FMO DATABASE

FMODB ID: 98282

Calculation Name: 1NY7-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NY7

Chain ID: 1

ChEMBL ID:

UniProt ID: P03599

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1991036.084896
FMO2-HF: Nuclear repulsion	1916698.945292
FMO2-HF: Total energy	-74337.139604
FMO2-MP2: Total energy	-74551.214289

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(1:1:GLY)

Summations of interaction energy for fragment #1(1:1: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.
-1.735	-0.556	0.007	-0.483	-0.702	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.009

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	1	3	VAL	0	-0.030	-0.012	3.463	-0.364	0.745	0.008	-0.465	-0.651	0.001
4	1	4	CYS	0	0.011	0.010	4.419	-0.878	-0.808	-0.001	-0.018	-0.051	0.000
5	1	5	ALA	0	-0.025	-0.006	7.069	0.316	0.316	0.000	0.000	0.000	0.000
6	1	6	GLU	-1	-0.968	-0.986	8.690	-0.348	-0.348	0.000	0.000	0.000	0.000
7	1	7	ALA	0	0.017	0.023	12.377	0.027	0.027	0.000	0.000	0.000	0.000
8	1	8	SER	0	-0.012	-0.032	14.758	0.026	0.026	0.000	0.000	0.000	0.000
9	1	9	ASP	-1	-0.874	-0.909	18.462	-0.230	-0.230	0.000	0.000	0.000	0.000
10	1	10	VAL	0	0.004	0.000	21.739	-0.011	-0.011	0.000	0.000	0.000	0.000
11	1	11	TYR	0	0.030	0.014	19.112	0.011	0.011	0.000	0.000	0.000	0.000
12	1	12	SER	0	-0.024	-0.008	23.945	0.001	0.001	0.000	0.000	0.000	0.000
13	1	13	PRO	0	0.061	0.030	26.203	-0.001	-0.001	0.000	0.000	0.000	0.000
14	1	14	CYS	0	-0.079	-0.037	27.280	0.017	0.017	0.000	0.000	0.000	0.000
15	1	15	MET	0	0.007	0.010	28.741	0.015	0.015	0.000	0.000	0.000	0.000
16	1	16	ILE	0	-0.036	-0.002	27.213	-0.014	-0.014	0.000	0.000	0.000	0.000
17	1	17	ALA	0	0.016	0.014	28.649	0.013	0.013	0.000	0.000	0.000	0.000
18	1	18	SER	0	-0.021	-0.024	28.496	-0.015	-0.015	0.000	0.000	0.000	0.000
19	1	19	THR	0	0.008	0.006	27.895	0.010	0.010	0.000	0.000	0.000	0.000
20	1	20	PRO	0	0.080	0.045	30.671	0.001	0.001	0.000	0.000	0.000	0.000
21	1	21	PRO	0	-0.031	-0.004	33.029	-0.003	-0.003	0.000	0.000	0.000	0.000
22	1	22	ALA	0	0.001	0.021	34.043	0.003	0.003	0.000	0.000	0.000	0.000
23	1	23	PRO	0	-0.030	-0.038	35.389	0.001	0.001	0.000	0.000	0.000	0.000
24	1	24	PHE	0	0.024	0.003	33.144	0.001	0.001	0.000	0.000	0.000	0.000
25	1	25	SER	0	-0.041	-0.043	32.123	-0.003	-0.003	0.000	0.000	0.000	0.000
26	1	26	ASP	-1	-0.873	-0.895	32.080	-0.061	-0.061	0.000	0.000	0.000	0.000
27	1	27	VAL	0	-0.035	-0.027	28.658	-0.006	-0.006	0.000	0.000	0.000	0.000
28	1	28	THR	0	-0.016	-0.026	29.777	0.002	0.002	0.000	0.000	0.000	0.000
29	1	29	ALA	0	0.016	0.001	29.385	-0.010	-0.010	0.000	0.000	0.000	0.000
30	1	30	VAL	0	-0.021	0.005	29.149	0.008	0.008	0.000	0.000	0.000	0.000
31	1	31	THR	0	-0.001	-0.005	30.018	-0.011	-0.011	0.000	0.000	0.000	0.000
32	1	32	PHE	0	0.019	-0.007	27.524	0.005	0.005	0.000	0.000	0.000	0.000
33	1	33	ASP	-1	-0.709	-0.831	31.539	-0.100	-0.100	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.020	-0.048	26.707	0.001	0.001	0.000	0.000	0.000	0.000
35	1	35	ILE	0	-0.030	-0.009	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
36	1	36	ASN	0	-0.069	-0.048	34.045	0.004	0.004	0.000	0.000	0.000	0.000
37	1	37	GLY	0	-0.033	-0.008	34.365	0.003	0.003	0.000	0.000	0.000	0.000
38	1	38	LYS	1	0.873	0.923	35.094	0.090	0.090	0.000	0.000	0.000	0.000
39	1	39	ILE	0	-0.003	0.002	32.537	-0.006	-0.006	0.000	0.000	0.000	0.000
40	1	40	THR	0	-0.040	-0.019	34.488	0.007	0.007	0.000	0.000	0.000	0.000
41	1	41	PRO	0	0.032	0.025	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
42	1	42	VAL	0	0.025	0.002	33.950	0.004	0.004	0.000	0.000	0.000	0.000
43	1	43	GLY	0	0.010	0.017	36.502	0.004	0.004	0.000	0.000	0.000	0.000
44	1	44	ASP	-1	-0.885	-0.903	35.414	-0.078	-0.078	0.000	0.000	0.000	0.000
45	1	45	ASP	-1	-0.888	-0.978	36.794	-0.075	-0.075	0.000	0.000	0.000	0.000
46	1	46	ASN	0	-0.101	-0.043	37.583	0.003	0.003	0.000	0.000	0.000	0.000
47	1	47	TRP	0	0.091	0.091	27.901	-0.008	-0.008	0.000	0.000	0.000	0.000
48	1	48	ASN	0	-0.068	-0.064	33.725	0.000	0.000	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.011	-0.019	33.070	-0.007	-0.007	0.000	0.000	0.000	0.000
50	1	50	HIS	0	-0.021	-0.010	32.969	0.007	0.007	0.000	0.000	0.000	0.000
51	1	51	ILE	0	0.030	0.019	32.861	-0.008	-0.008	0.000	0.000	0.000	0.000
52	1	52	TYR	0	0.000	0.028	29.566	0.010	0.010	0.000	0.000	0.000	0.000
53	1	53	ASN	0	0.023	-0.003	34.132	-0.001	-0.001	0.000	0.000	0.000	0.000
54	1	54	PRO	0	0.030	0.035	30.600	0.005	0.005	0.000	0.000	0.000	0.000
55	1	55	PRO	0	0.013	-0.015	32.460	0.003	0.003	0.000	0.000	0.000	0.000
56	1	56	ILE	0	0.023	0.018	28.566	0.006	0.006	0.000	0.000	0.000	0.000
57	1	57	MET	0	0.076	0.040	32.489	0.001	0.001	0.000	0.000	0.000	0.000
58	1	58	ASN	0	-0.012	-0.006	33.959	0.006	0.006	0.000	0.000	0.000	0.000
59	1	59	VAL	0	-0.006	0.021	35.177	0.005	0.005	0.000	0.000	0.000	0.000
60	1	60	LEU	0	-0.022	-0.011	31.202	0.005	0.005	0.000	0.000	0.000	0.000
61	1	61	ARG	1	0.886	0.922	35.906	0.101	0.101	0.000	0.000	0.000	0.000
62	1	62	THR	0	-0.034	-0.014	38.876	0.005	0.005	0.000	0.000	0.000	0.000
63	1	63	ALA	0	0.006	0.010	38.458	0.004	0.004	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.042	-0.011	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
65	1	65	TRP	0	-0.024	-0.012	40.934	-0.001	-0.001	0.000	0.000	0.000	0.000
66	1	66	LYS	1	0.864	0.917	35.473	0.089	0.089	0.000	0.000	0.000	0.000
67	1	67	SER	0	-0.001	0.002	35.278	0.002	0.002	0.000	0.000	0.000	0.000
68	1	68	GLY	0	0.047	0.025	31.869	0.001	0.001	0.000	0.000	0.000	0.000
69	1	69	THR	0	-0.034	-0.048	25.260	0.003	0.003	0.000	0.000	0.000	0.000
70	1	70	ILE	0	-0.051	-0.019	26.347	0.000	0.000	0.000	0.000	0.000	0.000
71	1	71	HIS	0	-0.057	-0.055	21.627	-0.025	-0.025	0.000	0.000	0.000	0.000
72	1	72	VAL	0	-0.008	-0.013	22.076	0.009	0.009	0.000	0.000	0.000	0.000
73	1	73	GLN	0	-0.002	-0.011	17.167	-0.040	-0.040	0.000	0.000	0.000	0.000
74	1	74	LEU	0	-0.043	-0.010	19.396	0.024	0.024	0.000	0.000	0.000	0.000
75	1	75	ASN	0	0.002	0.000	18.695	-0.080	-0.080	0.000	0.000	0.000	0.000
76	1	76	VAL	0	0.013	0.004	18.780	0.037	0.037	0.000	0.000	0.000	0.000
77	1	77	ARG	1	0.827	0.885	19.244	0.199	0.199	0.000	0.000	0.000	0.000
78	1	78	GLY	0	-0.002	0.000	20.936	0.018	0.018	0.000	0.000	0.000	0.000
79	1	79	ALA	0	-0.005	0.012	22.341	0.002	0.002	0.000	0.000	0.000	0.000
80	1	80	GLY	0	-0.013	-0.015	22.977	-0.012	-0.012	0.000	0.000	0.000	0.000
81	1	81	VAL	0	-0.021	-0.009	22.416	0.016	0.016	0.000	0.000	0.000	0.000
82	1	82	LYS	1	0.839	0.903	21.364	0.026	0.026	0.000	0.000	0.000	0.000
83	1	83	ARG	1	1.015	0.990	12.221	0.243	0.243	0.000	0.000	0.000	0.000
84	1	84	ALA	0	-0.060	-0.040	19.036	-0.004	-0.004	0.000	0.000	0.000	0.000
85	1	85	ASP	-1	-0.788	-0.865	20.700	-0.034	-0.034	0.000	0.000	0.000	0.000
86	1	86	TRP	0	-0.032	-0.006	18.678	-0.006	-0.006	0.000	0.000	0.000	0.000
87	1	87	ASP	-1	-0.897	-0.929	20.751	-0.084	-0.084	0.000	0.000	0.000	0.000
88	1	88	GLY	0	0.044	0.023	21.714	-0.001	-0.001	0.000	0.000	0.000	0.000
89	1	89	GLN	0	-0.022	-0.022	19.905	-0.009	-0.009	0.000	0.000	0.000	0.000
90	1	90	VAL	0	0.003	0.007	19.158	0.012	0.012	0.000	0.000	0.000	0.000
91	1	91	PHE	0	-0.006	0.007	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
92	1	92	VAL	0	-0.013	-0.020	21.332	0.004	0.004	0.000	0.000	0.000	0.000
93	1	93	TYR	0	0.031	0.019	23.581	-0.005	-0.005	0.000	0.000	0.000	0.000
94	1	94	LEU	0	-0.021	0.015	24.998	0.002	0.002	0.000	0.000	0.000	0.000
95	1	95	ARG	1	0.848	0.897	27.310	0.102	0.102	0.000	0.000	0.000	0.000
96	1	96	GLN	0	0.037	0.012	30.884	0.002	0.002	0.000	0.000	0.000	0.000
97	1	97	SER	0	0.030	0.017	33.945	0.004	0.004	0.000	0.000	0.000	0.000
98	1	98	MET	0	0.017	0.014	32.966	-0.006	-0.006	0.000	0.000	0.000	0.000
99	1	99	ASN	0	-0.025	0.013	36.898	0.002	0.002	0.000	0.000	0.000	0.000
100	1	100	PRO	0	0.027	0.006	37.412	-0.004	-0.004	0.000	0.000	0.000	0.000
101	1	101	GLU	-1	-0.902	-0.963	37.698	-0.058	-0.058	0.000	0.000	0.000	0.000
102	1	102	SER	0	-0.083	-0.022	35.891	0.000	0.000	0.000	0.000	0.000	0.000
103	1	103	TYR	0	0.023	0.007	32.439	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	ASP	-1	-0.863	-0.927	28.157	-0.113	-0.113	0.000	0.000	0.000	0.000
105	1	105	ALA	0	-0.023	-0.016	28.514	0.003	0.003	0.000	0.000	0.000	0.000
106	1	106	ARG	1	0.921	0.949	18.592	0.214	0.214	0.000	0.000	0.000	0.000
107	1	107	THR	0	0.014	0.018	23.004	0.007	0.007	0.000	0.000	0.000	0.000
108	1	108	PHE	0	-0.058	-0.031	18.000	-0.014	-0.014	0.000	0.000	0.000	0.000
109	1	109	VAL	0	0.043	0.026	18.344	0.020	0.020	0.000	0.000	0.000	0.000
110	1	110	ILE	0	-0.004	0.007	14.480	-0.030	-0.030	0.000	0.000	0.000	0.000
111	1	111	SER	0	-0.042	-0.045	15.159	0.043	0.043	0.000	0.000	0.000	0.000
112	1	112	GLN	0	-0.043	-0.028	11.424	-0.066	-0.066	0.000	0.000	0.000	0.000
113	1	113	PRO	0	-0.034	-0.022	14.092	0.002	0.002	0.000	0.000	0.000	0.000
114	1	114	GLY	0	-0.002	0.017	15.838	-0.036	-0.036	0.000	0.000	0.000	0.000
115	1	115	SER	0	0.000	-0.010	16.455	0.021	0.021	0.000	0.000	0.000	0.000
116	1	116	ALA	0	-0.008	0.007	14.255	-0.053	-0.053	0.000	0.000	0.000	0.000
117	1	117	MET	0	-0.017	-0.002	13.840	0.030	0.030	0.000	0.000	0.000	0.000
118	1	118	LEU	0	-0.003	0.011	14.239	-0.060	-0.060	0.000	0.000	0.000	0.000
119	1	119	ASN	0	-0.009	-0.020	15.083	-0.001	-0.001	0.000	0.000	0.000	0.000
120	1	120	PHE	0	-0.025	-0.008	16.769	-0.008	-0.008	0.000	0.000	0.000	0.000
121	1	121	SER	0	0.027	0.017	19.410	0.000	0.000	0.000	0.000	0.000	0.000
122	1	122	PHE	0	-0.022	-0.016	22.458	0.002	0.002	0.000	0.000	0.000	0.000
123	1	123	ASP	-1	-0.848	-0.908	25.852	-0.144	-0.144	0.000	0.000	0.000	0.000
124	1	124	ILE	0	-0.011	0.023	29.017	0.005	0.005	0.000	0.000	0.000	0.000
125	1	125	ILE	0	0.001	-0.004	32.636	0.003	0.003	0.000	0.000	0.000	0.000
126	1	126	GLY	0	-0.003	0.004	35.073	0.001	0.001	0.000	0.000	0.000	0.000
127	1	127	PRO	0	-0.017	-0.017	38.682	0.002	0.002	0.000	0.000	0.000	0.000
128	1	128	ASN	0	-0.040	-0.008	42.173	0.005	0.005	0.000	0.000	0.000	0.000
129	1	129	SER	0	-0.005	-0.018	41.775	0.003	0.003	0.000	0.000	0.000	0.000
130	1	130	GLY	0	0.047	0.030	38.423	-0.001	-0.001	0.000	0.000	0.000	0.000
131	1	131	PHE	0	-0.066	-0.028	37.440	-0.005	-0.005	0.000	0.000	0.000	0.000
132	1	132	GLU	-1	-0.810	-0.924	36.325	-0.082	-0.082	0.000	0.000	0.000	0.000
133	1	133	PHE	0	-0.049	-0.017	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
134	1	134	ALA	0	-0.020	-0.032	37.762	0.002	0.002	0.000	0.000	0.000	0.000
135	1	135	GLU	-1	-0.842	-0.903	39.191	-0.078	-0.078	0.000	0.000	0.000	0.000
136	1	136	SER	0	-0.028	0.004	41.554	0.004	0.004	0.000	0.000	0.000	0.000
137	1	137	PRO	0	0.040	-0.012	44.646	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	TRP	0	-0.013	-0.005	45.997	0.002	0.002	0.000	0.000	0.000	0.000
139	1	139	ALA	0	-0.074	-0.013	44.103	0.001	0.001	0.000	0.000	0.000	0.000
140	1	140	ASN	0	-0.035	-0.032	44.414	0.000	0.000	0.000	0.000	0.000	0.000
141	1	141	GLN	0	0.027	0.024	40.882	-0.004	-0.004	0.000	0.000	0.000	0.000
142	1	142	THR	0	0.017	0.013	35.828	0.003	0.003	0.000	0.000	0.000	0.000
143	1	143	THR	0	-0.010	0.005	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
144	1	144	TRP	0	0.022	-0.003	28.503	-0.005	-0.005	0.000	0.000	0.000	0.000
145	1	145	TYR	0	-0.036	-0.048	31.608	-0.003	-0.003	0.000	0.000	0.000	0.000
146	1	146	LEU	0	-0.037	-0.023	24.323	-0.007	-0.007	0.000	0.000	0.000	0.000
147	1	147	GLU	-1	-0.889	-0.948	28.393	-0.106	-0.106	0.000	0.000	0.000	0.000
148	1	148	CYS	0	-0.060	-0.027	25.253	-0.018	-0.018	0.000	0.000	0.000	0.000
149	1	149	VAL	0	0.043	0.008	25.587	0.010	0.010	0.000	0.000	0.000	0.000
150	1	150	ALA	0	-0.025	-0.013	24.816	-0.016	-0.016	0.000	0.000	0.000	0.000
151	1	151	THR	0	0.014	-0.012	23.935	0.013	0.013	0.000	0.000	0.000	0.000
152	1	152	ASN	0	0.047	-0.004	25.192	0.010	0.010	0.000	0.000	0.000	0.000
153	1	153	PRO	0	-0.017	0.010	26.281	-0.011	-0.011	0.000	0.000	0.000	0.000
154	1	154	ARG	1	0.825	0.895	28.427	0.089	0.089	0.000	0.000	0.000	0.000
155	1	155	GLN	0	0.023	0.021	22.987	-0.012	-0.012	0.000	0.000	0.000	0.000
156	1	156	ILE	0	-0.019	0.004	21.705	-0.017	-0.017	0.000	0.000	0.000	0.000
157	1	157	GLN	0	-0.029	-0.019	23.962	0.016	0.016	0.000	0.000	0.000	0.000
158	1	158	GLN	0	0.028	0.012	24.703	0.001	0.001	0.000	0.000	0.000	0.000
159	1	159	PHE	0	0.028	0.017	22.181	-0.022	-0.022	0.000	0.000	0.000	0.000
160	1	160	GLU	-1	-0.731	-0.838	23.207	-0.217	-0.217	0.000	0.000	0.000	0.000
161	1	161	VAL	0	0.008	0.011	23.336	-0.025	-0.025	0.000	0.000	0.000	0.000
162	1	162	ASN	0	-0.048	-0.032	22.142	0.027	0.027	0.000	0.000	0.000	0.000
163	1	163	MET	0	-0.013	-0.009	23.549	-0.010	-0.010	0.000	0.000	0.000	0.000
164	1	164	ARG	1	0.897	0.934	22.571	0.216	0.216	0.000	0.000	0.000	0.000
165	1	165	PHE	0	-0.022	-0.006	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
166	1	166	ASP	-1	-0.784	-0.875	25.246	-0.165	-0.165	0.000	0.000	0.000	0.000
167	1	167	PRO	0	-0.007	-0.021	26.331	0.010	0.010	0.000	0.000	0.000	0.000
168	1	168	ASN	0	-0.045	-0.007	28.635	0.010	0.010	0.000	0.000	0.000	0.000
169	1	169	PHE	0	-0.002	0.005	30.779	0.008	0.008	0.000	0.000	0.000	0.000
170	1	170	ARG	1	0.881	0.939	32.553	0.086	0.086	0.000	0.000	0.000	0.000
171	1	171	VAL	0	-0.010	-0.011	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
172	1	172	ALA	0	0.004	0.000	38.824	0.003	0.003	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.011	0.014	42.601	0.000	0.000	0.000	0.000	0.000	0.000
174	1	174	ASN	0	0.004	-0.008	43.729	-0.005	-0.005	0.000	0.000	0.000	0.000
175	1	175	ILE	0	-0.003	0.008	42.153	0.003	0.003	0.000	0.000	0.000	0.000
176	1	176	LEU	0	-0.043	-0.022	45.798	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	177	MET	0	0.011	0.022	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
178	1	178	PRO	0	-0.014	0.000	45.302	0.002	0.002	0.000	0.000	0.000	0.000
179	1	179	PRO	0	0.002	-0.017	45.927	-0.002	-0.002	0.000	0.000	0.000	0.000
180	1	180	PHE	0	0.018	0.016	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
181	1	181	PRO	0	-0.003	0.001	41.880	0.001	0.001	0.000	0.000	0.000	0.000
182	1	182	LEU	0	-0.007	-0.001	41.034	-0.004	-0.004	0.000	0.000	0.000	0.000
183	1	183	SER	0	-0.010	-0.029	36.555	0.002	0.002	0.000	0.000	0.000	0.000
184	1	184	THR	0	-0.034	-0.018	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
185	1	185	GLU	-1	-0.890	-0.952	28.509	-0.159	-0.159	0.000	0.000	0.000	0.000
186	1	186	THR	0	0.005	0.012	31.096	0.007	0.007	0.000	0.000	0.000	0.000
187	1	187	PRO	0	-0.020	-0.015	30.822	-0.010	-0.010	0.000	0.000	0.000	0.000
188	1	188	PRO	0	0.001	0.001	26.819	0.002	0.002	0.000	0.000	0.000	0.000
189	1	189	LEU	0	-0.033	-0.007	28.490	0.001	0.001	0.000	0.000	0.000	0.000

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