FMO DATABASE

FMODB ID: Q1GKY

Calculation Name: 3VZH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZH

Chain ID: A

ChEMBL ID:

UniProt ID: Q99YS3

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2408688.869267
FMO2-HF: Nuclear repulsion	2326692.726016
FMO2-HF: Total energy	-81996.14325
FMO2-MP2: Total energy	-82236.251945

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-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.
2.286	3.57	-0.005	-0.646	-0.633	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.022

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	1	MET	0	-0.005	0.007	3.861	0.627	1.911	-0.005	-0.646	-0.633	0.003
4	A	2	TYR	0	-0.063	-0.058	6.117	0.608	0.608	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.772	0.848	9.416	0.797	0.797	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.029	0.005	12.607	0.034	0.034	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.876	0.918	16.091	0.276	0.276	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.795	-0.863	18.575	-0.562	-0.562	0.000	0.000	0.000	0.000
9	A	7	PHE	0	-0.054	-0.032	20.036	0.043	0.043	0.000	0.000	0.000	0.000
10	A	8	TYR	0	0.013	-0.002	23.470	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.002	0.001	26.831	0.008	0.008	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.930	0.965	29.932	0.141	0.141	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.012	-0.016	31.257	0.000	0.000	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.011	0.003	34.387	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.067	0.018	37.935	0.000	0.000	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.019	-0.016	40.713	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.812	0.886	42.415	0.097	0.097	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.019	0.008	37.762	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.021	-0.016	38.270	0.007	0.007	0.000	0.000	0.000	0.000
20	A	18	PHE	0	0.042	0.025	33.424	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	THR	0	0.005	0.009	35.753	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	ASN	0	0.063	0.021	33.727	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.033	0.003	31.486	0.011	0.011	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.022	-0.017	33.943	0.000	0.000	0.000	0.000	0.000	0.000
25	A	23	THR	0	0.019	0.010	35.906	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.849	0.938	38.417	0.118	0.118	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.059	0.027	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.024	0.003	42.318	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.026	-0.028	43.052	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.865	-0.921	45.936	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.832	0.913	41.634	0.095	0.095	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.056	0.028	41.768	0.002	0.002	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.013	-0.007	38.196	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	32	TYR	0	-0.003	0.005	33.854	0.003	0.003	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.013	0.008	37.268	0.000	0.000	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.023	0.017	32.535	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	PRO	0	-0.007	-0.003	30.833	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.026	0.025	29.760	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.908	0.948	18.759	0.455	0.455	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.022	0.008	25.008	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.007	-0.002	26.986	0.000	0.000	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.027	0.018	26.720	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.004	-0.009	21.957	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.029	0.022	25.011	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	43	ILE	0	-0.003	0.006	27.868	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.014	0.006	23.323	0.006	0.006	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.872	-0.934	22.939	-0.341	-0.341	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.072	-0.030	25.589	0.013	0.013	0.000	0.000	0.000	0.000
49	A	47	ILE	0	0.007	0.012	27.351	0.012	0.012	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.062	-0.082	22.587	0.027	0.027	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.058	0.047	20.533	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.840	0.911	21.242	0.273	0.273	0.000	0.000	0.000	0.000
53	A	51	PRO	0	0.013	0.023	20.152	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.025	-0.037	16.370	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	53	PHE	0	-0.018	0.000	15.489	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.076	-0.040	15.647	0.059	0.059	0.000	0.000	0.000	0.000
57	A	55	ASN	0	0.009	-0.013	16.688	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.036	-0.019	15.109	0.003	0.003	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.059	0.021	18.626	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.022	-0.008	18.431	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.813	-0.867	21.005	-0.303	-0.303	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.022	0.002	24.719	0.002	0.002	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.840	0.922	28.408	0.204	0.204	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.017	-0.001	31.680	0.004	0.004	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.021	0.019	34.455	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.031	0.008	37.558	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.006	0.017	40.117	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.014	-0.017	37.926	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.003	0.003	41.837	0.005	0.005	0.000	0.000	0.000	0.000
70	A	68	THR	0	-0.010	-0.014	43.575	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.811	-0.863	45.846	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.037	-0.010	47.560	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	GLN	0	0.005	0.005	48.238	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.031	0.014	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.048	-0.028	49.867	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	ARG	1	1.001	1.000	53.113	0.054	0.054	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.000	0.000	50.306	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.013	0.008	49.992	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.006	-0.005	44.360	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.027	-0.006	45.032	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.016	-0.047	42.526	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.009	-0.010	38.302	0.003	0.003	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.061	-0.074	42.505	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.845	-0.910	43.376	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.001	0.026	38.388	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.019	-0.008	37.107	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.001	-0.014	32.573	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.042	0.034	31.251	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.040	-0.020	25.668	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.939	0.974	21.511	0.403	0.403	0.000	0.000	0.000	0.000
91	A	99	PHE	0	-0.041	-0.030	21.261	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	100	HIS	0	0.047	0.038	14.196	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.010	0.001	15.942	0.035	0.035	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.051	0.030	11.281	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	103	TRP	0	0.041	0.001	10.049	0.209	0.209	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.006	-0.008	11.731	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.773	-0.878	8.218	-0.769	-0.769	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.864	-0.900	11.611	-0.319	-0.319	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.763	0.837	14.607	0.263	0.263	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.935	0.962	9.377	0.393	0.393	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.767	-0.845	14.140	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.037	-0.011	17.150	0.017	0.017	0.000	0.000	0.000	0.000
103	A	111	ASN	0	0.039	0.005	11.707	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.014	0.009	14.807	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.762	-0.851	17.714	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.793	0.912	9.568	0.628	0.628	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.011	-0.001	14.708	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.048	0.019	14.497	0.020	0.020	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.070	0.026	16.781	0.018	0.018	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.880	0.945	20.103	0.229	0.229	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.013	0.002	18.285	0.026	0.026	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.748	-0.855	17.228	-0.515	-0.515	0.000	0.000	0.000	0.000
113	A	121	ALA	0	0.093	0.050	21.452	0.021	0.021	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.107	-0.039	24.101	0.029	0.029	0.000	0.000	0.000	0.000
115	A	123	MET	0	0.011	0.039	21.941	0.031	0.031	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.808	-0.883	24.924	-0.250	-0.250	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.886	0.924	26.825	0.201	0.201	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.058	-0.042	27.770	0.017	0.017	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.013	0.009	25.864	0.010	0.010	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.830	0.902	30.075	0.192	0.192	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.827	0.919	32.962	0.160	0.160	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.057	0.041	33.895	0.007	0.007	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.000	0.011	30.867	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.824	0.890	27.850	0.205	0.205	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.889	0.957	27.832	0.191	0.191	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.769	-0.876	33.502	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.014	0.002	32.368	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.036	-0.018	33.929	0.009	0.009	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.004	0.005	34.033	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.006	-0.008	34.155	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.082	-0.070	35.177	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.864	0.932	36.246	0.123	0.123	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.723	-0.831	39.105	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	142	CYS	0	-0.091	-0.013	39.281	0.004	0.004	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.019	0.004	38.768	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.008	-0.001	37.189	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.042	-0.004	37.682	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.025	-0.027	31.439	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.815	-0.901	34.151	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.838	-0.915	30.753	-0.212	-0.212	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.021	0.029	30.212	0.008	0.008	0.000	0.000	0.000	0.000
142	A	150	SER	0	0.019	0.014	29.636	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.026	-0.032	23.850	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.902	-0.946	28.050	-0.163	-0.163	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.858	-0.915	31.194	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	154	TYR	0	-0.058	-0.059	26.873	0.005	0.005	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.894	-0.939	26.364	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.045	-0.053	30.664	0.010	0.010	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.045	-0.024	34.242	0.013	0.013	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.007	0.001	35.350	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.026	-0.024	36.047	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	TYR	0	0.016	-0.011	38.057	0.005	0.005	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.003	-0.003	37.685	0.005	0.005	0.000	0.000	0.000	0.000
154	A	162	ASN	0	-0.027	-0.016	37.083	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.008	0.008	37.872	0.007	0.007	0.000	0.000	0.000	0.000
156	A	164	VAL	0	-0.030	-0.004	38.712	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.007	-0.021	34.649	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.010	0.009	35.773	0.009	0.009	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.820	-0.899	34.436	-0.159	-0.159	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.004	-0.007	33.577	0.008	0.008	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.009	0.016	34.981	0.003	0.003	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.036	-0.025	31.085	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.016	0.004	30.599	0.008	0.008	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.010	-0.009	28.550	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	173	HIS	0	0.000	0.003	21.167	0.011	0.011	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.042	-0.040	23.169	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	175	PHE	0	0.024	0.008	25.442	0.016	0.016	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.018	0.011	20.999	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	177	TYR	0	0.036	0.002	21.874	0.027	0.027	0.000	0.000	0.000	0.000
170	A	178	PRO	0	-0.011	-0.005	21.231	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.864	0.918	16.741	0.405	0.405	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.773	-0.866	22.630	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.941	0.960	25.509	0.112	0.112	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.820	0.896	27.052	0.098	0.098	0.000	0.000	0.000	0.000
175	A	183	THR	0	-0.007	0.002	28.557	0.005	0.005	0.000	0.000	0.000	0.000
176	A	184	PRO	0	-0.027	-0.002	26.442	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.024	-0.018	23.017	0.015	0.015	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.932	0.960	21.914	0.177	0.177	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.028	0.013	25.798	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.005	0.005	20.289	0.017	0.017	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.001	-0.010	25.926	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.044	-0.055	25.451	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.867	0.915	27.940	0.155	0.155	0.000	0.000	0.000	0.000
184	A	192	THR	0	-0.020	0.003	28.446	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.012	-0.019	29.854	0.014	0.014	0.000	0.000	0.000	0.000
186	A	194	MET	0	-0.014	0.035	30.624	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.953	0.960	28.064	0.228	0.228	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.018	0.019	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.056	0.023	34.802	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.016	-0.008	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.014	-0.019	27.560	0.011	0.011	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.003	-0.018	22.407	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.062	-0.045	22.356	0.017	0.017	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.876	0.950	20.500	0.221	0.221	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.006	0.001	16.377	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.008	-0.040	18.238	0.034	0.034	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.021	-0.018	16.040	0.024	0.024	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.843	-0.899	17.152	-0.479	-0.479	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.094	-0.028	20.312	0.030	0.030	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.772	-0.861	23.634	-0.205	-0.205	0.000	0.000	0.000	0.000
201	A	209	ILE	0	0.007	0.010	26.526	0.017	0.017	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.000	-0.002	22.938	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.016	0.007	26.277	0.022	0.022	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.017	0.009	26.526	-0.013	-0.013	0.000	0.000	0.000	0.000

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