000
219	A	324	LYS	1	0.846	0.914	70.816	0.005	0.005	0.000	0.000	0.000	0.000
220	A	325	GLU	-1	-0.982	-1.004	73.546	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	326	GLU	-1	-0.916	-0.962	72.474	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	327	TRP	0	-0.056	-0.034	74.037	0.000	0.000	0.000	0.000	0.000	0.000
223	A	328	LYS	1	0.923	0.953	75.916	0.005	0.005	0.000	0.000	0.000	0.000
224	A	329	ARG	1	0.931	0.989	77.683	0.006	0.006	0.000	0.000	0.000	0.000
225	A	330	THR	0	0.001	0.002	77.773	0.000	0.000	0.000	0.000	0.000	0.000
226	A	331	ARG	1	0.769	0.876	78.327	0.006	0.006	0.000	0.000	0.000	0.000
227	A	332	GLU	-1	-0.923	-0.953	81.783	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	333	GLU	-1	-0.922	-0.964	83.850	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	334	ASP	-1	-0.847	-0.930	84.713	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	335	SER	0	-0.148	-0.068	82.690	0.000	0.000	0.000	0.000	0.000	0.000
231	A	336	PRO	0	0.046	0.019	82.313	0.000	0.000	0.000	0.000	0.000	0.000
232	A	337	ILE	0	0.057	0.017	78.092	0.000	0.000	0.000	0.000	0.000	0.000
233	A	338	ARG	1	0.907	0.946	78.079	0.007	0.007	0.000	0.000	0.000	0.000
234	A	339	LEU	0	0.055	0.044	78.228	0.000	0.000	0.000	0.000	0.000	0.000
235	A	340	LYS	1	0.982	0.985	73.626	0.008	0.008	0.000	0.000	0.000	0.000
236	A	341	LYS	1	0.969	0.990	73.836	0.009	0.009	0.000	0.000	0.000	0.000
237	A	342	ALA	0	0.038	0.024	73.184	0.000	0.000	0.000	0.000	0.000	0.000
238	A	343	ASN	0	0.004	-0.014	73.356	0.000	0.000	0.000	0.000	0.000	0.000
239	A	344	GLU	-1	-0.909	-0.964	69.599	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	345	ASN	0	-0.027	-0.009	68.875	0.000	0.000	0.000	0.000	0.000	0.000
241	A	346	TYR	0	-0.026	0.008	68.358	0.000	0.000	0.000	0.000	0.000	0.000
242	A	347	LEU	0	0.017	0.000	67.127	0.000	0.000	0.000	0.000	0.000	0.000
243	A	348	SER	0	-0.009	0.001	64.778	0.000	0.000	0.000	0.000	0.000	0.000
244	A	349	ALA	0	0.039	0.033	64.002	0.000	0.000	0.000	0.000	0.000	0.000
245	A	350	MET	0	-0.019	-0.010	63.624	0.000	0.000	0.000	0.000	0.000	0.000
246	A	351	LYS	1	0.959	0.992	60.923	0.008	0.008	0.000	0.000	0.000	0.000
247	A	352	SER	0	-0.049	-0.019	59.613	0.000	0.000	0.000	0.000	0.000	0.000
248	A	353	VAL	0	0.035	0.010	58.737	0.000	0.000	0.000	0.000	0.000	0.000
249	A	354	THR	0	-0.020	-0.014	58.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	355	ARG	1	0.957	0.975	55.920	0.011	0.011	0.000	0.000	0.000	0.000
251	A	356	CYS	0	-0.034	0.008	54.643	0.000	0.000	0.000	0.000	0.000	0.000
252	A	357	LEU	0	-0.007	-0.018	53.863	0.000	0.000	0.000	0.000	0.000	0.000
253	A	358	GLU	-1	-0.890	-0.966	54.061	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	359	ASP	-1	-0.938	-0.953	50.840	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	360	HIS	0	-0.119	-0.078	48.605	0.000	0.000	0.000	0.000	0.000	0.000
256	A	361	ARG	1	0.906	0.955	44.339	0.010	0.010	0.000	0.000	0.000	0.000
257	A	362	VAL	0	0.008	0.021	51.786	0.001	0.001	0.000	0.000	0.000	0.000
258	A	363	ASP	-1	-0.883	-0.960	54.767	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	364	PRO	0	0.047	0.009	57.982	0.000	0.000	0.000	0.000	0.000	0.000
260	A	365	SER	0	-0.005	0.022	60.419	0.000	0.000	0.000	0.000	0.000	0.000
261	A	366	LYS	1	0.935	0.957	59.378	0.002	0.002	0.000	0.000	0.000	0.000
262	A	367	LEU	0	0.002	0.014	57.589	0.000	0.000	0.000	0.000	0.000	0.000
263	A	368	LEU	0	0.005	-0.018	60.946	0.000	0.000	0.000	0.000	0.000	0.000
264	A	369	SER	0	-0.027	0.003	64.069	0.000	0.000	0.000	0.000	0.000	0.000
265	A	370	GLY	0	-0.031	-0.011	66.323	0.000	0.000	0.000	0.000	0.000	0.000
266	A	371	TRP	0	-0.101	-0.050	67.478	0.000	0.000	0.000	0.000	0.000	0.000
267	A	372	HIS	0	0.043	0.018	68.124	0.000	0.000	0.000	0.000	0.000	0.000
268	A	373	ILE	0	0.023	-0.008	63.093	0.000	0.000	0.000	0.000	0.000	0.000
269	A	374	ASP	-1	-0.863	-0.923	64.195	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	375	GLU	-1	-0.949	-0.971	66.870	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	376	LYS	1	0.912	0.934	70.232	0.005	0.005	0.000	0.000	0.000	0.000
272	A	377	ILE	0	-0.022	-0.016	64.576	0.000	0.000	0.000	0.000	0.000	0.000
273	A	378	ILE	0	0.042	0.031	68.613	0.000	0.000	0.000	0.000	0.000	0.000
274	A	379	GLN	0	-0.033	-0.007	70.835	0.000	0.000	0.000	0.000	0.000	0.000
275	A	380	LEU	0	-0.013	-0.024	72.083	0.000	0.000	0.000	0.000	0.000	0.000
276	A	381	GLU	-1	-0.936	-0.967	67.518	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	382	LYS	1	0.946	0.963	72.260	0.004	0.004	0.000	0.000	0.000	0.000
278	A	383	GLU	-1	-0.830	-0.891	75.282	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	384	MET	0	-0.050	-0.022	71.601	0.000	0.000	0.000	0.000	0.000	0.000
280	A	385	ALA	0	0.018	0.023	75.046	0.000	0.000	0.000	0.000	0.000	0.000
281	A	386	ASP	-1	-0.944	-0.966	76.701	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	387	LEU	0	-0.112	-0.080	79.022	0.000	0.000	0.000	0.000	0.000	0.000
283	A	388	ASP	-1	-0.942	-0.960	75.611	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	389	LYS	1	0.952	0.975	78.996	0.005	0.005	0.000	0.000	0.000	0.000
285	A	390	LYS	1	0.887	0.959	81.770	0.005	0.005	0.000	0.000	0.000	0.000
286	A	391	MET	0	-0.011	0.017	81.267	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:106:PRO)