FMO DATABASE

FMODB ID: R93Z8

Calculation Name: 1FMD-3-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FMD

Chain ID: 3

ChEMBL ID:

UniProt ID: P15072

Base Structure: X-ray

Registration Date: 2023-09-20

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2204736.380417
FMO2-HF: Nuclear repulsion	2119157.253854
FMO2-HF: Total energy	-85579.126563
FMO2-MP2: Total energy	-85824.071123

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(3:1:GLY)

Summations of interaction energy for fragment #1(3:1: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.
0.048	1.914	-0.015	-1	-0.851	0.005

Interaction energy analysis for fragmet #1(3:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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	3	3	PHE	0	0.010	-0.012	3.783	-0.097	1.769	-0.015	-1.000	-0.851	0.005
4	3	4	PRO	0	-0.018	0.010	5.603	0.302	0.302	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.017	0.000	8.079	0.083	0.083	0.000	0.000	0.000	0.000
6	3	6	ALA	0	0.019	0.014	11.781	0.079	0.079	0.000	0.000	0.000	0.000
7	3	7	CYS	0	-0.059	-0.037	14.980	-0.033	-0.033	0.000	0.000	0.000	0.000
8	3	8	SER	0	0.003	0.003	17.544	0.043	0.043	0.000	0.000	0.000	0.000
9	3	9	ASP	-1	-0.856	-0.922	20.662	-0.099	-0.099	0.000	0.000	0.000	0.000
10	3	10	GLY	0	-0.059	-0.031	23.735	0.003	0.003	0.000	0.000	0.000	0.000
11	3	11	TYR	0	-0.019	-0.009	23.327	-0.005	-0.005	0.000	0.000	0.000	0.000
12	3	12	GLY	0	0.011	0.004	24.382	-0.009	-0.009	0.000	0.000	0.000	0.000
13	3	13	ASN	0	-0.048	-0.026	25.661	-0.006	-0.006	0.000	0.000	0.000	0.000
14	3	14	MET	0	0.004	-0.003	29.035	-0.005	-0.005	0.000	0.000	0.000	0.000
15	3	15	VAL	0	0.021	0.009	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
16	3	16	THR	0	-0.016	-0.018	33.916	-0.007	-0.007	0.000	0.000	0.000	0.000
17	3	17	THR	0	0.009	-0.001	36.093	0.003	0.003	0.000	0.000	0.000	0.000
18	3	18	ASP	-1	-0.809	-0.873	30.107	-0.182	-0.182	0.000	0.000	0.000	0.000
19	3	19	PRO	0	-0.008	0.006	31.270	0.001	0.001	0.000	0.000	0.000	0.000
20	3	20	LYS	1	0.818	0.902	26.163	0.191	0.191	0.000	0.000	0.000	0.000
21	3	21	THR	0	-0.008	-0.018	29.190	0.013	0.013	0.000	0.000	0.000	0.000
22	3	22	ALA	0	-0.040	-0.010	28.715	-0.015	-0.015	0.000	0.000	0.000	0.000
23	3	23	ASP	-1	-0.877	-0.922	24.758	-0.301	-0.301	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.048	-0.025	27.572	0.020	0.020	0.000	0.000	0.000	0.000
25	3	25	ALA	0	0.009	-0.016	29.143	-0.009	-0.009	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.020	0.000	31.329	0.002	0.002	0.000	0.000	0.000	0.000
27	3	27	GLY	0	0.033	0.009	33.693	0.000	0.000	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.904	0.944	32.118	0.195	0.195	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.056	0.037	36.685	0.007	0.007	0.000	0.000	0.000	0.000
30	3	30	TYR	0	-0.027	-0.021	38.376	-0.004	-0.004	0.000	0.000	0.000	0.000
31	3	31	ASN	0	-0.025	-0.013	42.031	0.007	0.007	0.000	0.000	0.000	0.000
32	3	32	PRO	0	0.080	0.047	45.266	0.000	0.000	0.000	0.000	0.000	0.000
33	3	33	PRO	0	-0.016	-0.011	48.616	-0.002	-0.002	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.969	0.981	44.553	0.102	0.102	0.000	0.000	0.000	0.000
35	3	35	THR	0	-0.024	-0.024	51.528	-0.001	-0.001	0.000	0.000	0.000	0.000
36	3	36	ALA	0	0.012	0.010	52.813	0.002	0.002	0.000	0.000	0.000	0.000
37	3	37	LEU	0	0.005	0.020	53.168	0.002	0.002	0.000	0.000	0.000	0.000
38	3	38	PRO	0	-0.003	-0.024	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
39	3	39	GLY	0	0.017	0.011	57.587	-0.001	-0.001	0.000	0.000	0.000	0.000
40	3	40	ARG	1	0.939	0.991	47.637	0.084	0.084	0.000	0.000	0.000	0.000
41	3	41	PHE	0	0.027	0.016	52.531	0.002	0.002	0.000	0.000	0.000	0.000
42	3	42	THR	0	-0.050	-0.039	49.277	-0.003	-0.003	0.000	0.000	0.000	0.000
43	3	43	ASN	0	0.014	0.012	49.535	-0.002	-0.002	0.000	0.000	0.000	0.000
44	3	44	TYR	0	0.046	0.021	49.560	0.001	0.001	0.000	0.000	0.000	0.000
45	3	45	LEU	0	0.059	0.015	53.726	0.002	0.002	0.000	0.000	0.000	0.000
46	3	46	ASP	-1	-0.844	-0.910	54.222	-0.065	-0.065	0.000	0.000	0.000	0.000
47	3	47	VAL	0	-0.017	-0.024	56.649	0.002	0.002	0.000	0.000	0.000	0.000
48	3	48	ALA	0	-0.017	0.004	58.249	0.002	0.002	0.000	0.000	0.000	0.000
49	3	49	GLU	-1	-0.785	-0.858	59.181	-0.050	-0.050	0.000	0.000	0.000	0.000
50	3	50	ALA	0	-0.070	-0.042	61.321	0.002	0.002	0.000	0.000	0.000	0.000
51	3	51	CYS	0	-0.076	-0.035	62.895	0.002	0.002	0.000	0.000	0.000	0.000
52	3	52	PRO	0	-0.005	0.020	64.202	-0.001	-0.001	0.000	0.000	0.000	0.000
53	3	53	THR	0	0.024	0.012	64.530	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	PHE	0	-0.030	-0.031	67.222	0.001	0.001	0.000	0.000	0.000	0.000
55	3	55	LEU	0	0.011	0.028	68.776	-0.001	-0.001	0.000	0.000	0.000	0.000
56	3	56	MET	0	-0.076	-0.021	70.813	0.001	0.001	0.000	0.000	0.000	0.000
57	3	57	PHE	0	0.011	-0.016	72.700	0.000	0.000	0.000	0.000	0.000	0.000
58	3	58	GLU	-1	-0.820	-0.911	75.114	-0.027	-0.027	0.000	0.000	0.000	0.000
59	3	59	ASN	0	-0.082	-0.061	74.793	0.000	0.000	0.000	0.000	0.000	0.000
60	3	61	VAL	0	0.004	0.026	75.821	0.000	0.000	0.000	0.000	0.000	0.000
61	3	62	PRO	0	0.041	0.024	73.719	0.000	0.000	0.000	0.000	0.000	0.000
62	3	63	TYR	0	-0.031	-0.018	75.178	0.000	0.000	0.000	0.000	0.000	0.000
63	3	64	VAL	0	0.034	0.031	77.895	0.000	0.000	0.000	0.000	0.000	0.000
64	3	65	SER	0	-0.048	-0.032	80.472	0.000	0.000	0.000	0.000	0.000	0.000
65	3	66	THR	0	0.012	-0.010	84.218	0.000	0.000	0.000	0.000	0.000	0.000
66	3	67	ARG	1	0.898	0.949	86.977	0.020	0.020	0.000	0.000	0.000	0.000
67	3	68	THR	0	0.016	0.003	88.697	0.000	0.000	0.000	0.000	0.000	0.000
68	3	69	ASP	-1	-0.804	-0.902	90.755	-0.020	-0.020	0.000	0.000	0.000	0.000
69	3	70	GLY	0	-0.030	-0.006	92.047	0.000	0.000	0.000	0.000	0.000	0.000
70	3	71	GLN	0	0.032	0.007	88.388	-0.001	-0.001	0.000	0.000	0.000	0.000
71	3	72	ARG	1	0.879	0.945	84.433	0.022	0.022	0.000	0.000	0.000	0.000
72	3	73	LEU	0	0.037	0.023	79.661	0.000	0.000	0.000	0.000	0.000	0.000
73	3	74	LEU	0	-0.069	-0.040	81.163	0.000	0.000	0.000	0.000	0.000	0.000
74	3	75	ALA	0	0.023	0.017	76.698	0.000	0.000	0.000	0.000	0.000	0.000
75	3	76	LYS	1	0.940	0.969	74.748	0.025	0.025	0.000	0.000	0.000	0.000
76	3	77	PHE	0	-0.086	-0.034	69.515	0.000	0.000	0.000	0.000	0.000	0.000
77	3	78	ASP	-1	-0.779	-0.889	67.906	-0.030	-0.030	0.000	0.000	0.000	0.000
78	3	79	VAL	0	-0.013	0.009	64.868	-0.001	-0.001	0.000	0.000	0.000	0.000
79	3	80	SER	0	0.049	0.015	62.634	-0.001	-0.001	0.000	0.000	0.000	0.000
80	3	81	LEU	0	-0.036	-0.026	59.283	0.000	0.000	0.000	0.000	0.000	0.000
81	3	82	ALA	0	0.015	0.006	61.344	-0.001	-0.001	0.000	0.000	0.000	0.000
82	3	83	ALA	0	0.000	0.015	62.846	0.001	0.001	0.000	0.000	0.000	0.000
83	3	84	LYS	1	0.937	0.955	66.573	0.028	0.028	0.000	0.000	0.000	0.000
84	3	85	HIS	0	0.035	0.028	68.860	-0.001	-0.001	0.000	0.000	0.000	0.000
85	3	86	MET	0	0.015	0.028	64.257	0.000	0.000	0.000	0.000	0.000	0.000
86	3	87	SER	0	0.024	0.002	64.727	0.000	0.000	0.000	0.000	0.000	0.000
87	3	88	ASN	0	-0.047	-0.027	64.602	0.000	0.000	0.000	0.000	0.000	0.000
88	3	89	THR	0	-0.053	-0.031	63.802	-0.001	-0.001	0.000	0.000	0.000	0.000
89	3	90	TYR	0	0.036	0.001	57.010	-0.001	-0.001	0.000	0.000	0.000	0.000
90	3	91	LEU	0	0.022	0.006	59.367	-0.002	-0.002	0.000	0.000	0.000	0.000
91	3	92	ALA	0	0.040	0.026	59.128	-0.001	-0.001	0.000	0.000	0.000	0.000
92	3	93	GLY	0	-0.017	-0.005	58.873	-0.001	-0.001	0.000	0.000	0.000	0.000
93	3	94	LEU	0	-0.038	-0.008	53.770	-0.002	-0.002	0.000	0.000	0.000	0.000
94	3	95	ALA	0	0.047	-0.005	54.664	-0.002	-0.002	0.000	0.000	0.000	0.000
95	3	96	GLN	0	-0.018	0.004	54.882	0.001	0.001	0.000	0.000	0.000	0.000
96	3	97	TYR	0	-0.032	0.001	50.460	0.001	0.001	0.000	0.000	0.000	0.000
97	3	98	TYR	0	-0.001	0.016	48.601	-0.005	-0.005	0.000	0.000	0.000	0.000
98	3	99	THR	0	-0.003	0.018	49.243	0.003	0.003	0.000	0.000	0.000	0.000
99	3	100	GLN	0	0.006	-0.001	49.117	0.002	0.002	0.000	0.000	0.000	0.000
100	3	101	TYR	0	-0.015	-0.006	53.024	-0.002	-0.002	0.000	0.000	0.000	0.000
101	3	102	THR	0	0.061	0.016	55.045	0.001	0.001	0.000	0.000	0.000	0.000
102	3	103	GLY	0	-0.005	0.018	57.066	-0.002	-0.002	0.000	0.000	0.000	0.000
103	3	104	THR	0	-0.051	-0.015	59.498	0.002	0.002	0.000	0.000	0.000	0.000
104	3	105	ILE	0	-0.023	-0.014	62.215	-0.002	-0.002	0.000	0.000	0.000	0.000
105	3	106	ASN	0	-0.014	0.010	64.541	0.002	0.002	0.000	0.000	0.000	0.000
106	3	107	LEU	0	0.022	0.012	67.371	-0.001	-0.001	0.000	0.000	0.000	0.000
107	3	108	HIS	0	-0.030	-0.031	67.666	0.001	0.001	0.000	0.000	0.000	0.000
108	3	109	PHE	0	0.036	0.008	72.815	0.000	0.000	0.000	0.000	0.000	0.000
109	3	110	MET	0	-0.023	-0.014	76.139	0.000	0.000	0.000	0.000	0.000	0.000
110	3	111	PHE	0	0.000	0.000	78.335	0.000	0.000	0.000	0.000	0.000	0.000
111	3	112	THR	0	-0.068	-0.051	81.171	0.000	0.000	0.000	0.000	0.000	0.000
112	3	113	GLY	0	0.013	0.033	83.430	0.000	0.000	0.000	0.000	0.000	0.000
113	3	114	PRO	0	-0.011	0.013	87.147	0.000	0.000	0.000	0.000	0.000	0.000
114	3	115	THR	0	0.000	-0.018	90.099	0.000	0.000	0.000	0.000	0.000	0.000
115	3	116	ASP	-1	-0.946	-0.965	91.488	-0.021	-0.021	0.000	0.000	0.000	0.000
116	3	117	ALA	0	-0.006	0.026	90.212	0.001	0.001	0.000	0.000	0.000	0.000
117	3	118	LYS	1	0.916	0.954	89.826	0.021	0.021	0.000	0.000	0.000	0.000
118	3	119	ALA	0	0.050	0.009	86.961	0.001	0.001	0.000	0.000	0.000	0.000
119	3	120	ARG	1	0.776	0.859	86.097	0.023	0.023	0.000	0.000	0.000	0.000
120	3	121	TYR	0	-0.002	0.006	81.913	0.000	0.000	0.000	0.000	0.000	0.000
121	3	122	MET	0	0.061	0.037	80.644	0.000	0.000	0.000	0.000	0.000	0.000
122	3	123	VAL	0	-0.050	-0.002	74.944	0.000	0.000	0.000	0.000	0.000	0.000
123	3	124	ALA	0	0.033	0.011	75.837	0.000	0.000	0.000	0.000	0.000	0.000
124	3	125	TYR	0	-0.039	-0.032	67.277	0.000	0.000	0.000	0.000	0.000	0.000
125	3	126	VAL	0	-0.021	-0.024	72.818	0.001	0.001	0.000	0.000	0.000	0.000
126	3	127	PRO	0	0.050	0.035	69.860	-0.001	-0.001	0.000	0.000	0.000	0.000
127	3	128	PRO	0	0.004	-0.006	67.052	0.001	0.001	0.000	0.000	0.000	0.000
128	3	129	GLY	0	-0.016	-0.014	70.380	0.000	0.000	0.000	0.000	0.000	0.000
129	3	130	MET	0	-0.051	-0.019	72.407	0.001	0.001	0.000	0.000	0.000	0.000
130	3	131	ASP	-1	-0.895	-0.944	74.612	-0.023	-0.023	0.000	0.000	0.000	0.000
131	3	132	ALA	0	-0.075	-0.048	75.452	0.000	0.000	0.000	0.000	0.000	0.000
132	3	133	PRO	0	0.041	0.040	77.204	0.000	0.000	0.000	0.000	0.000	0.000
133	3	134	ASP	-1	-0.913	-0.963	80.589	-0.021	-0.021	0.000	0.000	0.000	0.000
134	3	135	ASN	0	-0.039	-0.034	83.024	0.000	0.000	0.000	0.000	0.000	0.000
135	3	136	PRO	0	0.058	0.017	83.414	0.000	0.000	0.000	0.000	0.000	0.000
136	3	137	GLU	-1	-0.837	-0.920	83.743	-0.020	-0.020	0.000	0.000	0.000	0.000
137	3	138	GLU	-1	-0.925	-0.957	82.766	-0.020	-0.020	0.000	0.000	0.000	0.000
138	3	139	ALA	0	0.008	-0.009	79.643	0.000	0.000	0.000	0.000	0.000	0.000
139	3	140	ALA	0	-0.083	-0.039	79.662	-0.001	-0.001	0.000	0.000	0.000	0.000
140	3	141	HIS	0	-0.056	-0.022	80.243	0.000	0.000	0.000	0.000	0.000	0.000
141	3	142	CYS	0	-0.053	0.000	75.250	0.000	0.000	0.000	0.000	0.000	0.000
142	3	143	ILE	0	0.016	0.001	71.828	0.000	0.000	0.000	0.000	0.000	0.000
143	3	144	HIS	0	-0.058	-0.035	74.986	0.000	0.000	0.000	0.000	0.000	0.000
144	3	145	ALA	0	-0.005	-0.004	76.810	0.000	0.000	0.000	0.000	0.000	0.000
145	3	146	GLU	-1	-0.834	-0.901	78.670	-0.023	-0.023	0.000	0.000	0.000	0.000
146	3	147	TRP	0	-0.033	-0.026	78.658	-0.001	-0.001	0.000	0.000	0.000	0.000
147	3	148	ASP	-1	-0.830	-0.891	82.974	-0.024	-0.024	0.000	0.000	0.000	0.000
148	3	149	THR	0	-0.012	0.003	84.332	-0.001	-0.001	0.000	0.000	0.000	0.000
149	3	150	GLY	0	0.015	-0.008	85.399	0.001	0.001	0.000	0.000	0.000	0.000
150	3	151	LEU	0	-0.061	-0.021	83.708	0.000	0.000	0.000	0.000	0.000	0.000
151	3	152	ASN	0	-0.024	-0.022	79.828	0.000	0.000	0.000	0.000	0.000	0.000
152	3	153	SER	0	0.069	0.033	79.722	0.000	0.000	0.000	0.000	0.000	0.000
153	3	154	LYS	1	0.878	0.951	70.748	0.038	0.038	0.000	0.000	0.000	0.000
154	3	155	PHE	0	0.047	0.042	76.619	0.000	0.000	0.000	0.000	0.000	0.000
155	3	156	THR	0	-0.046	-0.038	69.960	0.000	0.000	0.000	0.000	0.000	0.000
156	3	157	PHE	0	0.011	0.001	71.746	0.001	0.001	0.000	0.000	0.000	0.000
157	3	158	SER	0	-0.006	-0.006	67.383	-0.001	-0.001	0.000	0.000	0.000	0.000
158	3	159	ILE	0	-0.024	-0.012	66.841	0.001	0.001	0.000	0.000	0.000	0.000
159	3	160	PRO	0	0.005	-0.002	65.552	-0.002	-0.002	0.000	0.000	0.000	0.000
160	3	161	TYR	0	0.013	0.012	58.181	0.000	0.000	0.000	0.000	0.000	0.000
161	3	162	ILE	0	-0.039	-0.030	63.098	0.000	0.000	0.000	0.000	0.000	0.000
162	3	163	SER	0	0.021	0.022	60.328	0.002	0.002	0.000	0.000	0.000	0.000
163	3	164	ALA	0	-0.023	-0.011	60.825	0.000	0.000	0.000	0.000	0.000	0.000
164	3	165	ALA	0	-0.008	0.004	55.676	0.000	0.000	0.000	0.000	0.000	0.000
165	3	166	ASP	-1	-0.858	-0.924	53.719	-0.045	-0.045	0.000	0.000	0.000	0.000
166	3	167	TYR	0	-0.095	-0.058	50.957	-0.002	-0.002	0.000	0.000	0.000	0.000
167	3	168	THR	0	-0.046	-0.036	55.002	0.003	0.003	0.000	0.000	0.000	0.000
168	3	169	TYR	0	-0.016	-0.013	52.335	-0.002	-0.002	0.000	0.000	0.000	0.000
169	3	170	THR	0	-0.048	-0.036	54.714	0.002	0.002	0.000	0.000	0.000	0.000
170	3	171	ALA	0	-0.038	-0.023	55.559	0.002	0.002	0.000	0.000	0.000	0.000
171	3	172	SER	0	0.002	-0.017	57.566	0.001	0.001	0.000	0.000	0.000	0.000
172	3	173	HIS	0	-0.045	-0.011	58.369	0.000	0.000	0.000	0.000	0.000	0.000
173	3	174	GLU	-1	-0.907	-0.957	60.209	-0.029	-0.029	0.000	0.000	0.000	0.000
174	3	175	ALA	0	-0.082	-0.048	61.805	0.001	0.001	0.000	0.000	0.000	0.000
175	3	176	GLU	-1	-0.904	-0.934	60.704	-0.034	-0.034	0.000	0.000	0.000	0.000
176	3	177	THR	0	-0.018	-0.008	64.822	0.000	0.000	0.000	0.000	0.000	0.000
177	3	178	THR	0	0.005	-0.001	68.549	0.000	0.000	0.000	0.000	0.000	0.000
178	3	179	CYS	0	-0.053	-0.013	66.281	-0.001	-0.001	0.000	0.000	0.000	0.000
179	3	180	VAL	0	0.032	-0.001	61.404	0.000	0.000	0.000	0.000	0.000	0.000
180	3	181	GLN	0	0.004	0.005	61.675	0.000	0.000	0.000	0.000	0.000	0.000
181	3	182	GLY	0	0.034	0.043	65.448	0.000	0.000	0.000	0.000	0.000	0.000
182	3	183	TRP	0	0.012	-0.033	68.990	-0.001	-0.001	0.000	0.000	0.000	0.000
183	3	184	VAL	0	0.011	0.021	70.417	0.000	0.000	0.000	0.000	0.000	0.000
184	3	185	CYS	0	-0.047	-0.013	73.011	0.000	0.000	0.000	0.000	0.000	0.000
185	3	186	VAL	0	-0.010	-0.011	75.952	0.000	0.000	0.000	0.000	0.000	0.000
186	3	187	TYR	0	-0.047	-0.050	78.649	0.000	0.000	0.000	0.000	0.000	0.000
187	3	188	GLN	0	-0.019	-0.029	82.418	-0.001	-0.001	0.000	0.000	0.000	0.000
188	3	189	ILE	0	-0.014	0.004	84.983	0.000	0.000	0.000	0.000	0.000	0.000
189	3	190	THR	0	-0.074	-0.051	87.865	0.001	0.001	0.000	0.000	0.000	0.000
190	3	191	HIS	0	-0.010	-0.007	89.306	-0.001	-0.001	0.000	0.000	0.000	0.000
191	3	192	GLY	0	0.012	0.011	91.647	0.001	0.001	0.000	0.000	0.000	0.000
192	3	193	LYS	1	0.833	0.889	93.697	0.020	0.020	0.000	0.000	0.000	0.000
193	3	194	ALA	0	0.043	0.025	89.489	0.000	0.000	0.000	0.000	0.000	0.000
194	3	195	ASP	-1	-0.871	-0.902	89.571	-0.021	-0.021	0.000	0.000	0.000	0.000
195	3	196	ALA	0	-0.050	-0.012	89.111	0.000	0.000	0.000	0.000	0.000	0.000
196	3	197	ASP	-1	-0.829	-0.938	86.826	-0.024	-0.024	0.000	0.000	0.000	0.000
197	3	198	ALA	0	-0.029	-0.015	81.824	0.000	0.000	0.000	0.000	0.000	0.000
198	3	199	LEU	0	0.004	-0.004	79.449	0.000	0.000	0.000	0.000	0.000	0.000
199	3	200	VAL	0	-0.005	-0.011	75.319	0.000	0.000	0.000	0.000	0.000	0.000
200	3	201	VAL	0	0.025	0.017	72.800	0.000	0.000	0.000	0.000	0.000	0.000
201	3	202	SER	0	-0.026	-0.013	69.727	-0.001	-0.001	0.000	0.000	0.000	0.000
202	3	203	ALA	0	0.020	-0.001	66.737	0.001	0.001	0.000	0.000	0.000	0.000
203	3	204	SER	0	-0.024	0.002	64.197	0.000	0.000	0.000	0.000	0.000	0.000
204	3	205	ALA	0	-0.008	-0.002	59.727	0.001	0.001	0.000	0.000	0.000	0.000
205	3	206	GLY	0	0.036	0.007	61.745	0.001	0.001	0.000	0.000	0.000	0.000
206	3	207	LYS	1	0.775	0.850	60.134	0.050	0.050	0.000	0.000	0.000	0.000
207	3	208	ASP	-1	-0.860	-0.913	57.753	-0.048	-0.048	0.000	0.000	0.000	0.000
208	3	209	PHE	0	-0.009	-0.006	57.457	0.000	0.000	0.000	0.000	0.000	0.000
209	3	210	GLU	-1	-0.849	-0.918	50.652	-0.064	-0.064	0.000	0.000	0.000	0.000
210	3	211	LEU	0	-0.010	-0.012	52.292	0.002	0.002	0.000	0.000	0.000	0.000
211	3	212	ARG	1	0.877	0.955	48.240	0.057	0.057	0.000	0.000	0.000	0.000
212	3	213	LEU	0	-0.016	-0.024	45.512	0.002	0.002	0.000	0.000	0.000	0.000
213	3	214	PRO	0	0.010	0.008	44.527	0.003	0.003	0.000	0.000	0.000	0.000
214	3	215	VAL	0	-0.045	-0.034	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
215	3	216	ASP	-1	-0.908	-0.962	46.928	-0.065	-0.065	0.000	0.000	0.000	0.000
216	3	217	ALA	0	-0.012	0.014	48.698	0.001	0.001	0.000	0.000	0.000	0.000
217	3	218	ARG	1	0.889	0.906	51.437	0.049	0.049	0.000	0.000	0.000	0.000
218	3	219	GLN	0	-0.041	-0.008	53.037	0.001	0.001	0.000	0.000	0.000	0.000
219	3	220	GLN	0	0.041	0.032	49.317	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(3:1:GLY)