FMO DATABASE

FMODB ID: 1N3ZZ

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	OptHSide
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	-2704487.859913
FMO2-HF: Nuclear repulsion	2618393.120276
FMO2-HF: Total energy	-86094.739637
FMO2-MP2: Total energy	-86349.099725

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.
-6.281	-1.722	1.082	-2.465	-3.177	-0.004

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 : 0.038 / q_NPA : 0.024

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	0.023	0.020	3.792	-0.567	1.656	-0.023	-1.258	-0.942	0.003
4	A	13	ALA	0	0.006	0.025	6.967	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	14	GLN	0	-0.052	-0.039	10.751	0.072	0.072	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.044	-0.050	13.389	0.044	0.044	0.000	0.000	0.000	0.000
7	A	16	GLN	0	0.006	-0.004	16.405	0.070	0.070	0.000	0.000	0.000	0.000
8	A	17	THR	0	0.018	-0.019	19.361	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.891	0.921	20.491	0.243	0.243	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.831	-0.921	21.679	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.837	-0.887	21.156	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.087	-0.082	15.860	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.012	0.000	20.056	0.020	0.020	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.007	0.022	22.810	0.021	0.021	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.058	-0.037	21.384	0.015	0.015	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.069	-0.021	19.319	0.016	0.016	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.050	0.019	23.958	0.016	0.016	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.926	-0.946	26.833	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.913	-0.977	29.495	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.035	-0.033	30.663	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.778	-0.839	28.772	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.797	0.901	26.028	0.108	0.108	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.904	-0.943	26.755	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.052	-0.035	22.341	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.035	-0.019	25.853	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	TYR	0	-0.013	-0.001	26.421	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.838	-0.927	24.335	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.058	-0.020	25.453	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.941	-0.961	23.554	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	39	PRO	0	-0.059	-0.031	21.243	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	40	ILE	0	-0.037	-0.013	15.773	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.004	0.005	17.909	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.841	0.913	11.027	0.870	0.870	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.077	0.031	13.033	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.045	-0.027	8.393	-0.706	-0.706	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.004	0.024	7.611	0.044	0.044	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.006	-0.014	5.536	-1.261	-1.261	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.011	0.000	3.295	0.320	0.834	0.045	-0.165	-0.394	-0.001
39	A	48	GLY	0	-0.021	0.000	6.068	0.002	0.002	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.062	-0.024	9.263	0.114	0.114	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.860	0.909	10.934	0.235	0.235	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.036	-0.028	8.916	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.002	0.015	12.407	0.092	0.092	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.029	-0.019	12.272	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.022	0.016	15.105	0.013	0.013	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.004	-0.014	17.514	0.037	0.037	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.793	-0.895	20.082	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.761	0.846	22.065	0.071	0.071	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.920	-0.960	26.351	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.976	-0.978	29.481	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.045	-0.016	28.104	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.034	-0.031	22.481	0.003	0.003	0.000	0.000	0.000	0.000
53	A	62	HIS	0	0.071	0.037	22.857	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.007	-0.014	17.392	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.774	-0.849	18.609	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.048	-0.020	16.303	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	66	VAL	0	0.015	0.008	13.919	0.036	0.036	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.002	0.009	12.298	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	68	TRP	0	-0.029	-0.012	2.821	-1.163	-0.562	0.441	-0.379	-0.663	-0.005
60	A	69	GLY	0	0.014	-0.005	8.486	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.012	-0.001	9.740	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.007	0.000	12.679	0.120	0.120	0.000	0.000	0.000	0.000
63	A	72	PRO	0	0.030	0.016	15.031	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	73	GLY	0	0.032	0.007	18.072	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	74	TRP	0	-0.002	-0.002	20.862	0.008	0.008	0.000	0.000	0.000	0.000
66	A	75	TRP	0	0.005	-0.001	17.073	0.005	0.005	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.787	-0.870	15.110	0.274	0.274	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.702	0.850	14.626	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.017	-0.007	9.571	0.018	0.018	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.018	-0.009	10.233	0.118	0.118	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.007	0.008	9.206	0.247	0.247	0.000	0.000	0.000	0.000
72	A	81	ILE	0	0.053	0.014	2.480	-0.646	-0.044	0.612	-0.514	-0.700	-0.001
73	A	82	ASN	0	0.010	0.007	3.813	-1.183	-1.030	0.000	-0.025	-0.128	0.000
74	A	83	ALA	0	0.018	0.016	7.288	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.837	0.922	10.962	-1.072	-1.072	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.104	0.047	12.560	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.812	-0.879	14.340	0.749	0.749	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.029	-0.028	16.383	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.014	0.019	14.730	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.073	0.035	16.784	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.051	-0.034	20.115	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.027	0.012	17.270	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.919	0.938	20.070	-0.278	-0.278	0.000	0.000	0.000	0.000
84	A	93	MET	0	0.006	0.016	16.443	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.050	0.005	12.634	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.967	1.009	17.785	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.007	-0.012	20.800	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.044	0.027	15.800	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.029	-0.009	15.514	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.072	-0.049	19.157	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	100	HIS	0	0.020	0.010	21.853	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	101	GLY	0	0.040	0.033	18.776	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.781	0.888	17.142	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.024	0.021	15.064	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	104	ILE	0	0.003	0.001	14.529	0.045	0.045	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.034	-0.006	10.396	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.049	0.028	12.127	0.000	0.000	0.000	0.000	0.000	0.000
98	A	107	ALA	0	-0.001	-0.002	10.594	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.738	-0.807	12.537	-0.465	-0.465	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.021	-0.003	11.141	0.113	0.113	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.029	-0.023	5.231	-0.150	-0.150	0.000	0.000	0.000	0.000
102	A	111	PHE	0	-0.030	-0.018	5.732	0.294	0.294	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.854	-0.907	4.668	0.379	0.561	-0.001	-0.014	-0.167	0.000
104	A	113	TRP	0	-0.065	-0.048	3.301	-0.033	0.251	0.008	-0.110	-0.183	0.000
105	A	114	LYS	1	0.949	0.993	7.953	0.268	0.268	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.770	0.875	11.273	-0.276	-0.276	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.776	-0.883	13.130	0.007	0.007	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.066	0.040	15.836	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.835	-0.894	16.638	0.134	0.134	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.753	0.863	15.657	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.917	0.942	7.602	-0.289	-0.289	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.018	-0.005	11.611	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	122	PRO	0	-0.001	0.021	8.917	0.083	0.083	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.020	-0.001	9.619	0.116	0.116	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.035	0.022	9.518	-0.205	-0.205	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.029	-0.021	8.917	0.162	0.162	0.000	0.000	0.000	0.000
117	A	126	TYR	0	0.032	0.007	11.387	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.829	0.891	14.133	0.156	0.156	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.003	0.001	17.240	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.837	-0.894	20.367	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	130	GLY	0	-0.016	-0.009	19.782	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.017	0.004	20.101	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.042	0.021	16.468	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.076	-0.027	10.007	0.062	0.062	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.067	0.024	13.990	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	135	MET	0	-0.040	-0.015	8.260	0.095	0.095	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.043	0.029	11.933	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.000	-0.002	11.309	0.100	0.100	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.019	-0.013	12.325	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.012	-0.020	13.062	0.047	0.047	0.000	0.000	0.000	0.000
131	A	140	SER	0	-0.053	-0.020	15.312	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	141	THR	0	0.023	0.042	18.336	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.025	-0.017	21.137	0.013	0.013	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.053	0.002	15.707	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.840	-0.922	19.597	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.703	0.840	20.476	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	146	GLY	0	-0.012	0.005	19.225	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	147	ASP	-1	-0.779	-0.875	17.874	0.039	0.039	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.866	-0.926	17.105	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.067	-0.028	15.511	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.926	-0.947	14.898	0.204	0.204	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.041	0.020	13.388	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	152	PHE	0	-0.005	-0.016	8.585	0.049	0.049	0.000	0.000	0.000	0.000
144	A	153	LEU	0	-0.063	-0.033	8.501	0.043	0.043	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.034	0.023	5.967	-0.159	-0.159	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.002	-0.006	8.153	0.393	0.393	0.000	0.000	0.000	0.000
147	A	156	THR	0	-0.004	0.009	6.803	0.009	0.009	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.018	-0.003	9.780	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.005	-0.012	11.243	0.127	0.127	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.026	-0.003	11.927	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.759	-0.874	13.355	0.171	0.171	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.026	-0.042	16.477	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	162	GLY	0	0.056	0.024	18.198	0.017	0.017	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.010	0.009	12.012	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.041	-0.014	13.428	0.044	0.044	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.932	-0.947	15.444	0.150	0.150	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.101	-0.055	10.448	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.001	-0.016	6.706	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.864	-0.935	11.001	1.121	1.121	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.739	0.856	7.775	-1.209	-1.209	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.802	0.890	7.864	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	171	PRO	0	0.043	0.020	6.057	0.224	0.224	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.015	-0.006	8.496	-0.110	-0.110	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.031	-0.018	11.294	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.030	0.022	13.570	0.028	0.028	0.000	0.000	0.000	0.000
166	A	175	SER	0	0.006	0.006	17.113	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.063	0.017	20.215	0.008	0.008	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.930	-0.951	21.844	0.021	0.021	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.030	0.012	20.739	0.007	0.007	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.036	-0.026	18.686	0.016	0.016	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.834	0.876	20.053	0.033	0.033	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.826	-0.903	23.275	0.045	0.045	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.089	-0.058	15.638	0.038	0.038	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.057	-0.029	19.324	0.007	0.007	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.807	0.910	21.495	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	185	GLN	0	-0.033	-0.036	24.860	0.017	0.017	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.918	-0.935	26.508	0.038	0.038	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.035	0.019	24.384	0.006	0.006	0.000	0.000	0.000	0.000
179	A	188	SER	0	-0.047	-0.064	25.653	0.015	0.015	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.042	-0.007	23.069	0.009	0.009	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.903	0.950	23.458	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.765	-0.848	25.611	0.102	0.102	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.055	0.037	20.820	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.085	-0.054	21.117	0.015	0.015	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.929	-0.944	22.147	0.126	0.126	0.000	0.000	0.000	0.000
186	A	195	ILE	0	0.089	0.057	20.974	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	ALA	0	-0.065	-0.033	17.776	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.078	-0.039	18.736	0.015	0.015	0.000	0.000	0.000	0.000
189	A	198	SER	0	-0.064	-0.052	21.038	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.058	0.029	21.092	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	200	CYS	0	-0.080	-0.035	16.118	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.001	0.002	16.081	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.010	0.016	16.200	0.025	0.025	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.045	-0.006	15.915	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	204	ASN	0	-0.015	0.002	17.042	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	205	GLN	0	-0.021	-0.011	18.773	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	206	PHE	0	-0.012	-0.007	13.772	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.033	-0.006	16.638	0.028	0.028	0.000	0.000	0.000	0.000
199	A	208	TRP	0	0.026	0.000	13.804	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	209	HIS	0	-0.016	0.009	14.694	0.095	0.095	0.000	0.000	0.000	0.000
201	A	210	PRO	0	-0.017	-0.004	14.223	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	211	VAL	0	0.057	0.033	11.704	0.015	0.015	0.000	0.000	0.000	0.000
203	A	212	SER	0	0.044	0.016	14.337	0.024	0.024	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.903	0.921	12.362	0.191	0.191	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.016	0.004	12.184	-0.078	-0.078	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.101	0.068	8.329	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	216	GLY	0	-0.008	0.005	8.017	-0.359	-0.359	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.010	-0.006	8.667	-0.172	-0.172	0.000	0.000	0.000	0.000
209	A	218	VAL	0	0.077	0.032	7.669	0.031	0.031	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.926	0.964	10.314	0.616	0.616	0.000	0.000	0.000	0.000
211	A	220	ASN	0	-0.066	-0.030	13.208	0.165	0.165	0.000	0.000	0.000	0.000
212	A	221	GLN	0	-0.021	-0.045	11.080	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.045	0.045	15.006	0.039	0.039	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.065	0.016	16.164	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.884	-0.954	17.586	-0.573	-0.573	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.085	-0.039	12.247	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.012	0.010	12.377	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.008	0.011	14.610	0.096	0.096	0.000	0.000	0.000	0.000
219	A	228	PRO	0	-0.013	0.008	17.223	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.062	-0.024	16.863	0.024	0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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