FMO DATABASE

FMODB ID: 72M4K

Calculation Name: 3ZLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLA

Chain ID: A

ChEMBL ID:

UniProt ID: P16495

Base Structure: X-ray

Registration Date: 2023-06-22

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2847516.691719
FMO2-HF: Nuclear repulsion	2754871.548851
FMO2-HF: Total energy	-92645.142867
FMO2-MP2: Total energy	-92918.284232

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.
0.572	1.795	-0.016	-0.571	-0.637	0

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 : -0.003 / q_NPA : -0.015

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].
3	A	1	MET	0	0.022	-0.005	3.820	0.861	2.084	-0.016	-0.571	-0.637
4	A	2	ILE	0	-0.029	-0.006	6.901	-0.042	-0.042	0.000	0.000	0.000
5	A	3	GLU	-1	-0.937	-0.958	10.332	-0.135	-0.135	0.000	0.000	0.000
6	A	4	LEU	0	-0.050	-0.023	13.635	-0.029	-0.029	0.000	0.000	0.000
7	A	5	GLU	-1	-0.911	-0.946	16.771	-0.213	-0.213	0.000	0.000	0.000
8	A	6	PHE	0	-0.063	-0.050	19.998	0.006	0.006	0.000	0.000	0.000
9	A	7	HIS	0	0.016	0.001	23.814	0.003	0.003	0.000	0.000	0.000
10	A	8	ASP	-1	-0.937	-0.952	27.335	-0.048	-0.048	0.000	0.000	0.000
11	A	9	VAL	0	-0.021	-0.015	30.939	-0.005	-0.005	0.000	0.000	0.000
12	A	10	ALA	0	-0.028	-0.018	33.776	0.004	0.004	0.000	0.000	0.000
13	A	11	ALA	0	0.031	0.011	37.507	0.003	0.003	0.000	0.000	0.000
14	A	12	ASN	0	-0.056	-0.018	38.588	0.003	0.003	0.000	0.000	0.000
15	A	13	THR	0	0.029	0.022	38.405	-0.001	-0.001	0.000	0.000	0.000
16	A	14	SER	0	-0.010	-0.020	41.393	0.002	0.002	0.000	0.000	0.000
17	A	15	SER	0	-0.044	-0.020	43.708	-0.002	-0.002	0.000	0.000	0.000
18	A	16	THR	0	-0.022	-0.006	42.154	0.000	0.000	0.000	0.000	0.000
19	A	17	PHE	0	0.062	0.050	44.622	0.000	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.913	-0.980	46.428	-0.029	-0.029	0.000	0.000	0.000
21	A	19	PRO	0	0.011	0.025	50.023	-0.002	-0.002	0.000	0.000	0.000
22	A	20	GLU	-1	-0.859	-0.964	51.159	-0.026	-0.026	0.000	0.000	0.000
23	A	21	VAL	0	0.035	0.036	51.279	0.000	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.029	0.016	48.422	-0.001	-0.001	0.000	0.000	0.000
25	A	23	TYR	0	-0.096	-0.069	50.217	-0.001	-0.001	0.000	0.000	0.000
26	A	24	ALA	0	-0.009	0.005	52.931	0.000	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.009	-0.004	48.705	0.000	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.011	0.002	49.911	-0.001	-0.001	0.000	0.000	0.000
29	A	27	LYS	1	0.906	0.954	51.772	0.027	0.027	0.000	0.000	0.000
30	A	28	ARG	1	0.923	0.984	52.640	0.039	0.039	0.000	0.000	0.000
31	A	29	VAL	0	-0.021	-0.005	50.281	0.000	0.000	0.000	0.000	0.000
32	A	30	HIS	0	0.028	0.006	47.693	0.000	0.000	0.000	0.000	0.000
33	A	31	THR	0	-0.103	-0.063	52.726	0.001	0.001	0.000	0.000	0.000
34	A	32	THR	0	0.024	0.022	55.733	0.001	0.001	0.000	0.000	0.000
35	A	33	GLY	0	0.011	0.013	56.280	0.001	0.001	0.000	0.000	0.000
36	A	34	LEU	0	-0.032	-0.014	54.113	-0.001	-0.001	0.000	0.000	0.000
37	A	35	SER	0	0.018	-0.009	57.151	0.002	0.002	0.000	0.000	0.000
38	A	36	TYR	0	0.020	-0.018	57.858	-0.001	-0.001	0.000	0.000	0.000
39	A	37	ASP	-1	-0.876	-0.938	58.413	-0.025	-0.025	0.000	0.000	0.000
40	A	38	HIS	0	0.009	0.010	53.976	0.000	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.035	0.026	53.590	-0.001	-0.001	0.000	0.000	0.000
42	A	40	ARG	1	0.907	0.947	54.058	0.023	0.023	0.000	0.000	0.000
43	A	41	ILE	0	-0.045	-0.013	50.811	0.000	0.000	0.000	0.000	0.000
44	A	42	PHE	0	-0.024	-0.002	46.711	0.000	0.000	0.000	0.000	0.000
45	A	43	TYR	0	0.010	-0.023	49.814	0.000	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.027	-0.003	51.557	0.001	0.001	0.000	0.000	0.000
47	A	45	LYS	1	0.935	0.967	48.139	0.031	0.031	0.000	0.000	0.000
48	A	46	GLY	0	0.074	0.046	47.123	-0.002	-0.002	0.000	0.000	0.000
49	A	47	ARG	1	0.931	0.956	45.498	0.021	0.021	0.000	0.000	0.000
50	A	48	GLU	-1	-0.901	-0.963	43.911	-0.033	-0.033	0.000	0.000	0.000
51	A	49	ILE	0	0.027	0.020	42.440	-0.003	-0.003	0.000	0.000	0.000
52	A	50	LYS	1	0.982	0.998	40.165	0.029	0.029	0.000	0.000	0.000
53	A	51	THR	0	-0.046	-0.025	38.944	-0.003	-0.003	0.000	0.000	0.000
54	A	52	SER	0	-0.054	-0.037	37.609	-0.004	-0.004	0.000	0.000	0.000
55	A	53	LEU	0	0.054	0.017	37.087	-0.004	-0.004	0.000	0.000	0.000
56	A	54	ALA	0	-0.008	0.001	35.075	-0.004	-0.004	0.000	0.000	0.000
57	A	55	LYS	1	0.881	0.946	33.165	0.049	0.049	0.000	0.000	0.000
58	A	56	ARG	1	0.935	0.975	31.724	0.062	0.062	0.000	0.000	0.000
59	A	57	SER	0	0.070	0.031	28.053	0.002	0.002	0.000	0.000	0.000
60	A	58	GLU	-1	-0.883	-0.937	29.920	-0.100	-0.100	0.000	0.000	0.000
61	A	59	TRP	0	0.054	0.015	31.128	0.009	0.009	0.000	0.000	0.000
62	A	60	GLU	-1	-0.920	-0.954	32.813	-0.073	-0.073	0.000	0.000	0.000
63	A	61	VAL	0	-0.008	-0.003	35.888	-0.002	-0.002	0.000	0.000	0.000
64	A	62	THR	0	0.001	0.006	38.337	0.002	0.002	0.000	0.000	0.000
65	A	63	LEU	0	-0.073	-0.039	41.984	0.001	0.001	0.000	0.000	0.000
66	A	64	ASN	0	0.041	0.010	44.610	0.000	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.050	-0.017	47.427	0.001	0.001	0.000	0.000	0.000
68	A	66	GLY	0	0.026	0.000	50.178	0.002	0.002	0.000	0.000	0.000
69	A	67	GLY	0	-0.025	-0.019	51.697	-0.001	-0.001	0.000	0.000	0.000
70	A	68	TRP	0	0.031	0.028	51.585	-0.002	-0.002	0.000	0.000	0.000
71	A	69	LYS	1	0.999	0.995	45.371	0.053	0.053	0.000	0.000	0.000
72	A	70	ILE	0	-0.033	-0.010	45.705	0.000	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.023	0.017	40.727	0.000	0.000	0.000	0.000	0.000
74	A	72	VAL	0	-0.077	-0.040	40.810	0.003	0.003	0.000	0.000	0.000
75	A	73	TYR	0	0.091	0.051	36.503	0.000	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.039	-0.024	34.002	0.011	0.011	0.000	0.000	0.000
77	A	75	THR	0	0.014	-0.014	34.378	-0.004	-0.004	0.000	0.000	0.000
78	A	76	ASN	0	-0.095	-0.046	35.563	0.002	0.002	0.000	0.000	0.000
79	A	77	PHE	0	0.019	0.021	27.248	0.004	0.004	0.000	0.000	0.000
80	A	78	PRO	0	-0.039	-0.036	29.189	-0.001	-0.001	0.000	0.000	0.000
81	A	79	GLY	0	0.025	0.005	27.271	0.002	0.002	0.000	0.000	0.000
82	A	80	ASN	0	-0.002	0.012	27.896	-0.010	-0.010	0.000	0.000	0.000
83	A	81	ARG	1	0.864	0.957	30.501	0.049	0.049	0.000	0.000	0.000
84	A	82	ASN	0	-0.055	-0.032	30.696	0.000	0.000	0.000	0.000	0.000
85	A	83	ASN	0	0.101	0.057	30.133	-0.007	-0.007	0.000	0.000	0.000
86	A	84	PRO	0	-0.025	-0.014	32.124	0.003	0.003	0.000	0.000	0.000
87	A	85	VAL	0	-0.024	-0.013	35.348	-0.003	-0.003	0.000	0.000	0.000
88	A	86	PRO	0	0.048	0.036	37.990	0.003	0.003	0.000	0.000	0.000
89	A	87	ASP	-1	-0.833	-0.943	40.733	-0.044	-0.044	0.000	0.000	0.000
90	A	88	ASP	-1	-0.952	-0.976	43.640	-0.053	-0.053	0.000	0.000	0.000
91	A	89	GLY	0	0.022	0.018	42.070	-0.001	-0.001	0.000	0.000	0.000
92	A	90	LEU	0	-0.041	-0.025	42.786	0.004	0.004	0.000	0.000	0.000
93	A	91	THR	0	0.075	0.026	39.937	-0.002	-0.002	0.000	0.000	0.000
94	A	92	LEU	0	0.044	0.004	41.188	0.003	0.003	0.000	0.000	0.000
95	A	93	HIS	0	-0.078	-0.030	43.229	0.001	0.001	0.000	0.000	0.000
96	A	94	ARG	1	0.889	0.953	42.393	0.048	0.048	0.000	0.000	0.000
97	A	95	LEU	0	0.014	0.027	46.183	0.002	0.002	0.000	0.000	0.000
98	A	96	SER	0	-0.002	-0.024	47.748	0.002	0.002	0.000	0.000	0.000
99	A	97	GLY	0	0.040	0.030	49.393	0.002	0.002	0.000	0.000	0.000
100	A	98	PHE	0	-0.006	-0.010	48.329	0.002	0.002	0.000	0.000	0.000
101	A	99	LEU	0	-0.007	-0.005	51.150	0.001	0.001	0.000	0.000	0.000
102	A	100	ALA	0	0.038	0.030	53.867	0.001	0.001	0.000	0.000	0.000
103	A	101	ARG	1	0.906	0.972	55.422	0.027	0.027	0.000	0.000	0.000
104	A	102	TYR	0	0.005	-0.007	56.497	0.001	0.001	0.000	0.000	0.000
105	A	103	LEU	0	-0.036	-0.022	57.654	0.001	0.001	0.000	0.000	0.000
106	A	104	LEU	0	0.021	0.019	59.922	0.001	0.001	0.000	0.000	0.000
107	A	105	GLU	-1	-0.800	-0.904	60.610	-0.025	-0.025	0.000	0.000	0.000
108	A	106	LYS	1	0.877	0.932	61.596	0.026	0.026	0.000	0.000	0.000
109	A	107	MET	0	-0.055	-0.033	63.865	0.000	0.000	0.000	0.000	0.000
110	A	108	LEU	0	0.002	0.024	65.482	0.001	0.001	0.000	0.000	0.000
111	A	109	LYS	1	0.902	0.964	64.469	0.024	0.024	0.000	0.000	0.000
112	A	110	VAL	0	-0.068	-0.019	66.999	0.000	0.000	0.000	0.000	0.000
113	A	111	SER	0	0.039	0.009	69.944	0.001	0.001	0.000	0.000	0.000
114	A	112	GLU	-1	-0.840	-0.938	71.591	-0.015	-0.015	0.000	0.000	0.000
115	A	113	PRO	0	0.007	0.006	72.920	0.000	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.847	-0.943	67.161	-0.022	-0.022	0.000	0.000	0.000
117	A	115	LYS	1	0.950	0.966	67.932	0.016	0.016	0.000	0.000	0.000
118	A	116	LEU	0	-0.010	0.005	67.780	0.000	0.000	0.000	0.000	0.000
119	A	117	ILE	0	0.002	0.009	65.057	0.000	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.045	-0.017	62.582	-0.001	-0.001	0.000	0.000	0.000
121	A	119	LYS	1	0.956	0.974	63.482	0.015	0.015	0.000	0.000	0.000
122	A	120	SER	0	-0.033	0.009	64.902	0.000	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.895	0.963	61.210	0.023	0.023	0.000	0.000	0.000
124	A	122	ILE	0	-0.013	-0.008	57.951	-0.001	-0.001	0.000	0.000	0.000
125	A	123	ILE	0	0.035	0.025	57.449	0.001	0.001	0.000	0.000	0.000
126	A	124	ASN	0	0.004	-0.015	55.241	-0.002	-0.002	0.000	0.000	0.000
127	A	125	PRO	0	-0.019	-0.012	52.354	0.001	0.001	0.000	0.000	0.000
128	A	126	LEU	0	-0.009	-0.012	49.913	0.001	0.001	0.000	0.000	0.000
129	A	127	ALA	0	0.013	0.021	54.219	0.001	0.001	0.000	0.000	0.000
130	A	128	GLU	-1	-0.795	-0.899	57.823	-0.015	-0.015	0.000	0.000	0.000
131	A	129	LYS	1	0.857	0.944	53.949	0.012	0.012	0.000	0.000	0.000
132	A	130	ASN	0	-0.091	-0.058	54.767	0.002	0.002	0.000	0.000	0.000
133	A	131	GLY	0	-0.039	-0.021	58.584	0.001	0.001	0.000	0.000	0.000
134	A	132	ILE	0	0.052	0.052	60.127	0.000	0.000	0.000	0.000	0.000
135	A	133	THR	0	0.001	-0.013	61.708	-0.001	-0.001	0.000	0.000	0.000
136	A	134	TRP	0	0.026	-0.026	61.320	0.000	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.059	-0.031	65.269	0.000	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.835	-0.903	65.269	-0.011	-0.011	0.000	0.000	0.000
139	A	137	GLY	0	0.024	0.015	66.671	0.000	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.938	-0.988	64.563	-0.017	-0.017	0.000	0.000	0.000
141	A	139	GLU	-1	-0.883	-0.963	62.682	-0.017	-0.017	0.000	0.000	0.000
142	A	140	VAL	0	0.041	0.031	61.208	-0.001	-0.001	0.000	0.000	0.000
143	A	141	TYR	0	-0.013	0.007	60.082	-0.001	-0.001	0.000	0.000	0.000
144	A	142	LEU	0	-0.002	-0.007	58.332	-0.001	-0.001	0.000	0.000	0.000
145	A	143	SER	0	-0.032	-0.026	56.688	-0.001	-0.001	0.000	0.000	0.000
146	A	144	PHE	0	0.003	0.004	55.342	0.000	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.077	-0.012	52.768	0.000	0.000	0.000	0.000	0.000
148	A	146	PRO	0	-0.003	0.001	47.838	0.000	0.000	0.000	0.000	0.000
149	A	147	GLY	0	0.027	0.018	49.023	-0.002	-0.002	0.000	0.000	0.000
150	A	148	SER	0	-0.008	-0.014	49.804	0.000	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.799	-0.921	48.786	-0.026	-0.026	0.000	0.000	0.000
152	A	150	MET	0	-0.081	-0.026	48.801	-0.001	-0.001	0.000	0.000	0.000
153	A	151	PHE	0	-0.004	0.000	51.646	0.000	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.020	0.004	54.043	0.001	0.001	0.000	0.000	0.000
155	A	153	GLY	0	0.019	0.016	57.116	0.001	0.001	0.000	0.000	0.000
156	A	154	THR	0	0.011	-0.002	58.619	0.001	0.001	0.000	0.000	0.000
157	A	155	PHE	0	-0.020	-0.009	56.014	0.000	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.913	0.962	60.332	0.015	0.015	0.000	0.000	0.000
159	A	157	PHE	0	0.030	0.005	58.192	0.001	0.001	0.000	0.000	0.000
160	A	158	TYR	0	0.063	0.037	59.418	0.001	0.001	0.000	0.000	0.000
161	A	159	PRO	0	-0.029	-0.002	54.316	0.001	0.001	0.000	0.000	0.000
162	A	160	LEU	0	-0.016	-0.003	54.386	0.000	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.027	0.024	55.967	0.001	0.001	0.000	0.000	0.000
164	A	162	ILE	0	0.010	0.005	55.394	0.001	0.001	0.000	0.000	0.000
165	A	163	GLY	0	-0.004	-0.011	53.664	0.001	0.001	0.000	0.000	0.000
166	A	164	ILE	0	0.004	-0.007	54.289	0.001	0.001	0.000	0.000	0.000
167	A	165	TYR	0	0.019	0.004	56.340	0.001	0.001	0.000	0.000	0.000
168	A	166	LYS	1	0.943	0.969	51.764	0.015	0.015	0.000	0.000	0.000
169	A	167	VAL	0	-0.038	-0.013	51.253	0.001	0.001	0.000	0.000	0.000
170	A	168	GLN	0	0.003	0.008	53.696	0.001	0.001	0.000	0.000	0.000
171	A	169	ARG	1	0.861	0.951	56.706	0.008	0.008	0.000	0.000	0.000
172	A	170	LYS	1	0.931	0.950	53.466	-0.001	-0.001	0.000	0.000	0.000
173	A	171	GLU	-1	-0.933	-0.946	52.220	-0.009	-0.009	0.000	0.000	0.000
174	A	172	MET	0	-0.068	-0.028	48.938	-0.001	-0.001	0.000	0.000	0.000
175	A	173	GLU	-1	-0.875	-0.950	43.974	-0.006	-0.006	0.000	0.000	0.000
176	A	174	PRO	0	0.045	-0.008	47.677	-0.002	-0.002	0.000	0.000	0.000
177	A	175	LYS	1	0.996	1.016	40.382	0.011	0.011	0.000	0.000	0.000
178	A	176	TYR	0	-0.057	-0.029	42.146	-0.001	-0.001	0.000	0.000	0.000
179	A	177	LEU	0	-0.021	-0.001	46.623	-0.002	-0.002	0.000	0.000	0.000
180	A	178	GLU	-1	-0.880	-0.941	42.880	-0.015	-0.015	0.000	0.000	0.000
181	A	179	LYS	1	0.870	0.928	44.350	0.029	0.029	0.000	0.000	0.000
182	A	180	THR	0	0.023	-0.004	46.742	-0.001	-0.001	0.000	0.000	0.000
183	A	181	MET	0	0.032	0.016	49.794	0.000	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.908	0.979	43.274	0.025	0.025	0.000	0.000	0.000
185	A	183	GLN	0	-0.022	-0.004	48.058	-0.002	-0.002	0.000	0.000	0.000
186	A	184	ARG	1	0.974	1.000	49.130	0.029	0.029	0.000	0.000	0.000
187	A	185	TYR	0	-0.006	-0.006	54.847	0.000	0.000	0.000	0.000	0.000
188	A	186	MET	0	-0.016	-0.016	58.381	0.001	0.001	0.000	0.000	0.000
189	A	187	GLY	0	0.016	0.008	58.501	-0.001	-0.001	0.000	0.000	0.000
190	A	188	LEU	0	-0.036	-0.006	57.647	0.000	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.793	-0.906	52.966	-0.022	-0.022	0.000	0.000	0.000
192	A	190	ALA	0	0.060	0.039	52.416	0.001	0.001	0.000	0.000	0.000
193	A	191	ALA	0	0.033	0.053	54.535	0.001	0.001	0.000	0.000	0.000
194	A	192	THR	0	-0.053	-0.037	56.387	0.001	0.001	0.000	0.000	0.000
195	A	193	TRP	0	-0.032	-0.046	54.416	0.002	0.002	0.000	0.000	0.000
196	A	194	THR	0	-0.042	-0.055	56.879	0.000	0.000	0.000	0.000	0.000
197	A	195	VAL	0	0.028	0.008	59.060	0.001	0.001	0.000	0.000	0.000
198	A	196	SER	0	-0.050	-0.003	62.609	0.000	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.922	0.964	62.569	0.012	0.012	0.000	0.000	0.000
200	A	198	LEU	0	0.031	0.031	62.527	0.000	0.000	0.000	0.000	0.000
201	A	199	THR	0	0.040	-0.008	63.936	0.000	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.863	-0.933	64.487	-0.011	-0.011	0.000	0.000	0.000
203	A	201	VAL	0	0.020	0.018	60.013	0.000	0.000	0.000	0.000	0.000
204	A	202	GLN	0	-0.031	-0.006	62.949	0.000	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.025	0.008	65.482	0.000	0.000	0.000	0.000	0.000
206	A	204	ALA	0	0.030	0.011	62.687	0.000	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.024	-0.006	61.054	0.000	0.000	0.000	0.000	0.000
208	A	206	THR	0	-0.010	-0.014	63.483	0.000	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.003	0.013	65.809	0.000	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.021	0.006	60.924	0.000	0.000	0.000	0.000	0.000
211	A	209	SER	0	-0.074	-0.063	63.816	0.000	0.000	0.000	0.000	0.000
212	A	210	SER	0	-0.085	-0.052	64.932	0.000	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.018	-0.003	63.186	0.000	0.000	0.000	0.000	0.000
214	A	212	GLY	0	0.009	0.022	65.313	0.000	0.000	0.000	0.000	0.000
215	A	213	TRP	0	0.006	0.002	57.368	0.000	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.915	0.964	60.264	0.011	0.011	0.000	0.000	0.000
217	A	215	LYS	1	0.934	0.980	55.149	0.004	0.004	0.000	0.000	0.000
218	A	216	THR	0	-0.033	-0.029	57.299	0.000	0.000	0.000	0.000	0.000
219	A	217	ASN	0	0.048	0.018	55.897	0.000	0.000	0.000	0.000	0.000
220	A	218	VAL	0	-0.006	0.006	59.796	0.000	0.000	0.000	0.000	0.000
221	A	219	SER	0	0.050	0.010	63.166	0.000	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.063	0.020	66.854	0.000	0.000	0.000	0.000	0.000
223	A	221	ALA	0	0.080	0.027	69.479	0.000	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.005	0.002	66.182	0.000	0.000	0.000	0.000	0.000
225	A	223	ARG	1	0.873	0.943	62.437	0.007	0.007	0.000	0.000	0.000
226	A	224	ASP	-1	-0.845	-0.924	67.354	-0.003	-0.003	0.000	0.000	0.000
227	A	225	PHE	0	-0.005	-0.010	69.492	0.000	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.012	-0.008	63.930	0.000	0.000	0.000	0.000	0.000
229	A	227	ALA	0	0.003	0.002	67.472	0.001	0.001	0.000	0.000	0.000
230	A	228	LYS	1	0.934	0.976	68.380	0.003	0.003	0.000	0.000	0.000
231	A	229	PHE	0	-0.033	-0.003	68.026	0.000	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.024	0.009	67.065	0.001	0.001	0.000	0.000	0.000
233	A	231	ILE	0	-0.021	-0.015	63.194	0.000	0.000	0.000	0.000	0.000
234	A	232	ASN	0	-0.009	-0.006	58.805	0.000	0.000	0.000	0.000	0.000

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