FMO DATABASE

FMODB ID: MN3GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3268049.677602
FMO2-HF: Nuclear repulsion	3172943.557321
FMO2-HF: Total energy	-95106.120281
FMO2-MP2: Total energy	-95388.7263

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.
-16.074	-10.599	0.821	-3.147	-3.15	-0.023

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 : -0.002 / q_NPA : -0.001

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	-0.758	-0.857	2.708	-15.788	-11.151	0.714	-2.852	-2.499	-0.022
4	A	2	LEU	0	0.051	0.016	5.421	1.150	1.150	0.000	0.000	0.000	0.000
5	A	3	THR	0	-0.087	-0.051	8.327	0.362	0.362	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.916	-0.943	9.425	-1.991	-1.991	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.073	-0.027	8.772	0.384	0.384	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.839	0.915	13.386	0.562	0.562	0.000	0.000	0.000	0.000
9	A	7	VAL	0	0.008	0.008	14.833	0.035	0.035	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.004	-0.008	17.633	0.033	0.033	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.022	0.027	20.695	0.001	0.001	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.053	-0.048	22.827	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.019	0.022	26.616	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.009	0.006	29.267	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	GLN	0	0.071	0.049	31.980	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.033	-0.020	34.196	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.028	-0.005	35.829	0.006	0.006	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.024	0.013	37.450	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.013	0.020	38.435	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.007	-0.003	40.165	0.001	0.001	0.000	0.000	0.000	0.000
21	A	19	THR	0	-0.019	-0.005	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.824	-0.886	36.038	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	21	SER	0	0.000	-0.003	36.661	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.829	0.912	33.968	0.108	0.108	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.054	0.020	27.333	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	24	ASN	0	0.031	0.005	32.278	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.010	-0.005	34.468	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.001	-0.009	32.469	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.046	0.021	27.166	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.889	0.950	28.028	0.162	0.162	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.076	-0.045	28.839	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.025	0.004	25.436	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.004	0.018	23.607	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	32	SER	0	-0.061	-0.040	24.701	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.009	0.001	26.788	0.004	0.004	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.909	-0.972	25.971	-0.318	-0.318	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.068	-0.029	23.806	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.018	0.030	22.931	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.041	-0.031	20.027	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.792	-0.882	16.276	-0.714	-0.714	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.020	-0.020	14.273	0.048	0.048	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.034	-0.009	18.491	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.007	0.013	20.291	0.021	0.021	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.013	-0.020	22.169	0.007	0.007	0.000	0.000	0.000	0.000
45	A	43	GLN	0	-0.006	-0.018	23.765	0.015	0.015	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.799	-0.882	28.181	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.034	0.009	29.307	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.013	0.001	31.357	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	47	SER	0	0.006	-0.013	34.184	0.006	0.006	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.024	0.002	30.959	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	PRO	0	0.005	-0.008	31.202	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	SER	0	0.009	-0.005	34.153	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.034	-0.020	35.235	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	ALA	0	-0.047	-0.010	30.657	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.000	-0.004	31.732	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.826	-0.901	30.645	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	55	THR	0	-0.045	-0.048	26.677	0.008	0.008	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.010	0.014	29.890	0.005	0.005	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.724	0.855	19.310	0.194	0.194	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.008	0.000	26.944	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	ILE	0	-0.015	-0.013	23.584	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	60	PRO	0	-0.019	-0.008	23.378	0.006	0.006	0.000	0.000	0.000	0.000
63	A	61	SER	0	0.033	-0.019	24.918	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	62	PRO	0	0.001	0.019	26.154	0.005	0.005	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.005	-0.011	29.243	0.000	0.000	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.018	0.001	27.398	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.010	0.018	29.238	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.022	0.020	24.676	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.829	0.906	27.979	0.101	0.101	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.710	-0.798	23.042	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.019	-0.009	26.406	0.014	0.014	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.009	0.019	26.293	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	71	TRP	0	0.010	-0.006	27.717	0.012	0.012	0.000	0.000	0.000	0.000
74	A	72	ASN	0	-0.027	-0.020	28.691	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.018	-0.008	27.240	0.010	0.010	0.000	0.000	0.000	0.000
76	A	74	SER	0	0.028	-0.006	31.193	0.010	0.010	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.034	-0.007	31.710	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	76	ASN	0	0.025	0.010	32.709	0.010	0.010	0.000	0.000	0.000	0.000
79	A	77	SER	0	-0.011	-0.004	30.074	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.994	0.986	23.728	0.324	0.324	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.009	0.018	24.318	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.018	0.013	25.702	0.026	0.026	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.016	0.003	26.100	0.037	0.037	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.007	0.013	23.593	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	83	TYR	0	0.011	0.001	21.808	0.026	0.026	0.000	0.000	0.000	0.000
86	A	84	ILE	0	-0.029	-0.012	23.299	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	85	TYR	0	-0.010	-0.026	20.793	0.007	0.007	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.010	-0.018	24.524	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	87	SER	0	0.034	-0.006	27.277	0.007	0.007	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.050	-0.024	29.064	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.001	0.001	30.442	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.843	-0.934	32.998	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.048	-0.019	36.738	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.011	-0.012	38.580	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.022	-0.009	41.029	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	GLY	0	0.003	0.010	36.764	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.936	0.953	36.390	0.057	0.057	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.007	0.000	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	97	ASN	0	-0.028	-0.009	31.386	0.006	0.006	0.000	0.000	0.000	0.000
100	A	98	LEU	0	0.024	0.025	25.412	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.018	-0.014	25.628	0.006	0.006	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.028	0.031	18.864	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.034	-0.014	22.188	0.021	0.021	0.000	0.000	0.000	0.000
104	A	102	SER	0	0.025	-0.003	18.130	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.044	-0.029	17.951	0.018	0.018	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.961	0.987	14.359	0.728	0.728	0.000	0.000	0.000	0.000
107	A	105	ARG	1	0.948	0.990	18.393	0.226	0.226	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.019	0.023	16.774	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.793	-0.890	12.895	-0.433	-0.433	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.872	-0.899	15.032	0.072	0.072	0.000	0.000	0.000	0.000
111	A	109	VAL	0	-0.006	-0.004	17.173	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.013	-0.008	13.992	0.034	0.034	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.020	0.003	19.801	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.010	0.011	19.099	0.019	0.019	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.020	0.003	23.707	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	114	PRO	0	-0.003	0.006	26.291	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.023	0.021	25.030	0.008	0.008	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.848	0.910	28.409	0.006	0.006	0.000	0.000	0.000	0.000
119	A	117	GLN	0	0.009	0.001	31.893	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.007	0.001	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.006	0.010	30.872	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	120	ARG	1	0.825	0.909	28.280	0.069	0.069	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.017	0.012	26.435	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.027	-0.004	20.673	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.006	0.006	22.172	0.009	0.009	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.051	0.005	18.048	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	125	ILE	0	-0.059	-0.020	15.774	0.033	0.033	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.804	0.878	10.642	0.240	0.240	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.037	-0.024	11.622	0.079	0.079	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.017	0.004	9.005	-0.239	-0.239	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.026	-0.027	2.944	1.530	2.054	0.045	-0.191	-0.378	-0.001
132	A	130	ASP	-1	-0.781	-0.891	6.415	-2.696	-2.696	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.034	-0.033	8.514	0.218	0.218	0.000	0.000	0.000	0.000
134	A	132	PHE	0	-0.005	-0.003	11.033	0.026	0.026	0.000	0.000	0.000	0.000
135	A	133	PHE	0	0.035	0.003	14.595	0.053	0.053	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.020	0.008	18.110	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.027	0.007	21.448	0.028	0.028	0.000	0.000	0.000	0.000
138	A	136	HIS	0	-0.027	-0.045	23.443	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.006	0.027	26.458	0.013	0.013	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.010	-0.018	28.143	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	139	ALA	0	0.017	0.019	31.899	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.039	-0.008	33.698	0.005	0.005	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.968	0.973	34.016	0.027	0.027	0.000	0.000	0.000	0.000
144	A	142	ASN	0	0.040	0.017	32.560	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	ASN	0	0.027	0.019	28.981	0.014	0.014	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.782	-0.911	28.268	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.011	0.027	24.874	0.004	0.004	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.017	-0.009	23.461	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.041	0.019	22.899	0.011	0.011	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.003	0.000	22.748	0.009	0.009	0.000	0.000	0.000	0.000
151	A	149	VAL	0	0.026	0.011	17.675	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.826	-0.909	18.479	0.119	0.119	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.909	-0.959	19.841	0.062	0.062	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.001	0.011	14.988	0.018	0.018	0.000	0.000	0.000	0.000
155	A	153	TYR	0	0.008	0.008	14.290	0.029	0.029	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.008	-0.032	15.857	0.100	0.100	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.012	0.022	16.342	0.033	0.033	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.009	-0.008	12.530	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.925	0.969	14.678	-0.312	-0.312	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.908	-0.954	15.569	0.341	0.341	0.000	0.000	0.000	0.000
161	A	159	SER	0	-0.070	-0.023	15.071	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.954	0.960	17.110	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.835	-0.892	13.164	0.632	0.632	0.000	0.000	0.000	0.000
164	A	162	PRO	0	0.050	0.009	12.459	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.005	0.000	7.931	0.234	0.234	0.000	0.000	0.000	0.000
166	A	164	HIS	1	0.801	0.844	9.065	-0.277	-0.277	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.048	-0.025	11.462	0.042	0.042	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.042	-0.019	6.888	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.019	0.031	6.199	0.325	0.325	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.073	-0.026	2.852	1.148	1.462	0.062	-0.104	-0.273	0.000
171	A	169	TRP	0	0.035	0.016	7.030	-0.229	-0.229	0.000	0.000	0.000	0.000
172	A	170	MET	0	-0.015	-0.008	10.732	0.018	0.018	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.019	0.005	13.211	0.012	0.012	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.024	-0.011	16.575	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.059	0.001	19.279	0.016	0.016	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.817	-0.895	22.906	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	175	PHE	0	0.046	0.001	19.772	0.021	0.021	0.000	0.000	0.000	0.000
178	A	176	ASN	0	-0.066	-0.038	25.880	0.020	0.020	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.794	0.893	26.401	0.034	0.034	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.720	-0.838	27.220	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	179	PRO	0	0.027	0.015	22.845	0.012	0.012	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.012	0.002	24.048	0.012	0.012	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.851	-0.917	25.886	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	182	LEU	0	0.020	0.019	21.609	0.012	0.012	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.785	-0.875	20.372	0.052	0.052	0.000	0.000	0.000	0.000
186	A	184	MET	0	-0.092	-0.051	22.926	0.019	0.019	0.000	0.000	0.000	0.000
187	A	185	ASN	0	-0.087	-0.058	25.582	0.016	0.016	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.008	0.028	19.398	0.003	0.003	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.034	-0.042	22.030	0.018	0.018	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.017	-0.017	21.113	0.004	0.004	0.000	0.000	0.000	0.000
191	A	189	PRO	0	0.009	-0.009	18.484	0.009	0.009	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.060	0.034	16.754	0.033	0.033	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.814	0.897	16.414	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.861	0.939	16.214	-0.191	-0.191	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.018	-0.002	12.593	0.062	0.062	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.024	-0.023	12.087	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	195	GLU	-1	-0.834	-0.904	11.257	-0.364	-0.364	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.021	-0.016	15.019	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.015	-0.002	13.207	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.032	-0.003	17.866	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.038	-0.004	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	200	ALA	0	0.029	0.004	24.072	0.018	0.018	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.055	-0.015	26.848	0.016	0.016	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.024	0.032	28.452	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	203	THR	0	-0.050	-0.073	26.332	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	204	GLN	0	0.038	0.013	29.628	0.003	0.003	0.000	0.000	0.000	0.000
207	A	205	THR	0	-0.029	-0.028	32.955	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.060	-0.023	35.808	0.007	0.007	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.048	-0.044	34.701	0.003	0.003	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.898	0.958	32.047	0.070	0.070	0.000	0.000	0.000	0.000
211	A	209	THR	0	0.001	-0.004	26.010	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	210	LEU	0	-0.051	-0.028	27.679	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.820	-0.846	25.073	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	212	TYR	0	-0.045	-0.058	20.705	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.020	0.006	16.331	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	214	VAL	0	-0.025	0.003	15.478	0.021	0.021	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.025	0.020	10.633	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.060	0.013	10.766	0.084	0.084	0.000	0.000	0.000	0.000
219	A	217	ASN	0	-0.019	-0.018	5.538	0.076	0.076	0.000	0.000	0.000	0.000
220	A	218	SER	0	-0.017	-0.024	9.099	0.021	0.021	0.000	0.000	0.000	0.000
221	A	219	VAL	0	-0.030	0.000	8.958	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.074	-0.044	7.042	0.036	0.036	0.000	0.000	0.000	0.000
223	A	221	PHE	0	0.030	0.033	6.629	0.409	0.409	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.888	0.940	5.402	-2.857	-2.857	0.000	0.000	0.000	0.000
225	A	223	PRO	0	0.010	0.012	7.939	-0.209	-0.209	0.000	0.000	0.000	0.000
226	A	224	SER	0	0.015	0.019	8.344	-0.270	-0.270	0.000	0.000	0.000	0.000
227	A	225	PRO	0	-0.067	-0.028	9.876	0.138	0.138	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.005	-0.006	10.720	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.049	-0.032	14.224	0.131	0.131	0.000	0.000	0.000	0.000
230	A	228	ALA	0	0.065	0.027	17.923	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.008	-0.007	20.309	0.030	0.030	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.006	0.002	23.766	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.012	-0.003	24.333	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	232	TYR	0	-0.035	-0.045	26.953	0.017	0.017	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.049	0.037	29.465	0.014	0.014	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.023	-0.001	31.055	0.011	0.011	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.893	0.959	33.117	0.195	0.195	0.000	0.000	0.000	0.000
238	A	236	ARG	1	1.013	1.008	35.413	0.104	0.104	0.000	0.000	0.000	0.000
239	A	237	THR	0	-0.016	-0.021	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	GLN	0	-0.002	-0.006	37.246	0.009	0.009	0.000	0.000	0.000	0.000
241	A	239	ILE	0	0.007	0.012	33.773	0.001	0.001	0.000	0.000	0.000	0.000
242	A	240	SER	0	-0.001	0.003	37.528	0.004	0.004	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.055	-0.040	32.727	0.006	0.006	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.818	-0.893	35.633	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	243	HIS	1	0.814	0.885	29.507	0.128	0.128	0.000	0.000	0.000	0.000
246	A	244	PHE	0	-0.037	-0.014	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	245	PRO	0	0.002	0.002	26.640	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.016	0.002	21.974	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.006	-0.001	21.038	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.004	-0.012	15.108	0.028	0.028	0.000	0.000	0.000	0.000
251	A	249	SER	0	0.051	0.025	15.041	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.957	1.002	12.694	0.868	0.868	0.000	0.000	0.000	0.000

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