FMO DATABASE

FMODB ID: LN6N9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1990839.611746
FMO2-HF: Nuclear repulsion	1916503.581205
FMO2-HF: Total energy	-74336.030542
FMO2-MP2: Total energy	-74550.224268

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.
-1.665	-0.515	0.007	-0.466	-0.69	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 : 0.013 / q_NPA : -0.010

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	-0.018	-0.005	3.462	-0.292	0.789	0.008	-0.449	-0.640	0.001
4	1	4	CYS	0	0.003	0.007	4.419	-0.862	-0.793	-0.001	-0.017	-0.050	0.000
5	1	5	ALA	0	-0.018	-0.005	7.069	0.327	0.327	0.000	0.000	0.000	0.000
6	1	6	GLU	-1	-0.966	-0.984	8.690	-0.352	-0.352	0.000	0.000	0.000	0.000
7	1	7	ALA	0	0.017	0.022	12.377	0.029	0.029	0.000	0.000	0.000	0.000
8	1	8	SER	0	-0.025	-0.024	14.758	0.045	0.045	0.000	0.000	0.000	0.000
9	1	9	ASP	-1	-0.927	-0.962	18.462	-0.242	-0.242	0.000	0.000	0.000	0.000
10	1	10	VAL	0	-0.013	-0.011	21.739	-0.011	-0.011	0.000	0.000	0.000	0.000
11	1	11	TYR	0	0.021	0.008	18.956	0.011	0.011	0.000	0.000	0.000	0.000
12	1	12	SER	0	-0.025	-0.011	23.945	0.001	0.001	0.000	0.000	0.000	0.000
13	1	13	PRO	0	0.061	0.029	26.119	-0.001	-0.001	0.000	0.000	0.000	0.000
14	1	14	CYS	0	-0.063	-0.033	27.280	0.017	0.017	0.000	0.000	0.000	0.000
15	1	15	MET	0	-0.005	0.005	28.738	0.016	0.016	0.000	0.000	0.000	0.000
16	1	16	ILE	0	-0.044	-0.004	26.926	-0.014	-0.014	0.000	0.000	0.000	0.000
17	1	17	ALA	0	0.020	0.017	28.655	0.013	0.013	0.000	0.000	0.000	0.000
18	1	18	SER	0	-0.032	-0.035	28.500	-0.015	-0.015	0.000	0.000	0.000	0.000
19	1	19	THR	0	-0.010	0.004	27.869	0.010	0.010	0.000	0.000	0.000	0.000
20	1	20	PRO	0	0.084	0.048	30.672	0.001	0.001	0.000	0.000	0.000	0.000
21	1	21	PRO	0	-0.026	0.000	33.024	-0.003	-0.003	0.000	0.000	0.000	0.000
22	1	22	ALA	0	0.010	0.022	34.102	0.003	0.003	0.000	0.000	0.000	0.000
23	1	23	PRO	0	-0.031	-0.037	35.378	0.002	0.002	0.000	0.000	0.000	0.000
24	1	24	PHE	0	0.013	-0.003	32.740	0.001	0.001	0.000	0.000	0.000	0.000
25	1	25	SER	0	-0.039	-0.031	32.121	-0.004	-0.004	0.000	0.000	0.000	0.000
26	1	26	ASP	-1	-0.853	-0.885	32.081	-0.065	-0.065	0.000	0.000	0.000	0.000
27	1	27	VAL	0	-0.029	-0.026	28.683	-0.006	-0.006	0.000	0.000	0.000	0.000
28	1	28	THR	0	0.006	0.000	29.785	0.003	0.003	0.000	0.000	0.000	0.000
29	1	29	ALA	0	0.017	-0.001	29.399	-0.011	-0.011	0.000	0.000	0.000	0.000
30	1	30	VAL	0	-0.014	0.009	29.092	0.008	0.008	0.000	0.000	0.000	0.000
31	1	31	THR	0	-0.027	-0.012	30.040	-0.011	-0.011	0.000	0.000	0.000	0.000
32	1	32	PHE	0	0.034	-0.004	27.319	0.005	0.005	0.000	0.000	0.000	0.000
33	1	33	ASP	-1	-0.726	-0.853	31.539	-0.104	-0.104	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.024	-0.051	27.002	0.001	0.001	0.000	0.000	0.000	0.000
35	1	35	ILE	0	-0.031	-0.006	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
36	1	36	ASN	0	-0.061	-0.039	34.045	0.005	0.005	0.000	0.000	0.000	0.000
37	1	37	GLY	0	-0.031	-0.006	34.364	0.003	0.003	0.000	0.000	0.000	0.000
38	1	38	LYS	1	0.902	0.947	35.093	0.093	0.093	0.000	0.000	0.000	0.000
39	1	39	ILE	0	0.016	0.005	32.278	-0.006	-0.006	0.000	0.000	0.000	0.000
40	1	40	THR	0	-0.051	-0.021	34.521	0.008	0.008	0.000	0.000	0.000	0.000
41	1	41	PRO	0	0.033	0.028	34.193	-0.005	-0.005	0.000	0.000	0.000	0.000
42	1	42	VAL	0	0.039	0.001	33.979	0.004	0.004	0.000	0.000	0.000	0.000
43	1	43	GLY	0	0.004	0.015	36.520	0.004	0.004	0.000	0.000	0.000	0.000
44	1	44	ASP	-1	-0.920	-0.942	35.800	-0.082	-0.082	0.000	0.000	0.000	0.000
45	1	45	ASP	-1	-0.873	-0.971	36.802	-0.078	-0.078	0.000	0.000	0.000	0.000
46	1	46	ASN	0	-0.106	-0.042	37.585	0.002	0.002	0.000	0.000	0.000	0.000
47	1	47	TRP	0	0.096	0.100	28.079	-0.008	-0.008	0.000	0.000	0.000	0.000
48	1	48	ASN	0	-0.068	-0.068	33.711	0.000	0.000	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.032	-0.029	33.072	-0.008	-0.008	0.000	0.000	0.000	0.000
50	1	50	HIS	0	0.019	0.015	32.838	0.007	0.007	0.000	0.000	0.000	0.000
51	1	51	ILE	0	0.021	0.013	32.861	-0.009	-0.009	0.000	0.000	0.000	0.000
52	1	52	TYR	0	0.003	0.033	29.702	0.009	0.009	0.000	0.000	0.000	0.000
53	1	53	ASN	0	-0.001	-0.020	34.132	0.000	0.000	0.000	0.000	0.000	0.000
54	1	54	PRO	0	0.018	0.026	30.697	0.005	0.005	0.000	0.000	0.000	0.000
55	1	55	PRO	0	0.027	-0.006	32.269	0.003	0.003	0.000	0.000	0.000	0.000
56	1	56	ILE	0	0.029	0.013	28.746	0.006	0.006	0.000	0.000	0.000	0.000
57	1	57	MET	0	0.083	0.050	32.489	0.000	0.000	0.000	0.000	0.000	0.000
58	1	58	ASN	0	0.004	0.005	33.959	0.005	0.005	0.000	0.000	0.000	0.000
59	1	59	VAL	0	-0.010	0.020	35.178	0.005	0.005	0.000	0.000	0.000	0.000
60	1	60	LEU	0	-0.028	-0.017	31.259	0.005	0.005	0.000	0.000	0.000	0.000
61	1	61	ARG	1	0.886	0.925	35.906	0.104	0.104	0.000	0.000	0.000	0.000
62	1	62	THR	0	-0.030	-0.010	38.876	0.005	0.005	0.000	0.000	0.000	0.000
63	1	63	ALA	0	-0.004	0.003	38.496	0.005	0.005	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.036	-0.008	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
65	1	65	TRP	0	-0.033	-0.011	40.928	-0.001	-0.001	0.000	0.000	0.000	0.000
66	1	66	LYS	1	0.867	0.919	35.353	0.092	0.092	0.000	0.000	0.000	0.000
67	1	67	SER	0	0.002	0.005	35.265	0.002	0.002	0.000	0.000	0.000	0.000
68	1	68	GLY	0	0.047	0.022	31.871	0.001	0.001	0.000	0.000	0.000	0.000
69	1	69	THR	0	0.007	-0.011	25.254	0.003	0.003	0.000	0.000	0.000	0.000
70	1	70	ILE	0	-0.069	-0.024	26.283	0.000	0.000	0.000	0.000	0.000	0.000
71	1	71	HIS	0	-0.058	-0.047	21.601	-0.023	-0.023	0.000	0.000	0.000	0.000
72	1	72	VAL	0	-0.002	-0.004	22.073	0.009	0.009	0.000	0.000	0.000	0.000
73	1	73	GLN	0	0.038	0.016	16.552	-0.068	-0.068	0.000	0.000	0.000	0.000
74	1	74	LEU	0	-0.040	-0.012	19.383	0.025	0.025	0.000	0.000	0.000	0.000
75	1	75	ASN	0	-0.008	-0.013	18.504	-0.081	-0.081	0.000	0.000	0.000	0.000
76	1	76	VAL	0	0.002	-0.001	18.692	0.040	0.040	0.000	0.000	0.000	0.000
77	1	77	ARG	1	0.842	0.921	19.240	0.209	0.209	0.000	0.000	0.000	0.000
78	1	78	GLY	0	0.002	-0.001	20.921	0.019	0.019	0.000	0.000	0.000	0.000
79	1	79	ALA	0	-0.001	0.015	22.328	0.002	0.002	0.000	0.000	0.000	0.000
80	1	80	GLY	0	-0.019	-0.016	22.955	-0.013	-0.013	0.000	0.000	0.000	0.000
81	1	81	VAL	0	-0.003	0.002	22.311	0.017	0.017	0.000	0.000	0.000	0.000
82	1	82	LYS	1	0.914	0.963	21.334	0.030	0.030	0.000	0.000	0.000	0.000
83	1	83	ARG	1	1.011	0.989	12.225	0.248	0.248	0.000	0.000	0.000	0.000
84	1	84	ALA	0	-0.074	-0.053	19.007	-0.003	-0.003	0.000	0.000	0.000	0.000
85	1	85	ASP	-1	-0.839	-0.904	20.672	-0.044	-0.044	0.000	0.000	0.000	0.000
86	1	86	TRP	0	-0.071	-0.024	18.729	-0.007	-0.007	0.000	0.000	0.000	0.000
87	1	87	ASP	-1	-0.898	-0.940	20.740	-0.092	-0.092	0.000	0.000	0.000	0.000
88	1	88	GLY	0	0.033	0.019	21.727	-0.002	-0.002	0.000	0.000	0.000	0.000
89	1	89	GLN	0	-0.016	-0.024	19.765	-0.009	-0.009	0.000	0.000	0.000	0.000
90	1	90	VAL	0	0.016	0.010	19.406	0.013	0.013	0.000	0.000	0.000	0.000
91	1	91	PHE	0	-0.021	-0.002	20.670	-0.015	-0.015	0.000	0.000	0.000	0.000
92	1	92	VAL	0	-0.003	-0.011	21.347	0.004	0.004	0.000	0.000	0.000	0.000
93	1	93	TYR	0	0.036	0.021	23.612	-0.003	-0.003	0.000	0.000	0.000	0.000
94	1	94	LEU	0	-0.020	0.013	25.022	0.002	0.002	0.000	0.000	0.000	0.000
95	1	95	ARG	1	0.822	0.882	27.310	0.105	0.105	0.000	0.000	0.000	0.000
96	1	96	GLN	0	0.033	0.009	30.884	0.004	0.004	0.000	0.000	0.000	0.000
97	1	97	SER	0	0.016	0.013	33.945	0.004	0.004	0.000	0.000	0.000	0.000
98	1	98	MET	0	0.024	0.022	32.731	-0.005	-0.005	0.000	0.000	0.000	0.000
99	1	99	ASN	0	-0.019	0.017	36.935	0.002	0.002	0.000	0.000	0.000	0.000
100	1	100	PRO	0	0.024	-0.003	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
101	1	101	GLU	-1	-0.904	-0.960	37.740	-0.058	-0.058	0.000	0.000	0.000	0.000
102	1	102	SER	0	-0.081	-0.020	35.735	0.000	0.000	0.000	0.000	0.000	0.000
103	1	103	TYR	0	0.015	0.007	32.439	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	ASP	-1	-0.842	-0.924	28.121	-0.118	-0.118	0.000	0.000	0.000	0.000
105	1	105	ALA	0	-0.023	-0.020	28.465	0.003	0.003	0.000	0.000	0.000	0.000
106	1	106	ARG	1	0.911	0.945	18.936	0.209	0.209	0.000	0.000	0.000	0.000
107	1	107	THR	0	0.015	0.015	22.859	0.006	0.006	0.000	0.000	0.000	0.000
108	1	108	PHE	0	-0.058	-0.023	17.874	-0.014	-0.014	0.000	0.000	0.000	0.000
109	1	109	VAL	0	0.029	0.019	18.183	0.019	0.019	0.000	0.000	0.000	0.000
110	1	110	ILE	0	0.000	0.014	14.396	-0.029	-0.029	0.000	0.000	0.000	0.000
111	1	111	SER	0	-0.034	-0.040	15.176	0.043	0.043	0.000	0.000	0.000	0.000
112	1	112	GLN	0	-0.021	-0.010	10.837	-0.067	-0.067	0.000	0.000	0.000	0.000
113	1	113	PRO	0	-0.033	-0.021	13.893	0.006	0.006	0.000	0.000	0.000	0.000
114	1	114	GLY	0	0.004	0.017	15.820	-0.039	-0.039	0.000	0.000	0.000	0.000
115	1	115	SER	0	-0.018	-0.020	16.200	0.025	0.025	0.000	0.000	0.000	0.000
116	1	116	ALA	0	-0.022	-0.005	14.274	-0.051	-0.051	0.000	0.000	0.000	0.000
117	1	117	MET	0	-0.007	0.005	13.819	0.028	0.028	0.000	0.000	0.000	0.000
118	1	118	LEU	0	-0.009	0.006	14.239	-0.060	-0.060	0.000	0.000	0.000	0.000
119	1	119	ASN	0	-0.017	-0.020	15.042	-0.004	-0.004	0.000	0.000	0.000	0.000
120	1	120	PHE	0	-0.034	-0.012	16.769	-0.007	-0.007	0.000	0.000	0.000	0.000
121	1	121	SER	0	0.017	0.014	19.410	0.003	0.003	0.000	0.000	0.000	0.000
122	1	122	PHE	0	-0.019	-0.019	22.458	0.002	0.002	0.000	0.000	0.000	0.000
123	1	123	ASP	-1	-0.906	-0.958	25.852	-0.136	-0.136	0.000	0.000	0.000	0.000
124	1	124	ILE	0	0.009	0.035	29.017	0.005	0.005	0.000	0.000	0.000	0.000
125	1	125	ILE	0	0.017	0.005	32.636	0.003	0.003	0.000	0.000	0.000	0.000
126	1	126	GLY	0	-0.003	0.001	35.073	0.001	0.001	0.000	0.000	0.000	0.000
127	1	127	PRO	0	-0.018	-0.023	38.682	0.002	0.002	0.000	0.000	0.000	0.000
128	1	128	ASN	0	-0.026	-0.004	42.173	0.005	0.005	0.000	0.000	0.000	0.000
129	1	129	SER	0	-0.009	-0.016	41.779	0.003	0.003	0.000	0.000	0.000	0.000
130	1	130	GLY	0	0.033	0.030	38.424	-0.001	-0.001	0.000	0.000	0.000	0.000
131	1	131	PHE	0	-0.065	-0.035	37.440	-0.005	-0.005	0.000	0.000	0.000	0.000
132	1	132	GLU	-1	-0.870	-0.956	36.213	-0.086	-0.086	0.000	0.000	0.000	0.000
133	1	133	PHE	0	-0.026	-0.009	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
134	1	134	ALA	0	-0.024	-0.035	37.756	0.002	0.002	0.000	0.000	0.000	0.000
135	1	135	GLU	-1	-0.883	-0.942	39.348	-0.078	-0.078	0.000	0.000	0.000	0.000
136	1	136	SER	0	-0.035	0.002	41.554	0.005	0.005	0.000	0.000	0.000	0.000
137	1	137	PRO	0	0.029	-0.013	44.646	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	TRP	0	0.004	0.003	46.111	0.002	0.002	0.000	0.000	0.000	0.000
139	1	139	ALA	0	-0.080	-0.020	44.180	0.001	0.001	0.000	0.000	0.000	0.000
140	1	140	ASN	0	-0.023	-0.021	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
141	1	141	GLN	0	0.017	0.016	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
142	1	142	THR	0	0.048	0.029	35.888	0.002	0.002	0.000	0.000	0.000	0.000
143	1	143	THR	0	0.003	0.018	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
144	1	144	TRP	0	0.055	0.006	29.045	-0.004	-0.004	0.000	0.000	0.000	0.000
145	1	145	TYR	0	-0.033	-0.023	31.608	-0.003	-0.003	0.000	0.000	0.000	0.000
146	1	146	LEU	0	-0.008	-0.017	24.293	-0.007	-0.007	0.000	0.000	0.000	0.000
147	1	147	GLU	-1	-0.908	-0.956	28.393	-0.111	-0.111	0.000	0.000	0.000	0.000
148	1	148	CYS	0	-0.077	-0.033	25.202	-0.018	-0.018	0.000	0.000	0.000	0.000
149	1	149	VAL	0	0.050	0.017	25.616	0.010	0.010	0.000	0.000	0.000	0.000
150	1	150	ALA	0	-0.027	-0.016	24.833	-0.016	-0.016	0.000	0.000	0.000	0.000
151	1	151	THR	0	0.027	-0.007	23.818	0.013	0.013	0.000	0.000	0.000	0.000
152	1	152	ASN	0	0.057	0.023	25.086	0.010	0.010	0.000	0.000	0.000	0.000
153	1	153	PRO	0	-0.026	0.009	26.278	-0.012	-0.012	0.000	0.000	0.000	0.000
154	1	154	ARG	1	0.815	0.870	28.374	0.094	0.094	0.000	0.000	0.000	0.000
155	1	155	GLN	0	0.005	0.007	23.110	-0.007	-0.007	0.000	0.000	0.000	0.000
156	1	156	ILE	0	-0.011	0.007	21.674	-0.018	-0.018	0.000	0.000	0.000	0.000
157	1	157	GLN	0	-0.024	-0.016	23.958	0.017	0.017	0.000	0.000	0.000	0.000
158	1	158	GLN	0	0.035	0.006	24.696	0.003	0.003	0.000	0.000	0.000	0.000
159	1	159	PHE	0	0.007	0.013	22.460	-0.023	-0.023	0.000	0.000	0.000	0.000
160	1	160	GLU	-1	-0.752	-0.873	23.142	-0.227	-0.227	0.000	0.000	0.000	0.000
161	1	161	VAL	0	0.012	0.009	23.336	-0.026	-0.026	0.000	0.000	0.000	0.000
162	1	162	ASN	0	-0.075	-0.037	22.126	0.024	0.024	0.000	0.000	0.000	0.000
163	1	163	MET	0	-0.002	-0.013	23.549	-0.009	-0.009	0.000	0.000	0.000	0.000
164	1	164	ARG	1	0.996	0.994	21.883	0.223	0.223	0.000	0.000	0.000	0.000
165	1	165	PHE	0	-0.019	0.003	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
166	1	166	ASP	-1	-0.785	-0.880	25.345	-0.165	-0.165	0.000	0.000	0.000	0.000
167	1	167	PRO	0	-0.016	-0.025	26.359	0.010	0.010	0.000	0.000	0.000	0.000
168	1	168	ASN	0	-0.032	-0.009	28.927	0.007	0.007	0.000	0.000	0.000	0.000
169	1	169	PHE	0	-0.030	-0.004	30.740	0.008	0.008	0.000	0.000	0.000	0.000
170	1	170	ARG	1	0.911	0.960	32.553	0.087	0.087	0.000	0.000	0.000	0.000
171	1	171	VAL	0	-0.006	-0.008	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
172	1	172	ALA	0	0.008	-0.001	38.824	0.003	0.003	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.012	0.016	42.601	0.000	0.000	0.000	0.000	0.000	0.000
174	1	174	ASN	0	0.013	-0.003	43.729	-0.005	-0.005	0.000	0.000	0.000	0.000
175	1	175	ILE	0	0.009	0.011	42.466	0.003	0.003	0.000	0.000	0.000	0.000
176	1	176	LEU	0	-0.049	-0.024	45.798	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	177	MET	0	0.010	0.021	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
178	1	178	PRO	0	-0.025	-0.005	45.609	0.002	0.002	0.000	0.000	0.000	0.000
179	1	179	PRO	0	0.009	-0.011	45.927	-0.002	-0.002	0.000	0.000	0.000	0.000
180	1	180	PHE	0	0.008	0.010	40.269	-0.001	-0.001	0.000	0.000	0.000	0.000
181	1	181	PRO	0	0.000	0.004	41.699	0.001	0.001	0.000	0.000	0.000	0.000
182	1	182	LEU	0	0.009	0.006	41.010	-0.004	-0.004	0.000	0.000	0.000	0.000
183	1	183	SER	0	-0.016	-0.036	36.277	0.001	0.001	0.000	0.000	0.000	0.000
184	1	184	THR	0	-0.033	-0.021	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
185	1	185	GLU	-1	-0.903	-0.954	28.141	-0.166	-0.166	0.000	0.000	0.000	0.000
186	1	186	THR	0	-0.055	-0.008	31.130	0.006	0.006	0.000	0.000	0.000	0.000
187	1	187	PRO	0	0.033	-0.001	30.822	-0.010	-0.010	0.000	0.000	0.000	0.000
188	1	188	PRO	0	0.003	0.007	26.911	0.001	0.001	0.000	0.000	0.000	0.000
189	1	189	LEU	0	-0.034	-0.009	28.573	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)