FMO DATABASE

FMODB ID: G5491

Calculation Name: 2ICU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICU

Chain ID: A

ChEMBL ID:

UniProt ID: P76318

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2710302.931656
FMO2-HF: Nuclear repulsion	2624207.927309
FMO2-HF: Total energy	-86095.004347
FMO2-MP2: Total energy	-86349.294663

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:10:GLY)

Summations of interaction energy for fragment #1(A:10:GLY)

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.
-7.844	-3.321	0.812	-2.332	-3.003	-0.001

Interaction energy analysis for fragmet #1(A:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.023

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	12	PHE	0	0.021	0.012	3.870	-0.298	1.628	-0.013	-1.113	-0.801	0.003
4	A	13	ALA	0	0.008	0.025	7.085	-0.083	-0.083	0.000	0.000	0.000	0.000
5	A	14	GLN	0	-0.044	-0.036	10.905	0.079	0.079	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.064	-0.054	13.380	0.044	0.044	0.000	0.000	0.000	0.000
7	A	16	GLN	0	0.007	-0.003	16.621	0.066	0.066	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.008	-0.019	19.281	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.869	0.907	20.595	0.204	0.204	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.818	-0.907	21.642	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.831	-0.888	21.153	-0.194	-0.194	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.088	-0.082	15.852	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.015	0.002	19.907	0.022	0.022	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.017	0.017	22.733	0.019	0.019	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.056	-0.032	21.135	0.012	0.012	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.073	-0.025	19.088	0.017	0.017	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.044	0.016	23.752	0.016	0.016	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.916	-0.939	26.673	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.896	-0.961	29.368	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.043	-0.033	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.797	-0.857	28.554	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.778	0.883	25.603	0.078	0.078	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.902	-0.940	26.648	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.033	-0.030	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.038	-0.020	25.554	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	35	TYR	0	-0.022	-0.003	26.355	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.820	-0.914	24.557	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.054	-0.021	25.275	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.921	-0.956	23.439	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	39	PRO	0	-0.066	-0.037	21.494	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.015	0.003	15.831	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.001	-0.001	17.453	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.837	0.901	10.984	0.802	0.802	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.050	0.019	12.632	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.042	-0.022	8.822	-0.608	-0.608	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.017	0.035	7.643	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	46	ALA	0	-0.005	-0.022	5.635	-1.095	-1.095	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.024	0.013	3.458	0.344	0.744	0.016	-0.110	-0.306	0.000
39	A	48	GLY	0	-0.046	-0.005	6.317	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.043	-0.023	9.437	0.142	0.142	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.828	0.910	10.864	0.184	0.184	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.064	-0.038	8.845	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.014	0.022	12.331	0.087	0.087	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.010	-0.012	11.990	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.015	0.011	14.756	0.008	0.008	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.008	-0.014	17.132	0.040	0.040	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.780	-0.889	19.740	0.037	0.037	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.745	0.845	21.918	0.030	0.030	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.920	-0.959	26.255	0.008	0.008	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.966	-0.970	29.494	0.016	0.016	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.058	-0.020	28.087	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.006	-0.021	22.305	0.007	0.007	0.000	0.000	0.000	0.000
53	A	62	HIS	0	0.064	0.035	22.668	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.014	-0.018	17.288	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.764	-0.840	18.169	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.024	-0.016	16.355	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	66	VAL	0	0.019	0.012	13.920	0.023	0.023	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.006	0.007	12.568	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	68	TRP	0	-0.014	-0.008	2.877	-1.484	-0.713	0.349	-0.464	-0.656	-0.005
60	A	69	GLY	0	-0.004	-0.014	8.116	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.072	-0.042	9.648	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.008	-0.002	12.650	0.115	0.115	0.000	0.000	0.000	0.000
63	A	72	PRO	0	0.029	0.023	15.054	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.033	0.001	17.980	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	74	TRP	0	-0.017	-0.007	20.612	0.010	0.010	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.008	0.003	16.577	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.791	-0.877	14.732	0.261	0.261	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.713	0.853	14.384	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.016	-0.007	9.380	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.017	-0.008	10.484	0.103	0.103	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.027	-0.004	9.106	0.215	0.215	0.000	0.000	0.000	0.000
72	A	81	ILE	0	0.067	0.021	2.730	-0.734	-0.072	0.427	-0.377	-0.712	0.001
73	A	82	ASN	0	0.002	0.004	3.035	-2.439	-1.978	0.034	-0.194	-0.300	0.000
74	A	83	ALA	0	0.027	0.020	6.813	-0.246	-0.246	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.781	0.901	10.428	-1.158	-1.158	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.088	0.040	12.250	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.790	-0.874	13.886	0.873	0.873	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.051	-0.031	16.134	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.014	0.014	14.218	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.054	0.040	16.257	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.026	-0.023	19.669	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.021	0.020	17.181	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.912	0.937	19.948	-0.306	-0.306	0.000	0.000	0.000	0.000
84	A	93	MET	0	0.007	0.021	16.498	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.049	0.010	12.500	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.889	0.966	17.242	-0.318	-0.318	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.018	-0.004	20.294	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.043	0.029	15.342	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.007	-0.004	14.975	0.008	0.008	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.085	-0.059	18.949	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	100	HIS	0	0.029	0.016	21.768	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	101	GLY	0	0.044	0.043	18.906	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.776	0.882	16.729	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.019	0.020	14.666	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	104	ILE	0	0.012	0.009	14.127	0.057	0.057	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.048	-0.019	10.055	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.023	0.023	11.824	0.008	0.008	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.004	-0.001	10.488	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.734	-0.809	12.440	-0.421	-0.421	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.020	-0.005	11.202	0.098	0.098	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.015	-0.019	5.007	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	111	PHE	0	-0.030	-0.015	5.630	0.253	0.253	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.859	-0.914	4.326	-0.702	-0.561	-0.001	-0.029	-0.112	0.000
104	A	113	TRP	0	-0.077	-0.053	3.696	0.223	0.385	0.000	-0.045	-0.116	0.000
105	A	114	LYS	1	0.932	0.991	8.371	0.254	0.254	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.809	0.893	11.422	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.784	-0.890	13.102	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.051	0.034	15.990	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.820	-0.885	16.697	0.045	0.045	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.747	0.862	15.777	0.047	0.047	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.936	0.947	7.049	0.113	0.113	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.012	0.000	11.826	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	122	PRO	0	-0.015	0.011	9.492	0.052	0.052	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.033	0.005	9.969	0.152	0.152	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.020	0.016	9.622	-0.221	-0.221	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.022	-0.017	8.622	0.153	0.153	0.000	0.000	0.000	0.000
117	A	126	TYR	0	0.025	0.010	11.109	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.828	0.879	13.973	0.102	0.102	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.017	-0.008	17.115	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.820	-0.885	20.280	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	130	GLY	0	-0.019	-0.013	19.759	0.002	0.002	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.043	-0.006	19.880	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.037	0.011	16.180	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.074	-0.025	9.623	0.062	0.062	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.061	0.019	13.669	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	135	MET	0	-0.041	-0.017	8.226	0.111	0.111	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.062	0.037	11.760	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.010	-0.005	10.870	0.145	0.145	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.008	-0.010	11.928	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.025	-0.010	12.695	0.073	0.073	0.000	0.000	0.000	0.000
131	A	140	SER	0	-0.055	-0.031	15.021	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	141	THR	0	0.014	0.030	18.274	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.035	-0.021	20.866	0.009	0.009	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.044	0.006	15.728	0.004	0.004	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.821	-0.921	19.739	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.682	0.827	20.499	-0.106	-0.106	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.012	0.013	19.375	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	147	ASP	-1	-0.764	-0.878	17.622	0.052	0.052	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.866	-0.928	16.671	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.071	-0.029	15.597	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.855	-0.883	15.027	0.274	0.274	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.026	0.021	13.214	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.001	-0.018	8.359	0.049	0.049	0.000	0.000	0.000	0.000
144	A	153	LEU	0	-0.066	-0.028	8.141	0.054	0.054	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.016	0.017	5.491	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.005	-0.004	7.741	0.444	0.444	0.000	0.000	0.000	0.000
147	A	156	THR	0	-0.007	0.000	6.443	0.071	0.071	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.024	-0.001	9.527	-0.127	-0.127	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.017	-0.008	10.914	0.141	0.141	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.037	-0.003	11.668	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.768	-0.873	13.068	0.200	0.200	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.024	-0.044	16.192	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	162	GLY	0	0.051	0.020	17.671	0.020	0.020	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.002	0.009	11.722	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.012	-0.005	13.102	0.040	0.040	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.958	-0.960	15.309	0.110	0.110	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.082	-0.049	10.174	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.016	-0.017	6.492	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.797	-0.913	10.647	1.202	1.202	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.718	0.845	7.168	-1.398	-1.398	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.816	0.892	7.684	-0.570	-0.570	0.000	0.000	0.000	0.000
162	A	171	PRO	0	0.040	0.019	6.124	0.280	0.280	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.019	0.001	8.411	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.027	-0.015	11.304	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.015	0.023	13.570	0.018	0.018	0.000	0.000	0.000	0.000
166	A	175	SER	0	0.033	0.017	17.203	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.041	0.002	20.379	0.011	0.011	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.916	-0.948	21.725	0.057	0.057	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.022	0.012	20.779	0.007	0.007	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.026	-0.023	18.607	0.021	0.021	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.837	0.892	19.842	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.823	-0.905	23.081	0.081	0.081	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.090	-0.066	15.218	0.042	0.042	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.051	-0.026	19.126	0.011	0.011	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.807	0.903	21.254	-0.070	-0.070	0.000	0.000	0.000	0.000
176	A	185	GLN	0	-0.052	-0.046	24.568	0.017	0.017	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.905	-0.931	26.009	0.067	0.067	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.048	0.014	24.270	0.005	0.005	0.000	0.000	0.000	0.000
179	A	188	SER	0	-0.030	-0.060	25.159	0.020	0.020	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.043	-0.005	22.574	0.011	0.011	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.887	0.940	22.965	-0.154	-0.154	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.782	-0.854	25.256	0.139	0.139	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.070	0.046	20.350	0.003	0.003	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.079	-0.053	20.588	0.021	0.021	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.931	-0.931	21.716	0.170	0.170	0.000	0.000	0.000	0.000
186	A	195	ILE	0	0.100	0.059	20.633	0.010	0.010	0.000	0.000	0.000	0.000
187	A	196	ALA	0	-0.062	-0.035	17.508	0.004	0.004	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.078	-0.039	18.054	0.032	0.032	0.000	0.000	0.000	0.000
189	A	198	SER	0	-0.053	-0.055	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.058	0.028	21.079	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	200	CYS	0	-0.100	-0.040	16.222	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.024	0.013	15.973	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.010	0.017	16.007	0.035	0.035	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.060	0.002	15.574	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	204	ASN	0	-0.013	0.002	16.697	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	205	GLN	0	0.013	0.014	18.668	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	206	PHE	0	-0.018	-0.006	13.139	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.035	-0.018	16.056	0.020	0.020	0.000	0.000	0.000	0.000
199	A	208	TRP	0	0.014	0.006	13.628	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	209	HIS	0	-0.010	0.014	14.729	0.093	0.093	0.000	0.000	0.000	0.000
201	A	210	PRO	0	-0.011	-0.005	14.401	-0.078	-0.078	0.000	0.000	0.000	0.000
202	A	211	VAL	0	0.051	0.034	11.977	0.022	0.022	0.000	0.000	0.000	0.000
203	A	212	SER	0	0.044	0.016	14.856	0.014	0.014	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.902	0.918	12.991	0.267	0.267	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.015	0.010	12.883	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.092	0.067	9.251	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	216	GLY	0	-0.004	0.004	8.795	-0.321	-0.321	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.010	-0.004	9.024	-0.283	-0.283	0.000	0.000	0.000	0.000
209	A	218	VAL	0	0.088	0.035	7.934	0.043	0.043	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.918	0.963	10.638	0.650	0.650	0.000	0.000	0.000	0.000
211	A	220	ASN	0	-0.056	-0.020	13.702	0.163	0.163	0.000	0.000	0.000	0.000
212	A	221	GLN	0	-0.016	-0.045	11.334	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.065	0.049	15.215	0.048	0.048	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.057	0.018	16.415	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.871	-0.952	17.913	-0.555	-0.555	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.094	-0.040	12.874	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.021	0.019	12.574	-0.091	-0.091	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.020	0.004	14.615	0.094	0.094	0.000	0.000	0.000	0.000
219	A	228	PRO	0	-0.025	-0.001	17.228	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.072	-0.036	17.366	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)