FMO DATABASE

FMODB ID: G5NZ1

Calculation Name: 1TD5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TD5

Chain ID: B

ChEMBL ID:

UniProt ID: P16528

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1881480.065702
FMO2-HF: Nuclear repulsion	1811103.34546
FMO2-HF: Total energy	-70376.720241
FMO2-MP2: Total energy	-70577.027853

3D Structure Molmil

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(B:1:GLY)

Summations of interaction energy for fragment #1(B: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.
-0.49	1.578	0.138	-0.851	-1.355	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.016

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	B	3	MET	0	-0.009	0.016	3.652	0.501	1.371	0.009	-0.349	-0.530	0.000
4	B	4	SER	0	0.003	0.015	2.969	1.645	2.679	0.121	-0.467	-0.688	0.002
5	B	5	ARG	1	1.028	0.985	3.805	-1.378	-1.214	0.008	-0.035	-0.137	0.000
6	B	6	ASN	0	-0.023	-0.024	6.351	-0.135	-0.135	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.058	0.031	7.037	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.002	0.003	8.039	0.009	0.009	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.032	-0.013	10.192	-0.055	-0.055	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.026	-0.010	11.374	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.025	0.006	12.201	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.002	0.003	14.332	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	13	PRO	0	-0.029	-0.025	15.961	0.002	0.002	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.020	0.029	17.298	0.000	0.000	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.009	0.003	14.539	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.897	0.946	18.791	-0.071	-0.071	0.000	0.000	0.000	0.000
17	B	17	ASN	0	0.033	0.032	21.618	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.005	0.020	20.217	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.052	-0.004	22.490	0.004	0.004	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.958	-0.996	24.210	0.044	0.044	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.942	-0.974	26.705	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	SER	0	-0.029	-0.034	25.295	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.011	0.008	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.767	-0.872	26.025	0.075	0.075	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.071	-0.050	21.164	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.028	0.036	17.982	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	27	ASN	0	-0.080	-0.044	16.146	0.010	0.010	0.000	0.000	0.000	0.000
28	B	28	MET	0	0.043	0.042	10.828	-0.082	-0.082	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.003	-0.010	11.588	0.097	0.097	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.013	0.000	6.293	-0.113	-0.113	0.000	0.000	0.000	0.000
31	B	31	LEU	0	0.020	-0.004	9.118	0.064	0.064	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.815	-0.905	8.805	0.554	0.554	0.000	0.000	0.000	0.000
33	B	33	GLN	0	0.035	-0.011	8.791	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.093	-0.030	10.277	-0.061	-0.061	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.961	-0.981	12.599	0.258	0.258	0.000	0.000	0.000	0.000
36	B	36	HIS	0	-0.062	-0.029	13.752	-0.029	-0.029	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.911	-0.986	13.725	0.189	0.189	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.007	0.004	12.849	0.040	0.040	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.011	-0.007	10.417	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.035	-0.005	11.216	0.038	0.038	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.031	-0.027	7.642	0.092	0.092	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.829	-0.924	10.924	0.494	0.494	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.009	-0.025	13.389	-0.062	-0.062	0.000	0.000	0.000	0.000
44	B	44	VAL	0	0.015	0.030	17.087	0.008	0.008	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.025	0.021	20.200	-0.032	-0.032	0.000	0.000	0.000	0.000
46	B	46	CYS	0	-0.010	0.034	23.331	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.050	-0.030	26.623	0.007	0.007	0.000	0.000	0.000	0.000
48	B	48	HIS	0	-0.045	0.018	29.843	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.034	0.011	30.936	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.013	0.014	32.229	0.006	0.006	0.000	0.000	0.000	0.000
51	B	51	ARG	1	0.850	0.891	26.220	-0.131	-0.131	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.084	0.062	20.508	0.000	0.000	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.027	-0.028	22.719	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.010	0.025	19.305	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.012	-0.006	18.820	0.009	0.009	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.035	0.004	12.938	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.009	0.002	12.757	0.007	0.007	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.042	-0.013	13.789	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.893	0.958	14.561	-0.307	-0.307	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.002	0.002	16.010	-0.035	-0.035	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.027	0.024	17.598	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	MET	0	-0.005	0.000	15.959	0.004	0.004	0.000	0.000	0.000	0.000
63	B	63	HIS	0	-0.055	-0.040	19.483	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.039	0.022	22.581	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.018	0.030	19.331	0.002	0.002	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.075	0.023	21.073	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.044	0.021	15.290	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.019	-0.003	16.970	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.810	0.866	18.095	-0.052	-0.052	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.032	-0.008	17.454	-0.019	-0.019	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.055	0.004	11.240	-0.018	-0.018	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.009	-0.004	16.445	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.035	0.005	19.434	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.023	-0.009	16.729	-0.020	-0.020	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.056	0.002	16.633	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.008	-0.016	20.068	0.010	0.010	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.873	-0.970	23.386	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.927	-0.960	25.401	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	79	GLN	0	-0.009	-0.028	19.234	0.012	0.012	0.000	0.000	0.000	0.000
80	B	80	VAL	0	0.058	0.050	21.636	0.012	0.012	0.000	0.000	0.000	0.000
81	B	81	THR	0	-0.001	-0.012	23.060	0.012	0.012	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.910	0.964	22.079	0.039	0.039	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.012	0.018	17.351	0.007	0.007	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.008	0.002	21.622	0.012	0.012	0.000	0.000	0.000	0.000
85	B	85	HIS	0	-0.026	-0.008	24.428	0.007	0.007	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.905	0.963	19.872	-0.049	-0.049	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.909	0.944	18.521	-0.124	-0.124	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.024	0.014	22.612	0.004	0.004	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.001	-0.001	25.155	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	HIS	0	0.000	0.008	26.966	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	91	ALA	0	0.036	0.015	28.367	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	TYR	0	-0.036	-0.022	23.650	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.014	-0.036	29.596	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.020	-0.016	32.464	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.062	0.038	32.316	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	96	THR	0	-0.081	-0.040	27.885	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.024	0.019	27.641	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	98	VAL	0	0.043	0.008	29.124	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	SER	0	0.000	0.014	31.355	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	100	PRO	0	0.021	-0.010	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.006	0.011	30.008	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	HIS	0	0.059	0.016	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.028	0.027	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.916	0.939	27.328	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.948	-0.958	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.791	-0.899	26.809	0.009	0.009	0.000	0.000	0.000	0.000
107	B	107	LEU	0	-0.045	-0.020	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.026	-0.004	25.519	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	109	GLN	0	-0.011	-0.021	28.135	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.039	-0.024	22.672	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.879	0.925	23.227	0.046	0.046	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.867	0.941	25.215	0.031	0.031	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.875	0.952	26.728	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.039	0.026	24.265	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	TYR	0	0.008	0.007	22.268	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	116	SER	0	-0.065	-0.059	20.757	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	PHE	0	0.019	-0.028	23.344	0.002	0.002	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.864	-0.909	24.271	0.074	0.074	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.831	-0.926	26.081	0.041	0.041	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.795	-0.879	29.099	0.050	0.050	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.826	-0.871	27.067	0.041	0.041	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.027	-0.005	22.642	0.017	0.017	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.001	-0.020	26.530	0.007	0.007	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.028	0.015	29.036	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.039	-0.026	31.924	0.005	0.005	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.092	-0.019	24.748	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.777	0.863	27.681	-0.039	-0.039	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.043	-0.014	21.590	0.009	0.009	0.000	0.000	0.000	0.000
129	B	129	LEU	0	0.006	0.016	23.210	-0.011	-0.011	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.001	-0.011	18.346	0.013	0.013	0.000	0.000	0.000	0.000
131	B	131	ALA	0	0.028	0.019	18.282	-0.011	-0.011	0.000	0.000	0.000	0.000
132	B	132	CYS	0	-0.069	-0.021	14.556	0.017	0.017	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.019	0.002	11.215	0.009	0.009	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.024	-0.030	12.346	-0.025	-0.025	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.768	-0.869	9.947	-0.750	-0.750	0.000	0.000	0.000	0.000
136	B	136	GLU	-1	-0.851	-0.931	11.092	-0.823	-0.823	0.000	0.000	0.000	0.000
137	B	137	HIS	0	-0.047	-0.024	11.777	0.125	0.125	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.829	0.909	15.009	0.292	0.292	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.910	-0.946	12.617	-0.270	-0.270	0.000	0.000	0.000	0.000
140	B	140	PRO	0	-0.070	-0.021	12.315	-0.073	-0.073	0.000	0.000	0.000	0.000
141	B	141	PHE	0	0.028	0.001	6.788	-0.062	-0.062	0.000	0.000	0.000	0.000
142	B	142	ALA	0	-0.014	-0.025	7.889	0.071	0.071	0.000	0.000	0.000	0.000
143	B	143	ALA	0	-0.021	-0.007	10.209	-0.029	-0.029	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.034	0.025	13.685	0.062	0.062	0.000	0.000	0.000	0.000
145	B	145	SER	0	-0.011	-0.027	16.025	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.043	0.040	19.162	0.015	0.015	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.006	-0.015	21.529	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.009	0.001	24.172	0.007	0.007	0.000	0.000	0.000	0.000
149	B	149	PRO	0	0.012	-0.005	27.608	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.104	0.029	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.067	-0.021	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.646	0.770	29.674	-0.070	-0.070	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.010	0.020	27.506	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	154	THR	0	-0.007	-0.046	31.809	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.822	-0.905	34.189	0.022	0.022	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.906	-0.917	35.373	0.016	0.016	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.950	0.974	32.267	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.001	0.028	29.530	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.018	-0.023	29.839	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLU	-1	-0.917	-0.945	30.102	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	161	PHE	0	0.044	-0.013	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	-0.015	-0.011	26.032	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.023	-0.015	25.375	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.002	0.035	25.643	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.014	0.013	20.252	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.046	0.001	20.788	-0.016	-0.016	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.854	0.935	21.506	0.015	0.015	0.000	0.000	0.000	0.000
168	B	168	ALA	0	0.064	0.030	19.525	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.024	0.003	16.932	-0.017	-0.017	0.000	0.000	0.000	0.000
170	B	170	LYS	1	0.928	0.971	16.917	0.055	0.055	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.905	-0.967	18.538	-0.099	-0.099	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.005	0.010	12.695	-0.023	-0.023	0.000	0.000	0.000	0.000
173	B	173	THR	0	-0.010	-0.013	13.963	-0.074	-0.074	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.060	-0.040	14.809	-0.059	-0.059	0.000	0.000	0.000	0.000
175	B	175	ALA	0	0.002	0.012	14.367	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	176	TYR	0	-0.080	-0.046	7.657	-0.103	-0.103	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.003	-0.003	12.321	-0.054	-0.054	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.044	-0.010	15.019	0.015	0.015	0.000	0.000	0.000	0.000
179	B	179	MET	0	-0.080	-0.027	7.742	0.054	0.054	0.000	0.000	0.000	0.000

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