FMO DATABASE

FMODB ID: 9GYK2

Calculation Name: 5CH6-A-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	287
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3831464.9757
FMO2-HF: Nuclear repulsion	3716704.48065
FMO2-HF: Total energy	-114760.49505
FMO2-MP2: Total energy	-115092.164938

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.
61.483	64.177	5.216	-2.976	-4.936	-0.012

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 : 1 / q_Mulliken : 0.900 / q_NPA : 0.931

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	0.039	0.013	1.910	0.758	3.074	5.213	-2.899	-4.631	-0.012
4	A	109	THR	0	-0.038	-0.022	3.654	2.647	3.025	0.003	-0.077	-0.305	0.000
5	A	110	SER	0	0.007	0.006	5.727	4.135	4.135	0.000	0.000	0.000	0.000
6	A	111	VAL	0	-0.029	0.013	8.214	3.341	3.341	0.000	0.000	0.000	0.000
7	A	112	SER	0	0.056	0.032	10.134	-0.738	-0.738	0.000	0.000	0.000	0.000
8	A	113	GLU	-1	-0.879	-0.960	12.027	-19.393	-19.393	0.000	0.000	0.000	0.000
9	A	114	LEU	0	0.032	0.016	13.158	0.387	0.387	0.000	0.000	0.000	0.000
10	A	115	GLY	0	0.053	0.026	14.444	0.510	0.510	0.000	0.000	0.000	0.000
11	A	116	PHE	0	0.000	0.003	8.892	0.449	0.449	0.000	0.000	0.000	0.000
12	A	117	LEU	0	-0.043	-0.029	12.394	0.657	0.657	0.000	0.000	0.000	0.000
13	A	118	CYS	0	-0.035	-0.002	15.374	0.953	0.953	0.000	0.000	0.000	0.000
14	A	119	GLY	0	0.065	0.029	14.928	0.625	0.625	0.000	0.000	0.000	0.000
15	A	120	MET	0	-0.088	-0.055	11.823	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	121	MET	0	-0.070	-0.005	14.855	0.843	0.843	0.000	0.000	0.000	0.000
17	A	122	ARG	1	0.944	0.986	12.883	19.677	19.677	0.000	0.000	0.000	0.000
18	A	123	SER	0	0.058	0.000	18.793	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	124	ARG	1	0.893	0.936	21.465	11.727	11.727	0.000	0.000	0.000	0.000
20	A	125	GLY	0	0.001	0.002	18.164	0.151	0.151	0.000	0.000	0.000	0.000
21	A	126	LEU	0	0.092	0.060	19.160	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	127	ARG	1	0.940	0.969	20.550	11.422	11.422	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.899	0.941	20.914	12.849	12.849	0.000	0.000	0.000	0.000
24	A	129	TYR	0	0.054	0.038	17.682	0.234	0.234	0.000	0.000	0.000	0.000
25	A	130	ILE	0	0.051	0.012	20.641	0.248	0.248	0.000	0.000	0.000	0.000
26	A	131	ILE	0	-0.073	-0.065	23.866	0.401	0.401	0.000	0.000	0.000	0.000
27	A	132	SER	0	0.001	-0.016	22.176	0.514	0.514	0.000	0.000	0.000	0.000
28	A	133	HIS	0	-0.039	0.002	19.636	-0.318	-0.318	0.000	0.000	0.000	0.000
29	A	134	LEU	0	-0.037	-0.012	24.440	0.321	0.321	0.000	0.000	0.000	0.000
30	A	135	SER	0	-0.035	-0.004	27.576	0.371	0.371	0.000	0.000	0.000	0.000
31	A	136	ASP	-1	-0.845	-0.901	26.856	-10.585	-10.585	0.000	0.000	0.000	0.000
32	A	137	VAL	0	0.017	-0.008	27.153	-0.322	-0.322	0.000	0.000	0.000	0.000
33	A	138	ALA	0	-0.009	-0.006	28.972	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	139	LYS	1	0.978	0.990	21.027	13.891	13.891	0.000	0.000	0.000	0.000
35	A	140	LEU	0	-0.036	-0.017	23.086	-0.315	-0.315	0.000	0.000	0.000	0.000
36	A	141	ARG	1	0.885	0.939	25.361	9.332	9.332	0.000	0.000	0.000	0.000
37	A	142	GLU	-1	-0.916	-0.952	25.809	-10.883	-10.883	0.000	0.000	0.000	0.000
38	A	143	GLU	-1	-0.944	-0.981	20.582	-14.967	-14.967	0.000	0.000	0.000	0.000
39	A	144	VAL	0	-0.046	-0.043	22.039	-0.481	-0.481	0.000	0.000	0.000	0.000
40	A	145	PRO	0	-0.001	0.008	23.176	-0.193	-0.193	0.000	0.000	0.000	0.000
41	A	146	ALA	0	0.014	0.011	22.170	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	147	ALA	0	-0.009	-0.016	18.245	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	148	LEU	0	0.025	0.008	19.712	-0.379	-0.379	0.000	0.000	0.000	0.000
44	A	149	LYS	1	0.915	0.960	22.361	11.779	11.779	0.000	0.000	0.000	0.000
45	A	150	GLY	0	-0.048	-0.007	18.761	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	151	ALA	0	-0.029	-0.017	17.794	-0.984	-0.984	0.000	0.000	0.000	0.000
47	A	152	PRO	0	0.004	0.008	18.217	0.601	0.601	0.000	0.000	0.000	0.000
48	A	153	LYS	1	0.962	0.965	21.065	11.806	11.806	0.000	0.000	0.000	0.000
49	A	154	PRO	0	0.117	0.059	23.931	0.131	0.131	0.000	0.000	0.000	0.000
50	A	155	ALA	0	0.058	0.025	25.033	0.106	0.106	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.961	0.978	24.155	12.097	12.097	0.000	0.000	0.000	0.000
52	A	157	LEU	0	0.012	0.022	20.793	0.029	0.029	0.000	0.000	0.000	0.000
53	A	158	VAL	0	0.021	-0.002	24.624	0.045	0.045	0.000	0.000	0.000	0.000
54	A	159	LEU	0	-0.006	0.001	27.066	0.223	0.223	0.000	0.000	0.000	0.000
55	A	160	GLU	-1	-0.858	-0.905	24.227	-12.112	-12.112	0.000	0.000	0.000	0.000
56	A	161	CYS	0	-0.130	-0.066	24.525	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	162	ILE	0	-0.011	0.016	26.595	0.155	0.155	0.000	0.000	0.000	0.000
58	A	163	GLY	0	-0.009	0.007	30.019	0.105	0.105	0.000	0.000	0.000	0.000
59	A	164	ARG	1	0.998	0.968	30.652	9.334	9.334	0.000	0.000	0.000	0.000
60	A	165	PHE	0	-0.031	-0.036	29.234	0.164	0.164	0.000	0.000	0.000	0.000
61	A	166	PHE	0	-0.009	0.012	33.503	0.273	0.273	0.000	0.000	0.000	0.000
62	A	167	LEU	0	0.070	0.041	35.102	0.198	0.198	0.000	0.000	0.000	0.000
63	A	168	GLN	0	0.010	-0.010	37.556	0.190	0.190	0.000	0.000	0.000	0.000
64	A	169	GLY	0	-0.013	0.000	39.378	0.194	0.194	0.000	0.000	0.000	0.000
65	A	170	SER	0	-0.038	-0.002	36.712	0.106	0.106	0.000	0.000	0.000	0.000
66	A	171	LYS	1	0.894	0.933	37.631	7.098	7.098	0.000	0.000	0.000	0.000
67	A	172	ALA	0	-0.014	-0.007	37.170	0.055	0.055	0.000	0.000	0.000	0.000
68	A	173	PHE	0	0.041	0.022	39.002	0.057	0.057	0.000	0.000	0.000	0.000
69	A	174	GLY	0	0.039	0.021	41.819	0.114	0.114	0.000	0.000	0.000	0.000
70	A	175	LYS	1	0.916	0.954	35.101	8.647	8.647	0.000	0.000	0.000	0.000
71	A	176	ALA	0	0.145	0.095	41.070	0.079	0.079	0.000	0.000	0.000	0.000
72	A	177	THR	0	-0.046	-0.031	39.990	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	178	HIS	0	0.006	0.002	37.795	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	179	MET	0	0.006	0.053	31.631	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	180	VAL	0	0.004	0.001	33.027	-0.133	-0.133	0.000	0.000	0.000	0.000
76	A	181	PRO	0	0.019	-0.043	29.893	0.062	0.062	0.000	0.000	0.000	0.000
77	A	182	SER	0	-0.034	-0.018	29.729	-0.234	-0.234	0.000	0.000	0.000	0.000
78	A	183	ARG	1	0.948	0.980	30.803	8.098	8.098	0.000	0.000	0.000	0.000
79	A	184	GLN	0	0.080	0.056	31.788	0.210	0.210	0.000	0.000	0.000	0.000
80	A	185	ALA	0	0.014	0.000	27.351	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	186	SER	0	-0.029	-0.022	29.344	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	187	LEU	0	-0.016	0.013	30.718	0.002	0.002	0.000	0.000	0.000	0.000
83	A	188	LEU	0	0.059	0.028	28.952	0.018	0.018	0.000	0.000	0.000	0.000
84	A	189	ILE	0	-0.035	-0.005	24.398	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	190	LEU	0	-0.007	-0.008	28.323	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	191	GLU	-1	-0.851	-0.920	31.430	-9.067	-9.067	0.000	0.000	0.000	0.000
87	A	192	PHE	0	0.043	-0.010	26.224	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	193	PHE	0	0.026	-0.006	27.413	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	194	LEU	0	-0.017	0.009	28.935	0.050	0.050	0.000	0.000	0.000	0.000
90	A	195	LEU	0	0.005	-0.013	30.054	0.118	0.118	0.000	0.000	0.000	0.000
91	A	196	SER	0	-0.083	-0.025	26.429	-0.184	-0.184	0.000	0.000	0.000	0.000
92	A	197	ASP	-1	-0.920	-0.958	28.194	-9.797	-9.797	0.000	0.000	0.000	0.000
93	A	198	CYS	0	-0.042	-0.006	26.569	-0.253	-0.253	0.000	0.000	0.000	0.000
94	A	199	THR	0	-0.032	-0.029	29.342	0.328	0.328	0.000	0.000	0.000	0.000
95	A	200	GLU	-1	-0.976	-0.982	30.160	-10.224	-10.224	0.000	0.000	0.000	0.000
96	A	201	MET	0	-0.024	0.021	30.259	-0.271	-0.271	0.000	0.000	0.000	0.000
97	A	202	GLU	-1	-0.912	-0.981	29.229	-9.626	-9.626	0.000	0.000	0.000	0.000
98	A	203	PRO	0	0.040	0.003	32.064	0.013	0.013	0.000	0.000	0.000	0.000
99	A	204	SER	0	0.010	0.031	32.639	0.058	0.058	0.000	0.000	0.000	0.000
100	A	205	VAL	0	0.036	0.007	29.588	0.075	0.075	0.000	0.000	0.000	0.000
101	A	206	LYS	1	0.904	0.943	32.820	8.010	8.010	0.000	0.000	0.000	0.000
102	A	207	GLU	-1	-0.859	-0.941	35.765	-7.550	-7.550	0.000	0.000	0.000	0.000
103	A	208	GLU	-1	-0.994	-0.978	32.620	-9.258	-9.258	0.000	0.000	0.000	0.000
104	A	209	ALA	0	-0.009	-0.026	34.184	0.112	0.112	0.000	0.000	0.000	0.000
105	A	210	ASP	-1	-0.883	-0.924	36.032	-7.200	-7.200	0.000	0.000	0.000	0.000
106	A	211	LEU	0	0.047	0.014	39.372	0.197	0.197	0.000	0.000	0.000	0.000
107	A	212	ALA	0	-0.038	-0.036	36.854	0.148	0.148	0.000	0.000	0.000	0.000
108	A	213	ALA	0	0.037	0.003	38.900	0.145	0.145	0.000	0.000	0.000	0.000
109	A	214	VAL	0	-0.003	0.004	40.814	0.221	0.221	0.000	0.000	0.000	0.000
110	A	215	THR	0	-0.082	-0.053	41.249	0.163	0.163	0.000	0.000	0.000	0.000
111	A	216	TRP	0	-0.016	0.009	37.309	0.061	0.061	0.000	0.000	0.000	0.000
112	A	217	ARG	1	0.927	0.956	42.786	6.446	6.446	0.000	0.000	0.000	0.000
113	A	218	LYS	1	0.917	0.957	46.015	6.716	6.716	0.000	0.000	0.000	0.000
114	A	219	ARG	1	0.916	0.982	42.531	7.291	7.291	0.000	0.000	0.000	0.000
115	A	220	LEU	0	0.019	0.005	44.650	0.083	0.083	0.000	0.000	0.000	0.000
116	A	221	ILE	0	-0.044	-0.023	47.768	0.121	0.121	0.000	0.000	0.000	0.000
117	A	222	ASN	0	-0.071	-0.043	50.255	0.164	0.164	0.000	0.000	0.000	0.000
118	A	223	GLU	-1	-0.949	-0.968	46.450	-6.668	-6.668	0.000	0.000	0.000	0.000
119	A	224	GLY	0	0.009	0.017	51.136	0.032	0.032	0.000	0.000	0.000	0.000
120	A	225	GLY	0	-0.036	-0.008	52.314	0.095	0.095	0.000	0.000	0.000	0.000
121	A	226	VAL	0	-0.026	-0.025	47.946	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	227	SER	0	-0.011	-0.016	49.802	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	228	ASN	0	-0.017	0.006	51.578	0.039	0.039	0.000	0.000	0.000	0.000
124	A	229	ALA	0	0.060	0.028	46.210	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	230	SER	0	-0.087	-0.028	43.277	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	231	ASP	-1	-0.754	-0.879	43.281	-7.150	-7.150	0.000	0.000	0.000	0.000
127	A	232	ILE	0	-0.054	-0.034	37.904	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	233	ASP	-1	-0.842	-0.958	40.107	-7.474	-7.474	0.000	0.000	0.000	0.000
129	A	234	ALA	0	0.016	0.003	41.504	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	235	ARG	1	0.890	0.955	37.545	7.843	7.843	0.000	0.000	0.000	0.000
131	A	236	GLY	0	-0.025	-0.035	37.194	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	237	LEU	0	-0.012	-0.003	37.790	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	238	LEU	0	0.001	0.005	40.058	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	239	LEU	0	0.049	0.011	34.464	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	240	LEU	0	-0.032	-0.027	34.973	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	241	VAL	0	0.014	0.004	36.789	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	242	ALA	0	-0.054	-0.008	37.829	0.010	0.010	0.000	0.000	0.000	0.000
138	A	243	SER	0	0.009	0.025	33.172	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	244	PHE	0	-0.051	-0.044	30.652	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	245	GLY	0	0.007	-0.002	36.120	0.094	0.094	0.000	0.000	0.000	0.000
141	A	246	ILE	0	-0.057	-0.035	39.854	0.016	0.016	0.000	0.000	0.000	0.000
142	A	247	PRO	0	0.052	0.030	42.513	0.066	0.066	0.000	0.000	0.000	0.000
143	A	248	ALA	0	-0.001	0.001	44.593	0.128	0.128	0.000	0.000	0.000	0.000
144	A	249	LEU	0	-0.008	-0.024	47.680	0.101	0.101	0.000	0.000	0.000	0.000
145	A	250	PHE	0	-0.042	-0.003	43.788	0.106	0.106	0.000	0.000	0.000	0.000
146	A	251	ARG	1	0.995	1.009	48.791	5.859	5.859	0.000	0.000	0.000	0.000
147	A	252	ASN	0	0.069	0.001	50.705	-0.172	-0.172	0.000	0.000	0.000	0.000
148	A	253	GLU	-1	-0.867	-0.931	51.703	-5.695	-5.695	0.000	0.000	0.000	0.000
149	A	254	ASP	-1	-0.803	-0.890	48.998	-6.170	-6.170	0.000	0.000	0.000	0.000
150	A	255	LEU	0	0.022	0.005	45.520	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	256	ARG	1	0.997	1.003	48.051	5.612	5.612	0.000	0.000	0.000	0.000
152	A	257	ASN	0	-0.028	-0.030	49.727	0.002	0.002	0.000	0.000	0.000	0.000
153	A	258	LEU	0	0.010	0.033	43.527	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	259	ILE	0	-0.019	-0.004	45.474	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	260	ARG	1	0.925	0.947	46.599	5.950	5.950	0.000	0.000	0.000	0.000
156	A	261	LEU	0	-0.044	-0.021	47.038	0.006	0.006	0.000	0.000	0.000	0.000
157	A	262	SER	0	-0.019	0.010	42.026	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	263	CYS	0	0.001	0.001	42.561	-0.167	-0.167	0.000	0.000	0.000	0.000
159	A	264	PRO	0	0.020	-0.002	42.565	-0.148	-0.148	0.000	0.000	0.000	0.000
160	A	265	LYS	1	0.869	0.908	42.152	6.177	6.177	0.000	0.000	0.000	0.000
161	A	266	GLU	-1	-0.881	-0.921	39.843	-7.645	-7.645	0.000	0.000	0.000	0.000
162	A	267	ILE	0	-0.009	-0.013	36.253	-0.214	-0.214	0.000	0.000	0.000	0.000
163	A	268	SER	0	0.010	-0.001	38.601	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	269	ASP	-1	-0.927	-0.951	36.528	-8.118	-8.118	0.000	0.000	0.000	0.000
165	A	270	ALA	0	-0.015	-0.020	34.323	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	271	LEU	0	-0.041	-0.015	35.832	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	272	ARG	1	0.874	0.929	38.870	7.327	7.327	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.871	0.961	31.859	9.391	9.391	0.000	0.000	0.000	0.000
169	A	274	SER	0	-0.043	-0.009	37.204	0.039	0.039	0.000	0.000	0.000	0.000
170	A	275	ARG	1	0.994	0.974	36.009	8.133	8.133	0.000	0.000	0.000	0.000
171	A	276	PHE	0	-0.048	0.000	36.673	0.191	0.191	0.000	0.000	0.000	0.000
172	A	277	LEU	0	0.032	-0.006	40.957	0.197	0.197	0.000	0.000	0.000	0.000
173	A	278	LEU	0	-0.039	-0.006	41.504	0.191	0.191	0.000	0.000	0.000	0.000
174	A	279	ALA	0	-0.012	0.013	44.497	0.144	0.144	0.000	0.000	0.000	0.000
175	A	280	ARG	1	0.884	0.942	46.110	6.503	6.503	0.000	0.000	0.000	0.000
176	A	281	VAL	0	0.029	0.009	46.347	0.152	0.152	0.000	0.000	0.000	0.000
177	A	282	PRO	0	-0.009	-0.014	48.709	0.144	0.144	0.000	0.000	0.000	0.000
178	A	283	ASP	-1	-0.863	-0.930	51.522	-5.724	-5.724	0.000	0.000	0.000	0.000
179	A	284	VAL	0	-0.067	-0.014	50.215	0.118	0.118	0.000	0.000	0.000	0.000
180	A	285	ILE	0	-0.018	-0.003	51.045	0.105	0.105	0.000	0.000	0.000	0.000
181	A	286	GLN	0	0.011	0.004	54.437	0.079	0.079	0.000	0.000	0.000	0.000
182	A	287	GLY	0	-0.010	-0.008	56.299	0.119	0.119	0.000	0.000	0.000	0.000
183	A	288	MET	0	-0.047	-0.014	53.902	0.053	0.053	0.000	0.000	0.000	0.000
184	A	289	ILE	0	-0.010	-0.010	57.576	0.080	0.080	0.000	0.000	0.000	0.000
185	A	290	LYS	1	0.903	0.953	60.306	5.152	5.152	0.000	0.000	0.000	0.000
186	A	291	ASN	0	-0.024	-0.016	59.940	0.119	0.119	0.000	0.000	0.000	0.000
187	A	292	GLN	0	0.024	0.029	62.304	0.010	0.010	0.000	0.000	0.000	0.000
188	A	293	MET	0	-0.073	-0.020	57.721	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	294	ASN	0	0.041	0.022	58.633	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	295	VAL	0	0.044	0.024	57.336	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	296	GLU	-1	-0.842	-0.937	54.883	-5.539	-5.539	0.000	0.000	0.000	0.000
192	A	297	ALA	0	-0.029	-0.031	53.975	-0.139	-0.139	0.000	0.000	0.000	0.000
193	A	298	VAL	0	0.010	-0.001	54.139	-0.091	-0.091	0.000	0.000	0.000	0.000
194	A	299	ASP	-1	-0.741	-0.838	51.366	-6.283	-6.283	0.000	0.000	0.000	0.000
195	A	300	PHE	0	-0.035	-0.007	49.732	-0.161	-0.161	0.000	0.000	0.000	0.000
196	A	301	ALA	0	-0.016	-0.020	49.231	-0.148	-0.148	0.000	0.000	0.000	0.000
197	A	302	TYR	0	0.080	0.035	49.924	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	303	THR	0	-0.035	-0.040	44.921	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	304	PHE	0	-0.039	-0.048	43.049	-0.200	-0.200	0.000	0.000	0.000	0.000
200	A	305	GLY	0	-0.025	0.001	45.572	-0.110	-0.110	0.000	0.000	0.000	0.000
201	A	306	LEU	0	-0.046	-0.016	46.553	0.053	0.053	0.000	0.000	0.000	0.000
202	A	307	GLU	-1	-0.848	-0.920	49.458	-6.260	-6.260	0.000	0.000	0.000	0.000
203	A	308	GLU	-1	-0.906	-0.967	51.107	-5.883	-5.883	0.000	0.000	0.000	0.000
204	A	309	LYS	1	0.867	0.950	50.614	6.232	6.232	0.000	0.000	0.000	0.000
205	A	310	PHE	0	-0.011	-0.009	52.461	0.083	0.083	0.000	0.000	0.000	0.000
206	A	311	PRO	0	-0.016	-0.003	56.665	0.025	0.025	0.000	0.000	0.000	0.000
207	A	312	ILE	0	0.059	0.030	54.758	0.091	0.091	0.000	0.000	0.000	0.000
208	A	313	TRP	0	0.042	0.025	59.075	0.069	0.069	0.000	0.000	0.000	0.000
209	A	314	LYS	1	0.961	0.958	62.534	5.006	5.006	0.000	0.000	0.000	0.000
210	A	315	ILE	0	0.019	0.019	58.880	0.078	0.078	0.000	0.000	0.000	0.000
211	A	316	LEU	0	0.041	0.020	58.773	0.067	0.067	0.000	0.000	0.000	0.000
212	A	317	THR	0	-0.018	0.000	62.695	0.099	0.099	0.000	0.000	0.000	0.000
213	A	318	SER	0	-0.058	-0.026	66.053	0.087	0.087	0.000	0.000	0.000	0.000
214	A	319	PHE	0	0.045	0.021	63.855	0.046	0.046	0.000	0.000	0.000	0.000
215	A	320	LEU	0	0.042	0.027	64.818	0.073	0.073	0.000	0.000	0.000	0.000
216	A	321	ARG	1	0.879	0.923	67.777	4.582	4.582	0.000	0.000	0.000	0.000
217	A	322	GLU	-1	-0.866	-0.906	69.646	-4.499	-4.499	0.000	0.000	0.000	0.000
218	A	323	HIS	0	0.092	0.021	66.642	0.067	0.067	0.000	0.000	0.000	0.000
219	A	324	LYS	1	0.850	0.914	70.814	4.342	4.342	0.000	0.000	0.000	0.000
220	A	325	GLU	-1	-0.982	-1.002	73.545	-4.164	-4.164	0.000	0.000	0.000	0.000
221	A	326	GLU	-1	-0.917	-0.962	72.471	-4.248	-4.248	0.000	0.000	0.000	0.000
222	A	327	TRP	0	-0.056	-0.033	74.035	0.071	0.071	0.000	0.000	0.000	0.000
223	A	328	LYS	1	0.924	0.952	75.914	4.130	4.130	0.000	0.000	0.000	0.000
224	A	329	ARG	1	0.930	0.990	77.681	4.121	4.121	0.000	0.000	0.000	0.000
225	A	330	THR	0	0.002	0.002	77.757	0.025	0.025	0.000	0.000	0.000	0.000
226	A	331	ARG	1	0.769	0.876	78.325	4.053	4.053	0.000	0.000	0.000	0.000
227	A	332	GLU	-1	-0.923	-0.954	81.781	-3.673	-3.673	0.000	0.000	0.000	0.000
228	A	333	GLU	-1	-0.923	-0.964	83.847	-3.876	-3.876	0.000	0.000	0.000	0.000
229	A	334	ASP	-1	-0.847	-0.930	84.711	-3.662	-3.662	0.000	0.000	0.000	0.000
230	A	335	SER	0	-0.148	-0.068	82.686	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	336	PRO	0	0.047	0.018	82.311	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	337	ILE	0	0.056	0.017	78.089	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	338	ARG	1	0.910	0.947	78.077	3.791	3.791	0.000	0.000	0.000	0.000
234	A	339	LEU	0	0.054	0.045	78.225	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	340	LYS	1	0.984	0.985	73.624	4.281	4.281	0.000	0.000	0.000	0.000
236	A	341	LYS	1	0.968	0.990	73.834	4.179	4.179	0.000	0.000	0.000	0.000
237	A	342	ALA	0	0.036	0.024	73.182	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	343	ASN	0	0.007	-0.013	73.354	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	344	GLU	-1	-0.912	-0.966	69.597	-4.551	-4.551	0.000	0.000	0.000	0.000
240	A	345	ASN	0	-0.023	-0.008	68.873	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	346	TYR	0	-0.029	0.007	68.356	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	347	LEU	0	0.020	0.001	67.125	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	348	SER	0	-0.010	0.000	64.776	-0.110	-0.110	0.000	0.000	0.000	0.000
244	A	349	ALA	0	0.039	0.033	64.000	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	350	MET	0	-0.021	-0.011	63.622	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	351	LYS	1	0.961	0.993	60.921	5.021	5.021	0.000	0.000	0.000	0.000
247	A	352	SER	0	-0.047	-0.018	59.611	-0.135	-0.135	0.000	0.000	0.000	0.000
248	A	353	VAL	0	0.029	0.008	58.735	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	354	THR	0	-0.015	-0.012	58.906	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	355	ARG	1	0.956	0.975	55.918	5.408	5.408	0.000	0.000	0.000	0.000
251	A	356	CYS	0	-0.037	0.007	54.642	-0.142	-0.142	0.000	0.000	0.000	0.000
252	A	357	LEU	0	-0.008	-0.019	53.861	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	358	GLU	-1	-0.888	-0.965	54.060	-5.584	-5.584	0.000	0.000	0.000	0.000
254	A	359	ASP	-1	-0.937	-0.953	50.838	-6.307	-6.307	0.000	0.000	0.000	0.000
255	A	360	HIS	0	-0.119	-0.079	48.604	-0.232	-0.232	0.000	0.000	0.000	0.000
256	A	361	ARG	1	0.904	0.954	44.337	6.818	6.818	0.000	0.000	0.000	0.000
257	A	362	VAL	0	0.008	0.021	51.784	0.030	0.030	0.000	0.000	0.000	0.000
258	A	363	ASP	-1	-0.881	-0.961	54.766	-5.328	-5.328	0.000	0.000	0.000	0.000
259	A	364	PRO	0	0.044	0.008	57.981	0.055	0.055	0.000	0.000	0.000	0.000
260	A	365	SER	0	-0.002	0.022	60.418	0.107	0.107	0.000	0.000	0.000	0.000
261	A	366	LYS	1	0.934	0.958	59.376	5.372	5.372	0.000	0.000	0.000	0.000
262	A	367	LEU	0	0.000	0.014	57.588	0.055	0.055	0.000	0.000	0.000	0.000
263	A	368	LEU	0	0.007	-0.017	60.945	0.067	0.067	0.000	0.000	0.000	0.000
264	A	369	SER	0	-0.028	0.000	64.067	0.113	0.113	0.000	0.000	0.000	0.000
265	A	370	GLY	0	-0.029	-0.009	66.322	0.014	0.014	0.000	0.000	0.000	0.000
266	A	371	TRP	0	-0.102	-0.051	67.476	0.090	0.090	0.000	0.000	0.000	0.000
267	A	372	HIS	0	0.043	0.018	68.123	0.023	0.023	0.000	0.000	0.000	0.000
268	A	373	ILE	0	0.021	-0.008	63.091	0.061	0.061	0.000	0.000	0.000	0.000
269	A	374	ASP	-1	-0.863	-0.923	64.194	-5.011	-5.011	0.000	0.000	0.000	0.000
270	A	375	GLU	-1	-0.947	-0.971	66.868	-4.371	-4.371	0.000	0.000	0.000	0.000
271	A	376	LYS	1	0.911	0.934	70.230	4.406	4.406	0.000	0.000	0.000	0.000
272	A	377	ILE	0	-0.019	-0.016	64.574	0.033	0.033	0.000	0.000	0.000	0.000
273	A	378	ILE	0	0.039	0.031	68.611	0.043	0.043	0.000	0.000	0.000	0.000
274	A	379	GLN	0	-0.032	-0.006	70.833	0.038	0.038	0.000	0.000	0.000	0.000
275	A	380	LEU	0	-0.013	-0.025	72.081	0.058	0.058	0.000	0.000	0.000	0.000
276	A	381	GLU	-1	-0.936	-0.967	67.515	-4.709	-4.709	0.000	0.000	0.000	0.000
277	A	382	LYS	1	0.947	0.963	72.257	4.215	4.215	0.000	0.000	0.000	0.000
278	A	383	GLU	-1	-0.833	-0.891	75.280	-4.040	-4.040	0.000	0.000	0.000	0.000
279	A	384	MET	0	-0.046	-0.020	71.599	0.067	0.067	0.000	0.000	0.000	0.000
280	A	385	ALA	0	0.019	0.022	75.044	0.005	0.005	0.000	0.000	0.000	0.000
281	A	386	ASP	-1	-0.945	-0.966	76.699	-3.951	-3.951	0.000	0.000	0.000	0.000
282	A	387	LEU	0	-0.110	-0.078	79.020	0.054	0.054	0.000	0.000	0.000	0.000
283	A	388	ASP	-1	-0.937	-0.956	75.609	-4.207	-4.207	0.000	0.000	0.000	0.000
284	A	389	LYS	1	0.953	0.969	78.993	3.942	3.942	0.000	0.000	0.000	0.000
285	A	390	LYS	1	0.885	0.956	81.767	3.802	3.802	0.000	0.000	0.000	0.000
286	A	391	MET	0	-0.043	-0.007	81.264	0.023	0.023	0.000	0.000	0.000	0.000
287	A	1	NME	0	0.019	0.025	82.306	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:PRO )