FMO DATABASE

FMODB ID: 98GJ2

Calculation Name: 2F1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F1N

Chain ID: A

ChEMBL ID:

UniProt ID: Q46669

Base Structure: X-ray

Registration Date: 2023-09-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3266503.218979
FMO2-HF: Nuclear repulsion	3171398.192667
FMO2-HF: Total energy	-95105.026312
FMO2-MP2: Total energy	-95387.788735

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
-10.912	-7.902	0.106	-1.468	-1.646	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.000

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	1	ASP	-1	-0.705	-0.803	3.464	-9.797	-7.593	0.015	-1.166	-1.051	-0.001
4	A	2	LEU	0	0.011	-0.009	5.427	1.046	1.046	0.000	0.000	0.000	0.000
5	A	3	THR	0	-0.079	-0.048	8.323	0.341	0.341	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.918	-0.941	9.455	-2.083	-2.083	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.066	-0.024	9.029	0.368	0.368	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.864	0.940	13.461	0.537	0.537	0.000	0.000	0.000	0.000
9	A	7	VAL	0	0.010	0.009	14.742	0.033	0.033	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.003	-0.009	17.639	0.031	0.031	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.017	0.020	20.700	0.005	0.005	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.034	-0.039	22.831	0.006	0.006	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.039	0.047	26.621	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.011	0.002	29.271	0.004	0.004	0.000	0.000	0.000	0.000
15	A	13	GLN	0	0.058	0.030	31.985	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.036	-0.021	34.201	0.004	0.004	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.026	-0.003	35.834	0.006	0.006	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.032	-0.001	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.014	0.001	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.028	-0.017	40.191	0.001	0.001	0.000	0.000	0.000	0.000
21	A	19	THR	0	-0.023	0.030	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.888	-0.936	36.072	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.006	-0.005	36.702	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.842	0.916	33.903	0.106	0.106	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.034	0.011	27.558	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	24	ASN	0	0.014	-0.009	32.323	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.025	-0.015	34.520	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.004	-0.020	32.462	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.051	0.024	27.273	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.887	0.951	28.081	0.160	0.160	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.034	-0.002	28.900	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.030	-0.007	25.483	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.000	0.022	23.490	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	32	SER	0	-0.058	-0.049	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	33	GLY	0	-0.004	-0.007	26.857	0.005	0.005	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.924	-0.980	26.051	-0.312	-0.312	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.062	-0.022	23.895	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.027	0.011	23.018	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.059	-0.036	20.109	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.775	-0.881	16.326	-0.689	-0.689	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.020	-0.015	14.606	0.045	0.045	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.040	-0.011	18.535	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	ALA	0	-0.001	0.009	20.377	0.020	0.020	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.018	-0.022	22.175	0.007	0.007	0.000	0.000	0.000	0.000
45	A	43	GLN	0	0.004	-0.011	23.979	0.017	0.017	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.852	-0.927	28.186	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.032	0.009	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.013	0.001	31.363	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	47	SER	0	0.013	0.007	34.194	0.006	0.006	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.013	0.008	30.955	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	PRO	0	0.011	-0.002	31.158	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	SER	0	0.028	0.016	34.182	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.021	-0.015	35.204	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	ALA	0	-0.039	-0.002	30.638	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.004	-0.007	31.771	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.847	-0.935	30.654	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	55	THR	0	-0.045	-0.049	26.748	0.008	0.008	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.004	0.006	29.892	0.005	0.005	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.736	0.870	19.307	0.188	0.188	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.003	-0.005	27.157	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	ILE	0	-0.022	-0.015	23.507	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	60	PRO	0	-0.016	-0.006	23.285	0.006	0.006	0.000	0.000	0.000	0.000
63	A	61	SER	0	0.027	-0.025	24.877	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	62	PRO	0	0.006	0.020	26.071	0.005	0.005	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.007	-0.013	29.192	0.000	0.000	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.013	-0.001	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.004	0.023	29.207	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.001	0.001	24.630	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.896	0.967	27.976	0.100	0.100	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.724	-0.823	23.059	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.024	-0.010	26.406	0.013	0.013	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.004	0.018	26.239	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	71	TRP	0	0.026	0.000	27.748	0.013	0.013	0.000	0.000	0.000	0.000
74	A	72	ASN	0	0.012	0.000	28.732	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.023	-0.009	27.328	0.010	0.010	0.000	0.000	0.000	0.000
76	A	74	SER	0	0.011	-0.013	31.245	0.008	0.008	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.020	0.001	31.766	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	76	ASN	0	0.039	0.013	32.771	0.010	0.010	0.000	0.000	0.000	0.000
79	A	77	SER	0	-0.025	-0.008	30.115	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.996	0.990	23.637	0.321	0.321	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.021	0.020	24.390	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	80	GLN	0	-0.005	0.004	25.767	0.023	0.023	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.014	-0.002	26.150	0.035	0.035	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.003	0.014	23.670	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	83	TYR	0	0.013	0.010	21.799	0.026	0.026	0.000	0.000	0.000	0.000
86	A	84	ILE	0	-0.036	-0.017	23.326	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	85	TYR	0	-0.001	-0.010	20.843	0.006	0.006	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.010	-0.023	24.529	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	87	SER	0	0.047	0.006	27.106	0.006	0.006	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.042	-0.024	29.056	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.008	-0.004	30.458	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.892	-0.951	32.984	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.040	-0.019	36.725	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.014	-0.010	38.567	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.022	-0.009	41.041	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	GLY	0	0.002	0.012	36.770	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.963	0.961	36.396	0.055	0.055	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.001	0.007	32.564	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	97	ASN	0	-0.027	-0.011	31.391	0.006	0.006	0.000	0.000	0.000	0.000
100	A	98	LEU	0	0.028	0.028	25.602	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.023	-0.014	25.654	0.006	0.006	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.029	0.025	18.914	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.029	-0.006	22.222	0.019	0.019	0.000	0.000	0.000	0.000
104	A	102	SER	0	0.032	0.007	18.454	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.054	-0.032	18.119	0.012	0.012	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.946	0.978	14.509	0.709	0.709	0.000	0.000	0.000	0.000
107	A	105	ARG	1	0.963	0.987	18.430	0.219	0.219	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.015	0.022	16.784	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.819	-0.918	13.252	-0.442	-0.442	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.930	-0.943	15.112	0.059	0.059	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.002	-0.002	17.154	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.009	-0.003	14.104	0.034	0.034	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.018	0.006	19.765	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.007	0.003	19.091	0.018	0.018	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.007	-0.004	23.711	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.016	0.015	26.294	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.030	0.031	25.084	0.007	0.007	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.859	0.912	28.412	0.003	0.003	0.000	0.000	0.000	0.000
119	A	117	GLN	0	0.012	-0.004	31.895	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.005	0.003	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.013	0.007	30.875	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	120	ARG	1	0.836	0.918	28.085	0.065	0.065	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.017	0.016	26.415	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.031	-0.004	20.714	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.009	0.002	22.115	0.009	0.009	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.046	0.001	18.032	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	125	ILE	0	-0.051	-0.017	15.709	0.033	0.033	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.873	0.934	10.739	0.232	0.232	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.031	-0.018	11.614	0.076	0.076	0.000	0.000	0.000	0.000
130	A	128	GLY	0	-0.010	-0.012	9.016	-0.220	-0.220	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.050	-0.057	3.372	1.083	1.551	0.015	-0.181	-0.302	-0.001
132	A	130	ASP	-1	-0.779	-0.887	6.389	-2.633	-2.633	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.026	-0.029	8.513	0.206	0.206	0.000	0.000	0.000	0.000
134	A	132	PHE	0	0.004	0.001	11.267	0.025	0.025	0.000	0.000	0.000	0.000
135	A	133	PHE	0	0.040	0.004	14.793	0.050	0.050	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.031	-0.009	18.116	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.036	0.015	21.453	0.026	0.026	0.000	0.000	0.000	0.000
138	A	136	HIS	0	0.018	-0.009	23.447	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.015	0.033	26.484	0.012	0.012	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.003	-0.020	28.146	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	139	ALA	0	0.013	0.019	31.901	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.044	-0.013	33.699	0.004	0.004	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.954	0.965	34.017	0.026	0.026	0.000	0.000	0.000	0.000
144	A	142	ASN	0	0.035	0.012	32.559	0.004	0.004	0.000	0.000	0.000	0.000
145	A	143	ASN	0	0.025	0.025	29.040	0.014	0.014	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.790	-0.911	28.255	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.014	0.030	24.785	0.004	0.004	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.015	-0.012	23.475	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.049	0.029	22.900	0.011	0.011	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.011	-0.001	22.623	0.009	0.009	0.000	0.000	0.000	0.000
151	A	149	VAL	0	0.023	0.009	17.636	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.883	-0.966	18.480	0.103	0.103	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.913	-0.962	19.841	0.063	0.063	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.000	0.012	14.940	0.017	0.017	0.000	0.000	0.000	0.000
155	A	153	TYR	0	-0.008	-0.002	14.442	0.060	0.060	0.000	0.000	0.000	0.000
156	A	154	ASN	0	0.001	-0.031	15.858	0.097	0.097	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.000	0.030	16.448	0.030	0.030	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.010	-0.007	12.526	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.952	0.981	14.680	-0.340	-0.340	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.923	-0.956	15.569	0.316	0.316	0.000	0.000	0.000	0.000
161	A	159	SER	0	-0.086	-0.039	15.002	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.962	0.963	17.016	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.838	-0.880	13.174	0.583	0.583	0.000	0.000	0.000	0.000
164	A	162	PRO	0	0.055	0.009	12.413	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	VAL	0	0.007	0.008	7.942	0.223	0.223	0.000	0.000	0.000	0.000
166	A	164	HIS	1	0.768	0.827	8.978	-0.278	-0.278	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.040	-0.016	11.382	0.022	0.022	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.033	-0.016	6.861	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.027	0.022	6.201	0.313	0.313	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.085	-0.038	2.766	1.142	1.480	0.076	-0.121	-0.293	0.000
171	A	169	TRP	0	0.042	0.013	7.034	-0.231	-0.231	0.000	0.000	0.000	0.000
172	A	170	MET	0	-0.021	-0.006	10.736	0.018	0.018	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.019	0.003	13.215	0.009	0.009	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.028	-0.013	16.568	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.046	-0.007	19.283	0.014	0.014	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.833	-0.894	22.909	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	175	PHE	0	0.028	-0.007	19.795	0.020	0.020	0.000	0.000	0.000	0.000
178	A	176	ASN	0	-0.040	-0.035	25.882	0.017	0.017	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.797	0.907	26.561	0.031	0.031	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.766	-0.879	27.221	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	179	PRO	0	0.030	0.014	22.938	0.012	0.012	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.019	0.006	24.047	0.012	0.012	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.893	-0.951	25.884	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	182	LEU	0	0.008	0.009	21.356	0.012	0.012	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.854	-0.936	19.979	0.040	0.040	0.000	0.000	0.000	0.000
186	A	184	MET	0	-0.099	-0.057	22.924	0.019	0.019	0.000	0.000	0.000	0.000
187	A	185	ASN	0	-0.083	-0.053	25.568	0.016	0.016	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.021	0.046	19.435	0.005	0.005	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.015	-0.011	21.736	0.019	0.019	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.004	-0.010	21.053	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	PRO	0	-0.001	-0.019	18.478	0.009	0.009	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.067	0.041	16.750	0.034	0.034	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.917	0.972	16.411	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.850	0.931	16.068	-0.191	-0.191	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.018	0.000	12.590	0.059	0.059	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.029	-0.025	12.085	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	195	GLU	-1	-0.829	-0.906	11.691	-0.339	-0.339	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.013	-0.009	15.016	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.026	-0.006	13.251	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.035	-0.002	17.866	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.045	-0.010	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	200	ALA	0	0.030	0.003	24.073	0.017	0.017	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.057	-0.012	26.848	0.016	0.016	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.026	0.029	28.453	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	203	THR	0	-0.058	-0.063	26.367	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	204	GLN	0	0.036	0.005	29.630	0.004	0.004	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.013	0.006	32.957	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.044	-0.015	35.819	0.007	0.007	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.043	-0.040	34.687	0.003	0.003	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.940	0.998	32.039	0.066	0.066	0.000	0.000	0.000	0.000
211	A	209	THR	0	0.008	-0.004	26.026	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	210	LEU	0	-0.050	-0.024	27.723	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.806	-0.854	25.085	-0.141	-0.141	0.000	0.000	0.000	0.000
214	A	212	TYR	0	-0.043	-0.052	20.666	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.026	0.011	16.316	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	214	VAL	0	-0.019	0.009	15.390	0.019	0.019	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.017	0.018	10.569	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.055	0.008	10.776	0.079	0.079	0.000	0.000	0.000	0.000
219	A	217	ASN	0	-0.009	-0.011	5.547	0.075	0.075	0.000	0.000	0.000	0.000
220	A	218	SER	0	-0.016	-0.016	9.098	0.018	0.018	0.000	0.000	0.000	0.000
221	A	219	VAL	0	-0.040	0.001	8.885	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.067	-0.045	7.032	0.022	0.022	0.000	0.000	0.000	0.000
223	A	221	PHE	0	0.029	0.035	6.624	0.379	0.379	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.902	0.942	5.127	-2.776	-2.776	0.000	0.000	0.000	0.000
225	A	223	PRO	0	0.008	0.012	7.934	-0.200	-0.200	0.000	0.000	0.000	0.000
226	A	224	SER	0	0.010	0.016	7.864	-0.292	-0.292	0.000	0.000	0.000	0.000
227	A	225	PRO	0	-0.065	-0.021	9.816	0.131	0.131	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.006	-0.008	10.849	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.037	-0.024	14.225	0.111	0.111	0.000	0.000	0.000	0.000
230	A	228	ALA	0	0.062	0.027	17.923	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.012	-0.011	20.310	0.028	0.028	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.002	0.003	23.768	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.019	0.001	24.405	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	232	TYR	0	-0.064	-0.046	26.957	0.014	0.014	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.046	0.034	29.465	0.014	0.014	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.021	-0.001	31.058	0.011	0.011	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.914	0.957	32.967	0.191	0.191	0.000	0.000	0.000	0.000
238	A	236	ARG	1	1.011	1.006	35.416	0.100	0.100	0.000	0.000	0.000	0.000
239	A	237	THR	0	-0.040	-0.021	34.680	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	GLN	0	0.020	0.004	37.250	0.008	0.008	0.000	0.000	0.000	0.000
241	A	239	ILE	0	-0.007	0.000	33.591	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	SER	0	0.010	0.008	37.533	0.003	0.003	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.035	-0.023	32.748	0.005	0.005	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.889	-0.932	35.637	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	243	HIS	1	0.814	0.884	29.748	0.121	0.121	0.000	0.000	0.000	0.000
246	A	244	PHE	0	-0.031	-0.012	29.456	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	245	PRO	0	0.001	0.003	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.015	0.002	21.873	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.008	-0.003	21.044	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	248	VAL	0	0.002	-0.005	15.001	0.028	0.028	0.000	0.000	0.000	0.000
251	A	249	SER	0	0.056	0.022	15.041	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.951	0.996	12.375	0.905	0.905	0.000	0.000	0.000	0.000

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