FMO DATABASE

FMODB ID: LZ129

Calculation Name: 3PZF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PZF

Chain ID: A

ChEMBL ID:

UniProt ID: Q005N3

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	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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6592459.763914
FMO2-HF: Nuclear repulsion	6443893.954382
FMO2-HF: Total energy	-148565.809532
FMO2-MP2: Total energy	-149006.287104

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:27:GLY)

Summations of interaction energy for fragment #1(A:27: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.
-19.674	-22.52	12.474	-4.674	-4.954	0.027

Interaction energy analysis for fragmet #1(A:27: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 : 0.005

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	29	PHE	0	-0.008	0.023	3.903	-0.991	-0.248	-0.003	-0.341	-0.398	0.001
4	A	30	GLN	0	0.008	-0.003	5.095	0.766	0.766	0.000	0.000	0.000	0.000
5	A	31	GLY	0	0.003	0.011	8.243	0.285	0.285	0.000	0.000	0.000	0.000
6	A	32	GLN	0	-0.028	-0.026	11.541	0.013	0.013	0.000	0.000	0.000	0.000
7	A	33	ARG	1	0.801	0.875	8.196	0.764	0.764	0.000	0.000	0.000	0.000
8	A	34	GLN	0	0.045	0.052	15.024	0.060	0.060	0.000	0.000	0.000	0.000
9	A	35	ASN	0	0.017	0.007	15.750	0.021	0.021	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.845	-0.927	19.118	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	37	PHE	0	0.022	0.003	22.465	0.020	0.020	0.000	0.000	0.000	0.000
12	A	38	ASP	-1	-0.799	-0.893	20.210	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	39	LEU	0	0.011	-0.004	18.441	0.027	0.027	0.000	0.000	0.000	0.000
14	A	40	MET	0	-0.028	0.000	22.204	0.016	0.016	0.000	0.000	0.000	0.000
15	A	41	PHE	0	0.021	-0.006	25.374	0.012	0.012	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.020	0.000	21.380	0.012	0.012	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.808	0.917	24.421	0.026	0.026	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.860	-0.916	26.815	0.011	0.011	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.010	0.000	27.341	0.007	0.007	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.027	-0.033	22.473	0.009	0.009	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.790	0.869	28.367	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	48	ASN	0	-0.058	-0.021	31.380	0.002	0.002	0.000	0.000	0.000	0.000
23	A	49	HIS	1	0.772	0.878	30.337	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	50	ASN	0	0.011	0.027	31.195	0.009	0.009	0.000	0.000	0.000	0.000
25	A	51	SER	0	0.000	-0.009	30.660	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	52	ASN	0	0.029	0.001	26.758	0.005	0.005	0.000	0.000	0.000	0.000
27	A	53	VAL	0	-0.033	-0.004	25.729	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.001	0.002	21.359	0.017	0.017	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.011	0.012	22.522	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.030	0.003	19.864	0.005	0.005	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.015	0.002	19.770	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	58	PHE	0	0.067	0.034	18.553	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	59	SER	0	0.037	-0.004	20.665	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.030	-0.014	23.206	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.855	0.924	19.933	0.146	0.146	0.000	0.000	0.000	0.000
36	A	62	ILE	0	0.024	0.037	22.369	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.027	-0.013	25.871	0.002	0.002	0.000	0.000	0.000	0.000
38	A	64	LEU	0	-0.005	-0.003	27.901	0.001	0.001	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.015	-0.003	26.808	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.028	-0.008	29.186	0.001	0.001	0.000	0.000	0.000	0.000
41	A	67	ILE	0	0.006	0.005	31.484	0.003	0.003	0.000	0.000	0.000	0.000
42	A	68	TYR	0	-0.071	-0.054	32.138	0.003	0.003	0.000	0.000	0.000	0.000
43	A	69	GLU	-1	-0.715	-0.818	31.200	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	70	ALA	0	-0.026	0.003	34.381	0.002	0.002	0.000	0.000	0.000	0.000
45	A	71	SER	0	-0.035	-0.021	37.315	0.004	0.004	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.907	-0.953	38.971	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	73	THR	0	-0.015	-0.038	38.256	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	74	SER	0	-0.015	-0.009	35.764	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	75	PHE	0	-0.022	0.000	36.765	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.041	0.013	37.241	0.000	0.000	0.000	0.000	0.000	0.000
51	A	77	ASN	0	-0.044	-0.042	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.001	0.030	41.098	0.003	0.003	0.000	0.000	0.000	0.000
53	A	79	VAL	0	0.017	0.003	40.419	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	80	SER	0	0.031	0.029	40.610	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	ASN	0	-0.006	-0.014	39.927	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	82	THR	0	0.010	-0.007	37.321	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	83	LYS	1	0.811	0.923	35.655	0.068	0.068	0.000	0.000	0.000	0.000
58	A	84	ARG	1	0.913	0.947	34.712	0.044	0.044	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.793	-0.865	34.412	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	86	LEU	0	0.001	-0.003	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.024	0.000	30.150	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.060	-0.022	27.010	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	89	VAL	0	-0.019	0.004	25.551	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	90	ILE	0	0.000	0.021	25.762	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	91	GLN	0	0.038	0.018	22.467	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	92	ASN	0	-0.046	-0.042	25.944	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.803	-0.889	28.776	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.015	0.012	29.539	0.010	0.010	0.000	0.000	0.000	0.000
69	A	95	ILE	0	0.052	0.018	29.544	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.923	-0.955	29.837	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	97	HIS	0	0.002	0.015	22.838	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	98	THR	0	0.004	-0.006	25.193	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.804	0.874	25.296	0.082	0.082	0.000	0.000	0.000	0.000
74	A	100	SER	0	-0.004	-0.018	24.264	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	101	TYR	0	-0.039	-0.035	18.899	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	102	TYR	0	-0.019	-0.044	20.520	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.817	0.901	21.390	0.119	0.119	0.000	0.000	0.000	0.000
78	A	104	GLN	0	-0.020	-0.004	17.026	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	105	LEU	0	0.005	-0.002	16.025	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	106	LEU	0	-0.019	-0.006	16.767	0.012	0.012	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.785	-0.860	18.596	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.069	-0.038	12.859	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.025	0.003	13.845	0.007	0.007	0.000	0.000	0.000	0.000
84	A	110	GLN	0	-0.011	-0.009	14.908	0.061	0.061	0.000	0.000	0.000	0.000
85	A	111	GLN	0	-0.059	-0.008	15.161	0.014	0.014	0.000	0.000	0.000	0.000
86	A	112	ASP	-1	-0.881	-0.927	16.696	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	113	ASN	0	-0.047	-0.034	14.773	0.023	0.023	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.808	0.882	14.006	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.853	-0.908	12.801	0.230	0.230	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.092	-0.071	11.627	0.068	0.068	0.000	0.000	0.000	0.000
91	A	117	ASP	-1	-0.853	-0.900	15.478	0.053	0.053	0.000	0.000	0.000	0.000
92	A	118	LEU	0	0.011	-0.015	15.076	0.032	0.032	0.000	0.000	0.000	0.000
93	A	119	ASN	0	-0.009	0.009	18.573	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.002	-0.012	18.920	0.014	0.014	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.034	0.040	23.066	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	122	THR	0	0.010	-0.016	26.851	0.007	0.007	0.000	0.000	0.000	0.000
97	A	123	ASN	0	-0.008	-0.010	29.365	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	124	PHE	0	0.004	0.000	33.141	0.003	0.003	0.000	0.000	0.000	0.000
99	A	125	PHE	0	0.053	0.030	34.736	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.028	-0.025	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.752	-0.888	42.094	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.810	-0.864	45.837	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	129	PHE	0	-0.072	-0.044	48.416	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.004	0.018	44.267	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.777	-0.860	45.862	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	132	VAL	0	0.047	0.028	39.775	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.052	-0.019	40.905	0.000	0.000	0.000	0.000	0.000	0.000
108	A	134	ASN	0	0.014	-0.007	40.059	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	135	LYS	1	0.954	0.966	38.756	0.045	0.045	0.000	0.000	0.000	0.000
110	A	136	TYR	0	0.040	0.012	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	137	GLN	0	0.036	0.015	35.119	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	138	GLN	0	0.000	0.015	33.629	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	139	ILE	0	-0.020	-0.012	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.026	0.006	30.647	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	141	ASN	0	-0.046	-0.036	29.585	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.010	-0.018	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.039	-0.026	26.411	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	144	TYR	0	-0.051	-0.067	25.404	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	145	HIS	0	-0.034	-0.014	23.803	0.015	0.015	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.006	0.010	26.706	0.010	0.010	0.000	0.000	0.000	0.000
121	A	147	MET	0	-0.022	-0.007	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	148	LEU	0	-0.044	-0.016	33.369	0.000	0.000	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.832	-0.902	36.900	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	150	LYS	1	0.710	0.853	39.350	0.012	0.012	0.000	0.000	0.000	0.000
125	A	151	VAL	0	0.012	0.009	41.520	0.002	0.002	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.040	0.003	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	TYR	0	0.012	-0.011	40.832	0.002	0.002	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.064	-0.033	47.408	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	ASN	0	-0.005	-0.008	49.208	0.002	0.002	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.077	0.035	46.193	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	THR	0	-0.003	-0.003	45.173	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.001	0.005	45.155	0.001	0.001	0.000	0.000	0.000	0.000
133	A	159	THR	0	0.035	0.016	42.292	0.001	0.001	0.000	0.000	0.000	0.000
134	A	160	ALA	0	0.024	0.009	40.945	0.000	0.000	0.000	0.000	0.000	0.000
135	A	161	ALA	0	-0.026	-0.013	40.123	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	THR	0	-0.039	-0.020	39.684	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	ILE	0	0.015	0.011	35.839	0.001	0.001	0.000	0.000	0.000	0.000
138	A	164	ASN	0	0.035	-0.002	35.605	0.002	0.002	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.035	-0.024	35.424	0.006	0.006	0.000	0.000	0.000	0.000
140	A	166	TRP	0	0.038	0.027	30.248	0.004	0.004	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.015	0.007	30.537	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.002	0.008	30.640	0.007	0.007	0.000	0.000	0.000	0.000
143	A	169	GLU	-1	-0.963	-0.977	31.259	0.021	0.021	0.000	0.000	0.000	0.000
144	A	170	HIS	0	0.010	-0.006	28.393	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	171	THR	0	-0.041	-0.039	26.257	0.004	0.004	0.000	0.000	0.000	0.000
146	A	172	ASN	0	-0.015	-0.005	25.463	0.005	0.005	0.000	0.000	0.000	0.000
147	A	173	GLY	0	-0.015	-0.001	28.096	0.007	0.007	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.719	0.838	24.849	-0.121	-0.121	0.000	0.000	0.000	0.000
149	A	175	LEU	0	-0.012	0.000	27.022	0.005	0.005	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.866	0.926	30.216	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.876	-0.941	33.646	0.051	0.051	0.000	0.000	0.000	0.000
152	A	178	ILE	0	-0.042	-0.016	31.231	0.003	0.003	0.000	0.000	0.000	0.000
153	A	179	VAL	0	-0.022	0.008	34.813	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.023	-0.028	38.507	0.002	0.002	0.000	0.000	0.000	0.000
155	A	181	PRO	0	0.062	0.017	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.779	-0.874	45.111	0.018	0.018	0.000	0.000	0.000	0.000
157	A	183	SER	0	-0.113	-0.055	40.164	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.002	-0.013	40.063	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.891	-0.935	43.511	0.004	0.004	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.026	-0.010	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.084	-0.030	42.640	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.007	0.003	43.898	0.000	0.000	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.008	0.001	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.018	-0.009	36.914	0.001	0.001	0.000	0.000	0.000	0.000
165	A	191	LEU	0	-0.014	0.010	31.868	0.000	0.000	0.000	0.000	0.000	0.000
166	A	192	VAL	0	0.002	0.001	32.278	0.003	0.003	0.000	0.000	0.000	0.000
167	A	193	ASN	0	0.010	-0.005	25.370	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	194	VAL	0	0.007	0.000	27.097	0.007	0.007	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.046	-0.001	19.263	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	196	TYR	0	-0.004	-0.002	22.302	0.015	0.015	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.004	-0.011	13.535	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.818	0.903	18.260	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	199	GLY	0	0.053	0.025	14.932	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	200	LEU	0	-0.014	0.004	14.565	0.005	0.005	0.000	0.000	0.000	0.000
175	A	201	TRP	0	0.002	-0.008	11.991	0.096	0.096	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.018	-0.022	7.417	-0.243	-0.243	0.000	0.000	0.000	0.000
177	A	203	TYR	0	0.007	0.011	7.598	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	204	PRO	0	-0.005	0.014	12.525	0.000	0.000	0.000	0.000	0.000	0.000
179	A	205	PHE	0	0.008	0.004	16.025	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.014	-0.006	18.696	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.937	-0.960	22.033	0.231	0.231	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.045	-0.024	24.694	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.032	-0.015	27.561	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.051	-0.031	30.713	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	211	ASN	0	0.022	0.000	25.992	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.018	-0.003	29.005	0.009	0.009	0.000	0.000	0.000	0.000
187	A	213	LYS	1	0.807	0.890	26.611	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	214	PRO	0	0.038	0.012	31.415	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	PHE	0	-0.002	0.019	25.974	0.010	0.010	0.000	0.000	0.000	0.000
190	A	216	TYR	0	-0.030	-0.018	29.950	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	217	GLY	0	0.049	0.018	30.606	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	THR	0	-0.025	-0.033	30.293	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	219	ARG	1	0.796	0.872	31.763	-0.081	-0.081	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.001	0.011	36.096	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.937	0.969	37.766	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.024	0.007	34.857	0.001	0.001	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.052	-0.027	32.823	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	224	ASN	0	-0.019	-0.026	32.785	0.005	0.005	0.000	0.000	0.000	0.000
199	A	225	ALA	0	0.028	0.034	28.255	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	226	GLN	0	0.020	0.005	27.981	0.006	0.006	0.000	0.000	0.000	0.000
201	A	227	TYR	0	-0.029	-0.032	24.450	0.009	0.009	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.039	0.011	18.662	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.765	-0.862	21.129	0.246	0.246	0.000	0.000	0.000	0.000
204	A	230	GLN	0	-0.039	-0.027	14.947	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	ASN	0	-0.002	0.005	17.672	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	232	GLY	0	0.057	0.031	14.009	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	233	GLN	0	-0.028	-0.018	9.838	0.008	0.008	0.000	0.000	0.000	0.000
208	A	234	PHE	0	-0.005	-0.012	8.854	0.324	0.324	0.000	0.000	0.000	0.000
209	A	235	TYR	0	-0.033	-0.044	3.022	-1.285	0.054	0.188	-0.645	-0.882	-0.006
210	A	236	TYR	0	0.000	-0.019	7.980	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.785	-0.895	11.518	0.052	0.052	0.000	0.000	0.000	0.000
212	A	238	ASN	0	-0.089	-0.046	14.159	0.014	0.014	0.000	0.000	0.000	0.000
213	A	239	SER	0	0.086	0.063	16.517	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.007	-0.017	18.223	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	241	ASP	-1	-0.874	-0.917	19.686	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.012	-0.008	17.447	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	243	GLY	0	-0.004	0.012	21.327	0.007	0.007	0.000	0.000	0.000	0.000
218	A	244	ALA	0	-0.027	-0.030	19.793	0.007	0.007	0.000	0.000	0.000	0.000
219	A	245	GLN	0	0.019	0.011	17.740	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.023	-0.024	12.386	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.009	0.012	11.588	0.018	0.018	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.795	0.862	1.995	-21.207	-26.217	12.290	-3.668	-3.612	0.032
223	A	249	LEU	0	-0.009	0.006	9.159	0.280	0.280	0.000	0.000	0.000	0.000
224	A	250	PRO	0	0.014	0.000	5.567	-0.325	-0.325	0.000	0.000	0.000	0.000
225	A	251	TYR	0	0.004	-0.014	7.709	-0.407	-0.407	0.000	0.000	0.000	0.000
226	A	252	ARG	1	0.754	0.837	8.132	-0.436	-0.436	0.000	0.000	0.000	0.000
227	A	253	GLY	0	0.045	0.015	9.923	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.112	-0.056	5.563	0.137	0.137	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.877	0.943	5.912	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.017	0.025	7.315	-0.149	-0.149	0.000	0.000	0.000	0.000
231	A	257	ALA	0	0.040	0.028	6.772	0.476	0.476	0.000	0.000	0.000	0.000
232	A	258	MET	0	-0.051	-0.004	8.767	-0.351	-0.351	0.000	0.000	0.000	0.000
233	A	259	TYR	0	-0.014	-0.031	6.274	0.169	0.169	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.025	-0.027	12.319	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.014	0.003	14.933	0.007	0.007	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.026	-0.004	17.493	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	263	PRO	0	0.015	0.013	20.320	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	264	ASN	0	0.012	0.013	22.158	0.030	0.030	0.000	0.000	0.000	0.000
239	A	265	PRO	0	-0.014	-0.026	24.625	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.913	-0.942	28.189	0.079	0.079	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.086	-0.039	25.691	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	268	THR	0	-0.007	-0.025	27.573	0.009	0.009	0.000	0.000	0.000	0.000
243	A	269	VAL	0	0.061	0.012	24.203	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	270	ASN	0	0.017	0.008	25.647	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	271	GLN	0	0.066	0.065	27.877	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.026	0.023	21.329	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	273	LEU	0	-0.003	-0.002	22.803	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.817	-0.899	24.457	0.001	0.001	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.803	0.893	22.997	0.000	0.000	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.014	0.028	19.284	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	277	ASN	0	-0.002	-0.002	20.686	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	278	SER	0	0.083	0.023	18.453	0.010	0.010	0.000	0.000	0.000	0.000
253	A	279	ALA	0	-0.014	0.004	17.535	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.022	-0.022	17.965	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.015	0.009	14.680	0.012	0.012	0.000	0.000	0.000	0.000
256	A	282	HIS	0	-0.006	0.002	11.959	0.021	0.021	0.000	0.000	0.000	0.000
257	A	283	GLN	0	-0.024	-0.003	13.120	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	284	ALA	0	-0.008	-0.010	14.025	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.002	-0.018	9.756	0.066	0.066	0.000	0.000	0.000	0.000
260	A	286	TRP	0	-0.055	-0.018	9.240	-0.090	-0.090	0.000	0.000	0.000	0.000
261	A	287	TYR	0	-0.080	-0.053	10.833	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	288	MET	0	-0.090	-0.007	8.524	0.042	0.042	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.907	-0.952	7.853	0.068	0.068	0.000	0.000	0.000	0.000
264	A	290	GLU	-1	-0.938	-0.944	5.233	1.669	1.669	0.000	0.000	0.000	0.000
265	A	291	ASN	0	-0.019	-0.012	8.724	-0.230	-0.230	0.000	0.000	0.000	0.000
266	A	292	GLU	-1	-0.819	-0.898	12.273	0.630	0.630	0.000	0.000	0.000	0.000
267	A	293	VAL	0	-0.045	-0.027	13.042	-0.066	-0.066	0.000	0.000	0.000	0.000
268	A	294	ASN	0	-0.023	-0.014	15.739	0.019	0.019	0.000	0.000	0.000	0.000
269	A	295	VAL	0	-0.002	0.007	14.393	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.007	-0.010	17.853	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.012	-0.004	16.548	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.031	-0.006	21.163	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.851	0.907	22.701	-0.218	-0.218	0.000	0.000	0.000	0.000
274	A	300	PHE	0	-0.001	-0.021	19.892	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.806	0.886	23.719	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	302	PHE	0	-0.054	-0.009	23.805	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.797	-0.896	25.904	0.099	0.099	0.000	0.000	0.000	0.000
278	A	304	PHE	0	-0.041	-0.014	27.144	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	305	SER	0	0.051	0.011	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.829	-0.896	31.053	0.028	0.028	0.000	0.000	0.000	0.000
281	A	307	GLN	0	0.028	0.023	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	308	LEU	0	-0.001	-0.011	28.803	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	309	ASN	0	0.021	0.006	32.998	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.784	-0.868	36.037	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.015	0.013	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	312	LEU	0	0.003	0.000	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	313	GLN	0	-0.055	-0.042	33.058	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.043	-0.030	34.608	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	315	VAL	0	-0.043	-0.014	29.459	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	316	GLY	0	-0.020	-0.008	32.422	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	317	ILE	0	-0.059	-0.017	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	318	ARG	1	0.914	0.933	35.097	0.021	0.021	0.000	0.000	0.000	0.000
293	A	319	GLU	-1	-0.814	-0.892	38.821	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	320	ILE	0	-0.002	0.007	34.750	0.002	0.002	0.000	0.000	0.000	0.000
295	A	321	PHE	0	0.003	-0.001	35.219	0.002	0.002	0.000	0.000	0.000	0.000
296	A	322	SER	0	-0.064	-0.036	41.077	0.003	0.003	0.000	0.000	0.000	0.000
297	A	323	GLN	0	0.004	-0.017	44.287	0.000	0.000	0.000	0.000	0.000	0.000
298	A	324	ASN	0	-0.045	-0.034	44.828	0.002	0.002	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.022	0.013	41.274	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	326	SER	0	-0.047	-0.036	42.658	0.002	0.002	0.000	0.000	0.000	0.000
301	A	327	LEU	0	0.010	0.009	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	328	PRO	0	0.026	0.021	41.568	0.000	0.000	0.000	0.000	0.000	0.000
303	A	329	LEU	0	-0.054	-0.010	38.667	0.000	0.000	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.010	-0.002	36.935	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	331	ALA	0	-0.007	-0.003	40.106	0.002	0.002	0.000	0.000	0.000	0.000
306	A	332	ARG	1	0.824	0.889	43.693	0.024	0.024	0.000	0.000	0.000	0.000
307	A	333	GLY	0	0.048	0.032	46.922	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	ARG	1	0.803	0.877	49.192	0.021	0.021	0.000	0.000	0.000	0.000
309	A	335	GLY	0	0.011	0.003	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	336	ALA	0	0.042	0.032	50.014	0.001	0.001	0.000	0.000	0.000	0.000
311	A	337	ARG	1	0.784	0.833	50.992	0.019	0.019	0.000	0.000	0.000	0.000
312	A	338	ASP	-1	-0.847	-0.878	50.906	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.831	-0.895	46.576	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	340	VAL	0	0.010	0.006	44.166	0.002	0.002	0.000	0.000	0.000	0.000
315	A	341	ARG	1	0.882	0.937	41.469	0.012	0.012	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.025	0.008	36.436	0.002	0.002	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.020	0.007	39.689	0.000	0.000	0.000	0.000	0.000	0.000
318	A	344	ARG	1	0.820	0.900	38.596	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.027	0.022	32.135	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	346	PHE	0	-0.015	-0.019	33.085	0.003	0.003	0.000	0.000	0.000	0.000
321	A	347	GLN	0	0.012	0.005	24.794	0.004	0.004	0.000	0.000	0.000	0.000
322	A	348	LYS	1	0.820	0.926	28.757	-0.059	-0.059	0.000	0.000	0.000	0.000
323	A	349	ALA	0	0.035	0.018	23.416	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.021	-0.008	23.997	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	351	ILE	0	-0.033	0.004	18.127	0.008	0.008	0.000	0.000	0.000	0.000
326	A	352	THR	0	0.007	-0.037	20.847	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	353	ILE	0	-0.031	0.015	17.620	0.030	0.030	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.012	-0.025	19.657	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	355	GLU	-1	-0.705	-0.865	19.001	0.307	0.307	0.000	0.000	0.000	0.000
330	A	356	LEU	0	0.022	0.022	18.349	0.052	0.052	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.043	0.013	16.115	0.060	0.060	0.000	0.000	0.000	0.000
332	A	358	SER	0	0.004	-0.001	16.865	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.788	-0.866	18.490	0.154	0.154	0.000	0.000	0.000	0.000
334	A	360	ALA	0	0.028	0.033	18.894	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	361	TYR	0	-0.006	-0.019	20.997	0.008	0.008	0.000	0.000	0.000	0.000
336	A	362	ALA	0	0.015	0.008	22.337	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	363	ALA	0	0.034	0.017	18.748	0.015	0.015	0.000	0.000	0.000	0.000
338	A	364	THR	0	-0.021	-0.012	18.964	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.853	-0.865	14.950	0.434	0.434	0.000	0.000	0.000	0.000
340	A	366	ILE	0	-0.015	-0.018	15.776	0.025	0.025	0.000	0.000	0.000	0.000
341	A	375	ASP	-1	-0.914	-0.977	21.362	0.242	0.242	0.000	0.000	0.000	0.000
342	A	376	GLY	0	-0.015	-0.012	20.175	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	377	VAL	0	-0.048	-0.010	18.295	0.018	0.018	0.000	0.000	0.000	0.000
344	A	378	GLN	0	-0.007	0.006	15.997	-0.051	-0.051	0.000	0.000	0.000	0.000
345	A	379	ILE	0	-0.014	-0.013	18.469	0.026	0.026	0.000	0.000	0.000	0.000
346	A	380	PHE	0	0.037	0.026	16.486	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	381	ASN	0	0.040	0.007	18.855	0.020	0.020	0.000	0.000	0.000	0.000
348	A	382	ALA	0	0.039	0.022	20.544	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	383	ASN	0	-0.006	-0.011	22.544	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	384	ARG	1	0.830	0.906	22.822	-0.200	-0.200	0.000	0.000	0.000	0.000
351	A	385	PRO	0	-0.028	-0.015	24.928	0.016	0.016	0.000	0.000	0.000	0.000
352	A	386	PHE	0	0.003	-0.003	19.846	0.002	0.002	0.000	0.000	0.000	0.000
353	A	387	ILE	0	0.000	0.002	19.055	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	388	PHE	0	0.001	-0.006	16.854	0.032	0.032	0.000	0.000	0.000	0.000
355	A	389	PHE	0	-0.017	-0.011	12.077	-0.036	-0.036	0.000	0.000	0.000	0.000
356	A	390	ILE	0	-0.011	0.005	12.160	0.090	0.090	0.000	0.000	0.000	0.000
357	A	391	GLU	-1	-0.801	-0.881	9.339	-0.590	-0.590	0.000	0.000	0.000	0.000
358	A	392	ASP	-1	-0.696	-0.807	9.616	-0.374	-0.374	0.000	0.000	0.000	0.000
359	A	393	GLU	-1	-0.762	-0.847	4.985	1.872	1.954	-0.001	-0.020	-0.062	0.000
360	A	394	THR	0	-0.066	-0.064	6.684	-0.663	-0.663	0.000	0.000	0.000	0.000
361	A	395	LEU	0	-0.043	-0.033	8.633	0.044	0.044	0.000	0.000	0.000	0.000
362	A	396	GLY	0	0.010	0.022	10.708	0.058	0.058	0.000	0.000	0.000	0.000
363	A	397	THR	0	-0.019	-0.008	12.063	0.091	0.091	0.000	0.000	0.000	0.000
364	A	398	MET	0	0.021	0.011	13.693	0.037	0.037	0.000	0.000	0.000	0.000
365	A	399	LEU	0	0.019	0.010	13.101	0.016	0.016	0.000	0.000	0.000	0.000
366	A	400	PHE	0	0.010	0.016	16.146	0.013	0.013	0.000	0.000	0.000	0.000
367	A	401	ALA	0	0.008	0.001	16.980	0.003	0.003	0.000	0.000	0.000	0.000
368	A	402	GLY	0	0.021	-0.006	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	403	LYS	1	0.786	0.907	21.252	-0.068	-0.068	0.000	0.000	0.000	0.000
370	A	404	ILE	0	-0.020	0.003	22.655	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	405	GLU	-1	-0.761	-0.848	25.135	0.079	0.079	0.000	0.000	0.000	0.000
372	A	406	ASN	0	-0.001	-0.009	28.665	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	407	PRO	0	0.001	0.045	25.680	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	408	VAL	0	0.012	-0.001	27.727	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	409	PHE	0	0.009	0.020	24.406	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)