FMO DATABASE

FMODB ID: N9K5Q

Calculation Name: 4F8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F8T

Chain ID: A

ChEMBL ID:

UniProt ID: O00478

Base Structure: X-ray

Registration Date: 2023-09-19

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2076258.993713
FMO2-HF: Nuclear repulsion	1995533.445081
FMO2-HF: Total energy	-80725.548632
FMO2-MP2: Total energy	-80958.881692

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:1:GLN)

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

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.
-6.33	-1.282	0.429	-2.628	-2.85	-0.005

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.002

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	3	SER	0	0.004	-0.003	3.687	-0.884	2.070	-0.035	-1.529	-1.391	0.007
4	A	4	VAL	0	-0.020	-0.003	6.031	-0.289	-0.289	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.023	-0.004	9.742	0.299	0.299	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.085	0.046	12.610	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.050	-0.032	16.255	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.002	-0.010	19.191	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.027	0.011	20.815	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.101	-0.039	23.087	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.014	0.009	23.539	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	-0.010	26.802	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.019	30.559	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.004	-0.004	32.369	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	-0.035	35.503	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.024	-0.002	36.624	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.907	-0.934	34.384	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.831	-0.920	30.828	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.016	-0.009	28.264	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.784	-0.845	24.525	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.031	-0.029	21.946	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.037	-0.023	19.352	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.070	-0.026	14.330	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.016	-0.013	13.503	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.010	0.026	7.059	0.140	0.140	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.031	0.020	7.254	0.186	0.186	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.020	-0.014	6.220	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.010	-0.018	8.763	-0.401	-0.401	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.013	0.006	4.496	-0.406	-0.310	-0.001	-0.028	-0.067	0.000
30	A	30	SER	0	0.005	0.001	9.529	0.135	0.135	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.052	0.005	8.794	-0.341	-0.341	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.000	-0.997	10.536	-0.490	-0.490	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.010	-0.014	9.651	0.102	0.102	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.046	0.016	5.991	0.113	0.113	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.763	-0.843	10.989	-0.319	-0.319	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.048	-0.026	12.495	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.804	0.884	12.742	0.592	0.592	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.073	0.040	16.486	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.026	-0.015	18.809	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.066	0.039	21.021	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.011	-0.013	21.742	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.007	-0.018	23.762	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.029	0.023	27.366	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.839	0.923	25.033	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.044	0.038	25.574	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.003	0.003	21.033	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.004	0.002	22.688	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.011	-0.028	22.138	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.020	-0.015	17.859	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.023	0.023	15.610	0.051	0.051	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.063	0.020	16.618	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.897	-0.945	16.801	-0.412	-0.412	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.017	-0.016	18.395	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.847	0.930	20.324	0.345	0.345	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.762	-0.870	21.004	-0.294	-0.294	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.062	-0.034	21.735	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.799	-0.906	24.478	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.859	-0.931	26.403	-0.176	-0.176	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.730	0.841	17.502	0.358	0.358	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.004	0.009	24.413	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.021	-0.023	26.593	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.046	0.020	28.599	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.030	-0.011	30.080	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.011	-0.015	27.438	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.800	0.904	29.498	0.133	0.133	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.000	0.012	29.998	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.764	0.857	30.561	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.014	-0.021	25.873	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.012	0.008	25.271	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.038	-0.017	18.478	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.018	0.004	21.341	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.928	0.948	15.510	0.518	0.518	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.860	-0.928	19.000	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.038	-0.020	18.503	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.029	0.015	13.763	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.012	0.007	13.430	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.036	-0.020	13.669	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.046	0.027	11.549	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.878	0.939	12.238	0.328	0.328	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.036	0.018	15.444	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.031	-0.017	17.019	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.016	0.024	20.117	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.878	0.905	22.314	0.176	0.176	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.036	-0.025	25.896	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.028	-0.034	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.063	-0.035	31.907	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.002	0.011	30.915	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.026	-0.007	33.472	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.069	0.019	33.785	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.023	-0.008	33.495	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.755	-0.815	29.782	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.020	0.012	28.898	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.007	-0.001	27.761	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.908	0.961	22.610	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.001	-0.026	21.125	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.046	-0.020	16.147	0.023	0.023	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.009	-0.011	12.167	0.019	0.019	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.027	0.009	9.048	0.037	0.037	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.000	-0.010	8.598	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.907	-0.961	5.514	-1.945	-1.945	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.041	0.030	7.046	0.080	0.080	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.901	-0.952	9.140	-0.432	-0.432	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.051	-0.015	3.248	-2.154	-0.156	0.465	-1.071	-1.392	-0.012
104	A	105	TYR	0	0.008	-0.016	6.679	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.854	-0.896	6.231	0.204	0.204	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.853	0.906	8.145	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.016	0.008	11.720	0.151	0.151	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.033	-0.018	13.901	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.024	0.005	17.551	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.931	-0.990	20.265	0.062	0.062	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.033	0.036	23.875	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.869	0.933	26.963	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.035	0.016	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.014	-0.006	33.353	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.003	-0.008	36.669	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.005	-0.015	40.107	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.052	0.026	43.065	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.019	0.005	46.210	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.882	-0.932	49.684	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.027	-0.012	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.031	-0.001	54.463	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.009	-0.017	57.310	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.903	-0.944	59.923	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.004	-0.014	62.407	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.787	0.878	60.658	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.030	0.010	66.002	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.081	-0.040	68.148	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.870	-0.941	64.800	0.012	0.012	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.859	-0.910	67.252	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.017	-0.002	69.573	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.045	-0.019	68.511	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.006	0.011	66.428	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.008	0.000	61.995	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.019	-0.014	61.312	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.739	-0.844	57.397	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.089	-0.013	53.825	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.865	0.917	53.723	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.017	-0.005	49.850	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.016	-0.019	48.737	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.084	0.025	45.123	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	TRP	0	0.020	0.016	43.217	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.030	0.015	34.252	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.024	0.010	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.015	-0.016	38.510	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.049	0.000	40.706	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.008	-0.001	43.167	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.015	-0.001	45.121	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.872	0.936	48.923	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.036	0.005	51.557	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.003	0.004	54.355	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.751	-0.875	56.181	0.023	0.023	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.004	0.003	58.295	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.823	0.907	59.634	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.006	0.007	56.031	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.936	-0.945	54.710	0.038	0.038	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.030	-0.028	50.444	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.010	0.005	55.003	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.065	-0.045	55.367	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.001	-0.002	54.115	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.021	0.002	54.857	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.925	-0.960	47.982	0.021	0.021	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.022	-0.007	52.595	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.013	-0.020	49.588	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.015	0.015	44.151	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.008	-0.006	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.020	-0.002	42.634	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.821	-0.920	43.737	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.015	-0.012	43.616	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.041	-0.029	40.603	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.016	0.000	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.080	-0.029	40.100	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.025	0.008	39.206	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.054	-0.013	44.589	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.006	-0.010	46.674	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.024	-0.003	49.494	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.030	0.026	52.506	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.004	0.010	54.406	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.007	0.010	57.285	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.022	-0.005	59.826	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.038	-0.005	63.461	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.892	0.910	63.820	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.016	0.022	67.653	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.001	-0.013	68.468	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.029	-0.028	65.930	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.035	0.023	67.678	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.022	0.023	64.233	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.009	0.018	63.853	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.002	0.004	59.697	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.015	-0.031	55.913	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.007	-0.025	49.042	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.036	0.009	46.731	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.869	0.924	41.833	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.035	0.016	38.911	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.008	-0.025	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.040	-0.009	32.303	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.034	0.008	35.816	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.027	-0.005	38.189	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.040	-0.016	40.475	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.857	-0.928	43.300	0.025	0.025	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.824	0.920	46.518	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.027	-0.020	49.591	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.028	0.032	52.898	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.012	0.010	56.537	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.003	0.016	59.508	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.016	-0.038	62.877	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.020	-0.013	66.049	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.009	0.009	69.072	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.833	-0.941	72.767	0.011	0.011	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.039	-0.031	74.794	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.026	0.004	72.597	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.005	0.022	68.204	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:1:GLN)