FMO DATABASE

FMODB ID: 2JZ1R

Calculation Name: 1M3S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M3S

Chain ID: A

ChEMBL ID:

UniProt ID: P42404

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	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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1834444.169701
FMO2-HF: Nuclear repulsion	1763261.567594
FMO2-HF: Total energy	-71182.602107
FMO2-MP2: Total energy	-71386.86992

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
0.185	1.908	-0.014	-0.931	-0.78	-0.001

Interaction energy analysis for fragmet #1(A:0: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 : -0.006

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	2	LYS	1	0.921	0.956	3.901	1.828	3.294	-0.018	-0.839	-0.610	-0.001
4	A	3	THR	0	0.036	0.012	7.421	0.218	0.218	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.010	-0.006	9.396	0.048	0.048	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.841	-0.918	7.822	-1.774	-1.774	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.066	0.028	3.864	-0.554	-0.297	0.004	-0.092	-0.170	0.000
8	A	7	VAL	0	-0.034	-0.009	9.364	0.081	0.081	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.003	0.011	11.805	0.032	0.032	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.913	-0.964	9.321	0.234	0.234	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.019	-0.005	11.466	0.030	0.030	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.004	0.007	14.223	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	12	ASN	0	0.013	-0.002	13.008	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.760	-0.846	13.019	0.493	0.493	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.023	-0.026	16.366	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.035	0.003	19.016	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	16	ASN	0	0.000	-0.018	18.569	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.012	-0.006	20.134	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.028	-0.001	21.855	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.013	0.007	24.099	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.076	-0.037	22.345	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.056	-0.025	26.992	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.053	-0.019	29.674	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.045	0.001	33.364	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.902	-0.933	35.613	0.025	0.025	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.937	-0.985	36.144	0.045	0.045	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.002	-0.020	34.581	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.890	-0.948	36.546	0.024	0.024	0.000	0.000	0.000	0.000
29	A	28	GLN	0	0.001	0.008	39.536	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.026	-0.013	36.063	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.013	-0.010	39.370	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.907	-0.954	40.844	0.023	0.023	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.020	-0.001	42.798	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.037	-0.022	38.760	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.074	-0.045	43.398	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.074	-0.023	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.001	0.012	46.007	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.034	-0.005	47.801	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.080	-0.060	46.463	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.004	0.009	40.542	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.038	-0.017	41.242	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.003	-0.003	35.544	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.010	-0.013	35.861	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.051	0.024	31.891	0.003	0.003	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.005	-0.002	30.778	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.022	0.003	27.523	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.942	0.939	19.055	-0.254	-0.254	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.048	0.028	25.752	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.016	0.005	27.782	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.016	-0.010	25.632	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.002	0.013	23.754	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.020	0.008	28.740	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.865	0.932	31.969	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.028	-0.008	29.178	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.060	0.025	31.671	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.005	-0.012	33.715	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.009	0.001	33.376	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.947	0.976	32.143	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.011	-0.003	36.507	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.022	0.026	39.359	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.029	-0.007	36.009	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	MET	0	0.007	0.022	39.512	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.017	-0.010	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.044	-0.028	41.791	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.003	0.014	44.416	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.002	-0.002	40.408	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.015	0.005	41.617	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.002	0.008	36.236	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.009	-0.004	38.624	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.032	-0.023	38.163	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.849	-0.904	36.849	0.074	0.074	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.006	-0.008	40.472	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.041	-0.032	43.404	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.054	-0.023	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.008	0.025	44.695	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.037	-0.034	47.166	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.009	0.002	45.844	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.058	-0.041	48.792	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.942	-0.984	50.660	0.031	0.031	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.006	-0.005	50.600	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.771	-0.858	46.904	0.036	0.036	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.003	0.004	41.346	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.029	-0.022	39.955	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.018	0.012	35.555	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.043	-0.037	34.729	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.064	0.049	31.409	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.070	-0.057	30.218	0.010	0.010	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.077	0.065	26.948	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.008	-0.009	27.907	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.092	0.033	29.640	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.799	-0.880	32.465	0.089	0.089	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.070	-0.027	31.686	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	LYS	1	1.048	1.013	34.223	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.020	0.006	36.023	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.030	0.019	33.131	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.006	0.013	37.292	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	HIS	0	-0.012	-0.008	39.655	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.003	-0.004	39.893	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.024	0.023	40.272	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.057	0.028	42.253	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.899	0.948	45.188	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.051	0.027	44.520	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.843	0.922	45.177	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.122	-0.060	47.877	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.062	-0.046	49.015	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.026	0.028	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.058	0.049	47.604	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.029	0.001	44.106	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.041	-0.035	40.285	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.056	0.038	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.032	-0.022	35.676	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.005	0.015	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.026	-0.055	30.301	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.017	0.013	25.007	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	114	ASN	0	-0.013	-0.010	29.066	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.031	0.019	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.962	-0.978	35.376	0.064	0.064	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.040	-0.015	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.040	-0.079	35.965	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.089	-0.038	34.584	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.019	0.014	36.642	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.931	0.960	37.618	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.073	-0.034	40.821	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.055	-0.019	39.308	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.790	-0.880	41.353	0.044	0.044	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.017	0.011	38.852	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.012	-0.012	35.333	0.005	0.005	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.054	0.027	31.939	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.919	0.958	28.864	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.052	-0.018	26.816	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.003	-0.004	23.785	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.030	-0.013	22.890	0.013	0.013	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.017	0.002	23.792	0.008	0.008	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.037	-0.006	24.851	0.006	0.006	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.962	1.008	25.516	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.810	-0.899	23.631	0.114	0.114	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.057	-0.043	20.029	0.008	0.008	0.000	0.000	0.000	0.000
138	A	137	SER	0	-0.051	-0.021	20.424	0.031	0.031	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.070	-0.040	21.270	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.019	-0.013	17.700	0.018	0.018	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.020	-0.005	17.957	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.076	0.054	19.411	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.916	0.952	13.116	-0.185	-0.185	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.027	-0.049	14.318	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.013	-0.001	8.037	0.061	0.061	0.000	0.000	0.000	0.000
146	A	145	GLN	0	-0.063	-0.028	10.969	0.162	0.162	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.001	-0.006	12.828	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	147	MET	0	-0.005	-0.021	15.594	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.051	0.032	19.094	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.025	0.001	16.886	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.049	0.035	17.378	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.019	0.015	19.203	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.839	-0.921	21.726	0.210	0.210	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.011	-0.009	16.419	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.002	-0.017	22.095	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.039	-0.018	24.106	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.012	0.006	24.302	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.008	0.002	22.562	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.025	0.016	26.834	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	TYR	0	-0.032	-0.035	29.432	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.855	-0.932	28.901	0.047	0.047	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.036	-0.007	30.548	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.008	-0.004	32.307	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.011	0.000	34.296	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.004	-0.002	32.140	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.870	0.940	36.138	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.026	-0.017	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.031	-0.016	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.865	-0.913	40.033	0.009	0.009	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.913	0.960	41.792	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.884	0.946	43.998	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	171	GLY	0	-0.020	0.007	45.083	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.056	-0.035	42.479	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.797	-0.925	40.435	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.043	-0.034	36.563	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-1.006	-0.976	38.684	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.062	-0.038	40.347	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	MET	0	-0.058	-0.002	39.455	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.009	-0.006	42.451	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.001	-0.012	39.247	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.025	-0.008	42.416	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.065	-0.032	39.625	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.009	0.003	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASN	0	0.018	-0.012	41.659	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.016	0.008	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-1.013	-0.983	39.081	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)