FMO DATABASE

FMODB ID: JL1Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6587269.369894
FMO2-HF: Nuclear repulsion	6438705.539767
FMO2-HF: Total energy	-148563.830127
FMO2-MP2: Total energy	-149004.328157

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.
-2.765	-0.677	0.15	-1.064	-1.176	0

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 : 0.008 / q_NPA : -0.001

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	0.010	0.013	3.825	-0.522	0.581	-0.004	-0.626	-0.474	0.003
4	A	30	GLN	0	-0.011	-0.009	5.499	0.866	0.866	0.000	0.000	0.000	0.000
5	A	31	GLY	0	-0.009	0.009	8.211	0.426	0.426	0.000	0.000	0.000	0.000
6	A	32	GLN	0	-0.029	-0.024	11.630	0.010	0.010	0.000	0.000	0.000	0.000
7	A	33	ARG	1	0.839	0.895	9.117	1.652	1.652	0.000	0.000	0.000	0.000
8	A	34	GLN	0	0.051	0.039	15.039	0.112	0.112	0.000	0.000	0.000	0.000
9	A	35	ASN	0	0.015	0.000	16.434	0.057	0.057	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.877	-0.941	19.129	-0.449	-0.449	0.000	0.000	0.000	0.000
11	A	37	PHE	0	0.022	0.003	22.474	0.029	0.029	0.000	0.000	0.000	0.000
12	A	38	ASP	-1	-0.802	-0.911	19.475	-0.497	-0.497	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.008	-0.015	18.569	0.033	0.033	0.000	0.000	0.000	0.000
14	A	40	MET	0	-0.028	0.004	22.280	0.035	0.035	0.000	0.000	0.000	0.000
15	A	41	PHE	0	0.030	0.003	25.156	0.025	0.025	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.033	0.006	21.271	0.020	0.020	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.828	0.924	24.234	0.293	0.293	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.899	-0.945	26.681	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	45	ILE	0	0.013	0.014	27.275	0.018	0.018	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.031	-0.028	22.381	0.020	0.020	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.846	0.921	28.299	0.190	0.190	0.000	0.000	0.000	0.000
22	A	48	ASN	0	-0.020	0.001	31.239	0.022	0.022	0.000	0.000	0.000	0.000
23	A	49	HIS	1	0.835	0.932	30.767	0.150	0.150	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.042	-0.010	31.248	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	51	SER	0	-0.001	-0.009	30.967	0.011	0.011	0.000	0.000	0.000	0.000
26	A	52	ASN	0	0.021	0.010	26.733	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	53	VAL	0	-0.028	0.001	25.477	0.004	0.004	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.016	-0.008	21.253	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.026	0.020	22.453	0.019	0.019	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.017	0.001	19.584	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.002	-0.005	19.214	0.024	0.024	0.000	0.000	0.000	0.000
32	A	58	PHE	0	0.068	0.027	17.981	0.013	0.013	0.000	0.000	0.000	0.000
33	A	59	SER	0	0.015	-0.006	20.099	0.028	0.028	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.015	-0.003	22.754	0.028	0.028	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.884	0.949	19.393	0.529	0.529	0.000	0.000	0.000	0.000
36	A	62	ILE	0	0.032	0.036	21.913	0.020	0.020	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.030	-0.015	25.150	0.025	0.025	0.000	0.000	0.000	0.000
38	A	64	LEU	0	-0.003	-0.003	27.497	0.019	0.019	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.014	0.004	26.427	0.010	0.010	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.033	-0.007	28.566	0.016	0.016	0.000	0.000	0.000	0.000
41	A	67	ILE	0	0.008	0.009	30.889	0.016	0.016	0.000	0.000	0.000	0.000
42	A	68	TYR	0	-0.036	-0.028	31.379	0.015	0.015	0.000	0.000	0.000	0.000
43	A	69	GLU	-1	-0.730	-0.830	30.651	-0.190	-0.190	0.000	0.000	0.000	0.000
44	A	70	ALA	0	-0.025	-0.004	33.778	0.010	0.010	0.000	0.000	0.000	0.000
45	A	71	SER	0	-0.012	0.005	36.489	0.011	0.011	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.873	-0.950	38.320	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	73	THR	0	-0.111	-0.099	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	74	SER	0	-0.040	-0.009	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	75	PHE	0	-0.022	0.009	35.887	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.057	0.051	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	77	ASN	0	-0.111	-0.096	37.603	0.002	0.002	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.044	0.034	40.883	0.002	0.002	0.000	0.000	0.000	0.000
53	A	79	VAL	0	0.025	0.007	40.054	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	80	SER	0	0.062	0.074	40.265	0.003	0.003	0.000	0.000	0.000	0.000
55	A	81	ASN	0	0.102	0.042	39.438	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	82	THR	0	0.022	0.022	36.548	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	83	LYS	1	0.848	0.918	35.314	0.155	0.155	0.000	0.000	0.000	0.000
58	A	84	ARG	1	0.869	0.934	34.432	0.130	0.130	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.778	-0.896	34.201	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	86	LEU	0	-0.071	-0.019	31.306	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.064	0.028	30.002	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.051	-0.018	26.521	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	89	VAL	0	0.020	0.009	25.046	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.015	0.030	25.305	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	91	GLN	0	0.000	0.013	22.339	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	92	ASN	0	-0.045	-0.038	25.821	0.004	0.004	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.854	-0.929	28.563	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.008	-0.002	29.412	0.017	0.017	0.000	0.000	0.000	0.000
69	A	95	ILE	0	0.049	0.007	29.147	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.949	-0.970	28.671	-0.229	-0.229	0.000	0.000	0.000	0.000
71	A	97	HIS	0	0.030	0.014	21.876	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	98	THR	0	-0.010	-0.005	24.564	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.819	0.883	24.694	0.172	0.172	0.000	0.000	0.000	0.000
74	A	100	SER	0	0.013	0.008	23.164	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	101	TYR	0	-0.018	0.003	18.211	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	102	TYR	0	-0.029	-0.074	19.734	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.875	0.949	20.644	0.237	0.237	0.000	0.000	0.000	0.000
78	A	104	GLN	0	-0.018	-0.005	15.707	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.014	-0.014	15.364	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	106	LEU	0	-0.034	-0.003	16.190	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.833	-0.908	18.008	-0.283	-0.283	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.082	-0.048	11.875	0.018	0.018	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.022	-0.006	13.251	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	110	GLN	0	0.011	0.000	14.492	0.049	0.049	0.000	0.000	0.000	0.000
85	A	111	GLN	0	-0.078	-0.010	14.680	0.088	0.088	0.000	0.000	0.000	0.000
86	A	112	ASP	-1	-0.844	-0.900	16.454	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	113	ASN	0	-0.085	-0.074	14.253	0.062	0.062	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.818	0.890	13.803	-0.318	-0.318	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.865	-0.915	12.694	0.318	0.318	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.092	-0.054	11.265	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	117	ASP	-1	-0.924	-0.957	15.477	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	118	LEU	0	-0.013	-0.008	14.975	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	119	ASN	0	0.015	0.011	18.062	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.025	-0.027	18.649	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.034	0.033	22.495	0.010	0.010	0.000	0.000	0.000	0.000
96	A	122	THR	0	0.008	-0.015	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	ASN	0	0.015	0.003	28.737	0.004	0.004	0.000	0.000	0.000	0.000
98	A	124	PHE	0	0.003	0.000	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	125	PHE	0	0.081	0.037	34.435	0.004	0.004	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.049	-0.019	38.510	0.000	0.000	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.745	-0.895	41.481	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.862	-0.928	45.153	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	129	PHE	0	-0.086	-0.043	47.634	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.002	0.016	43.406	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.849	-0.910	45.578	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	132	VAL	0	0.052	0.024	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.062	-0.018	40.668	0.006	0.006	0.000	0.000	0.000	0.000
108	A	134	ASN	0	0.015	-0.007	39.715	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	135	LYS	1	0.951	0.959	38.220	0.098	0.098	0.000	0.000	0.000	0.000
110	A	136	TYR	0	0.041	0.017	33.692	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	137	GLN	0	0.058	0.021	34.733	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	138	GLN	0	-0.012	0.002	33.486	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	139	ILE	0	-0.028	-0.018	30.949	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.021	0.009	30.074	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	141	ASN	0	-0.030	-0.032	29.077	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.036	-0.010	28.106	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.039	-0.035	25.821	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	144	TYR	0	-0.043	-0.064	24.654	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	145	HIS	0	-0.021	0.011	22.867	0.006	0.006	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.006	0.011	26.305	0.002	0.002	0.000	0.000	0.000	0.000
121	A	147	MET	0	-0.024	-0.011	29.179	0.011	0.011	0.000	0.000	0.000	0.000
122	A	148	LEU	0	-0.061	-0.019	32.748	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.864	-0.928	36.237	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	150	LYS	1	0.788	0.907	38.815	0.080	0.080	0.000	0.000	0.000	0.000
125	A	151	VAL	0	0.025	0.013	41.040	0.002	0.002	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.068	0.042	43.872	0.000	0.000	0.000	0.000	0.000	0.000
127	A	153	TYR	0	0.000	-0.038	40.530	0.000	0.000	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.086	-0.031	46.846	0.002	0.002	0.000	0.000	0.000	0.000
129	A	155	ASN	0	0.001	-0.001	48.779	0.003	0.003	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.103	0.050	45.983	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	157	THR	0	-0.005	-0.008	45.018	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.011	-0.006	45.065	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	159	THR	0	0.016	0.008	41.796	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	160	ALA	0	0.023	0.002	40.795	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	161	ALA	0	-0.036	-0.011	39.813	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	162	THR	0	-0.030	-0.006	39.196	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	ILE	0	0.018	0.008	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	164	ASN	0	0.038	0.010	35.322	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	165	ASN	0	0.002	-0.006	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	166	TRP	0	0.060	0.051	29.563	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.008	-0.002	30.191	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.007	-0.006	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	GLU	-1	-0.996	-0.990	30.528	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	170	HIS	0	-0.009	-0.001	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	171	THR	0	-0.041	-0.028	25.756	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	172	ASN	0	0.016	0.014	25.949	0.010	0.010	0.000	0.000	0.000	0.000
147	A	173	GLY	0	-0.029	-0.006	28.069	0.011	0.011	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.701	0.843	24.606	0.109	0.109	0.000	0.000	0.000	0.000
149	A	175	LEU	0	-0.016	-0.014	26.576	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.930	0.966	29.915	0.058	0.058	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.906	-0.963	33.551	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	178	ILE	0	-0.067	-0.037	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	179	VAL	0	0.006	0.027	34.660	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	THR	0	0.006	-0.004	38.171	0.005	0.005	0.000	0.000	0.000	0.000
155	A	181	PRO	0	0.064	0.008	41.775	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.840	-0.917	44.853	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	183	SER	0	-0.115	-0.048	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.023	-0.027	39.969	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.910	-0.935	43.229	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.037	-0.030	45.821	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.092	-0.033	42.338	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.020	0.017	43.485	0.004	0.004	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.019	-0.010	38.238	0.000	0.000	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.009	0.003	36.364	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	191	LEU	0	-0.042	-0.001	31.433	0.000	0.000	0.000	0.000	0.000	0.000
166	A	192	VAL	0	0.003	-0.003	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	193	ASN	0	0.029	0.002	24.618	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	194	VAL	0	0.020	0.006	26.509	0.008	0.008	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.027	0.000	18.617	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	196	TYR	0	0.002	-0.008	21.695	0.026	0.026	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.002	-0.012	13.421	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.905	0.979	18.405	0.070	0.070	0.000	0.000	0.000	0.000
173	A	199	GLY	0	0.050	0.012	14.781	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.003	0.006	14.147	0.014	0.014	0.000	0.000	0.000	0.000
175	A	201	TRP	0	-0.020	-0.010	12.263	0.003	0.003	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.042	-0.040	7.998	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	203	TYR	0	-0.002	-0.001	8.107	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	204	PRO	0	0.003	0.019	13.217	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.020	-0.011	16.246	0.030	0.030	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.018	0.000	19.104	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.934	-0.959	22.374	0.112	0.112	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.013	-0.006	25.166	0.001	0.001	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.053	-0.021	27.958	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.037	-0.028	31.174	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	211	ASN	0	-0.001	-0.024	26.092	0.001	0.001	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.019	-0.005	29.145	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	213	LYS	1	0.867	0.951	26.672	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	214	PRO	0	0.049	0.016	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	215	PHE	0	-0.006	0.018	25.598	0.003	0.003	0.000	0.000	0.000	0.000
190	A	216	TYR	0	-0.037	-0.030	29.746	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	GLY	0	0.043	0.019	30.426	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	218	THR	0	-0.010	-0.005	30.157	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	ARG	1	0.831	0.907	31.356	0.092	0.092	0.000	0.000	0.000	0.000
194	A	220	GLY	0	-0.016	-0.002	35.963	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.950	0.979	37.150	0.023	0.023	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.031	0.006	34.563	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.020	0.001	32.338	0.002	0.002	0.000	0.000	0.000	0.000
198	A	224	ASN	0	-0.032	-0.025	32.773	0.007	0.007	0.000	0.000	0.000	0.000
199	A	225	ALA	0	0.040	0.032	27.956	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	226	GLN	0	-0.004	-0.005	28.127	0.016	0.016	0.000	0.000	0.000	0.000
201	A	227	TYR	0	-0.038	-0.037	24.196	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.026	0.025	18.782	0.011	0.011	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.813	-0.919	20.964	0.091	0.091	0.000	0.000	0.000	0.000
204	A	230	GLN	0	-0.028	-0.028	15.267	0.064	0.064	0.000	0.000	0.000	0.000
205	A	231	ASN	0	0.006	0.018	17.806	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	232	GLY	0	0.033	0.008	13.884	0.020	0.020	0.000	0.000	0.000	0.000
207	A	233	GLN	0	0.031	0.033	10.599	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	234	PHE	0	-0.031	-0.017	8.525	0.204	0.204	0.000	0.000	0.000	0.000
209	A	235	TYR	0	0.009	0.007	3.701	-1.124	-0.788	0.009	-0.122	-0.223	-0.001
210	A	236	TYR	0	0.006	-0.007	8.211	-0.167	-0.167	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.797	-0.908	11.779	-0.106	-0.106	0.000	0.000	0.000	0.000
212	A	238	ASN	0	-0.054	-0.022	14.599	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	239	SER	0	0.049	0.038	17.319	0.005	0.005	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.027	-0.010	18.888	0.008	0.008	0.000	0.000	0.000	0.000
215	A	241	ASP	-1	-0.937	-0.965	20.554	-0.237	-0.237	0.000	0.000	0.000	0.000
216	A	242	LEU	0	-0.018	-0.033	18.082	0.003	0.003	0.000	0.000	0.000	0.000
217	A	243	GLY	0	-0.001	0.018	21.925	0.010	0.010	0.000	0.000	0.000	0.000
218	A	244	ALA	0	0.004	-0.011	19.918	0.011	0.011	0.000	0.000	0.000	0.000
219	A	245	GLN	0	-0.007	-0.003	17.502	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.020	-0.016	12.449	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.011	0.013	11.822	0.044	0.044	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.821	0.882	3.293	0.513	1.021	0.146	-0.267	-0.388	-0.002
223	A	249	LEU	0	-0.021	-0.002	9.037	0.255	0.255	0.000	0.000	0.000	0.000
224	A	250	PRO	0	-0.004	-0.003	6.014	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	251	TYR	0	0.022	-0.008	8.065	0.168	0.168	0.000	0.000	0.000	0.000
226	A	252	ARG	1	0.894	0.954	8.233	-0.522	-0.522	0.000	0.000	0.000	0.000
227	A	253	GLY	0	0.055	0.018	9.314	-0.166	-0.166	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.117	-0.047	5.126	0.912	0.912	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.916	0.976	5.772	0.249	0.249	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.036	0.040	6.974	-0.456	-0.456	0.000	0.000	0.000	0.000
231	A	257	ALA	0	-0.001	0.010	6.568	0.234	0.234	0.000	0.000	0.000	0.000
232	A	258	MET	0	-0.037	-0.008	8.629	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	259	TYR	0	0.022	0.002	6.771	0.255	0.255	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.033	-0.023	12.317	0.050	0.050	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.026	0.002	15.239	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.027	-0.006	17.652	0.013	0.013	0.000	0.000	0.000	0.000
237	A	263	PRO	0	-0.003	0.003	20.452	0.007	0.007	0.000	0.000	0.000	0.000
238	A	264	ASN	0	0.033	0.004	22.707	0.022	0.022	0.000	0.000	0.000	0.000
239	A	265	PRO	0	-0.028	-0.031	24.765	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.917	-0.945	28.095	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.076	-0.020	25.657	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	THR	0	-0.016	-0.007	28.030	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	269	VAL	0	0.076	0.016	24.345	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	270	ASN	0	0.001	-0.010	25.948	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	271	GLN	0	0.032	0.022	28.183	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.054	0.033	21.623	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	273	LEU	0	-0.005	-0.013	22.986	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.906	-0.946	24.860	-0.187	-0.187	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.842	0.940	23.845	0.192	0.192	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.009	0.040	19.644	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	277	ASN	0	-0.019	-0.018	21.241	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	SER	0	0.097	0.029	19.049	0.001	0.001	0.000	0.000	0.000	0.000
253	A	279	ALA	0	0.000	0.009	18.020	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.001	-0.026	18.565	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.014	0.006	15.096	0.006	0.006	0.000	0.000	0.000	0.000
256	A	282	HIS	0	-0.014	-0.003	12.689	-0.088	-0.088	0.000	0.000	0.000	0.000
257	A	283	GLN	0	-0.016	-0.016	13.714	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	284	ALA	0	-0.010	-0.002	14.845	0.013	0.013	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.001	-0.024	10.289	0.039	0.039	0.000	0.000	0.000	0.000
260	A	286	TRP	0	-0.072	-0.020	10.202	-0.074	-0.074	0.000	0.000	0.000	0.000
261	A	287	TYR	0	-0.041	-0.029	11.181	0.058	0.058	0.000	0.000	0.000	0.000
262	A	288	MET	0	-0.115	-0.007	9.235	0.010	0.010	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.902	-0.950	8.736	0.154	0.154	0.000	0.000	0.000	0.000
264	A	290	GLU	-1	-0.990	-1.001	6.262	2.641	2.641	0.000	0.000	0.000	0.000
265	A	291	ASN	0	-0.046	-0.020	9.227	-0.094	-0.094	0.000	0.000	0.000	0.000
266	A	292	GLU	-1	-0.839	-0.919	12.462	0.587	0.587	0.000	0.000	0.000	0.000
267	A	293	VAL	0	-0.051	-0.029	13.289	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	294	ASN	0	-0.052	-0.036	15.925	0.009	0.009	0.000	0.000	0.000	0.000
269	A	295	VAL	0	0.009	0.011	14.589	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.001	-0.002	18.029	0.009	0.009	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.013	-0.003	16.367	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.053	-0.007	20.952	0.017	0.017	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.887	0.924	22.609	-0.065	-0.065	0.000	0.000	0.000	0.000
274	A	300	PHE	0	-0.004	-0.024	19.822	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.960	0.972	23.925	0.041	0.041	0.000	0.000	0.000	0.000
276	A	302	PHE	0	-0.063	-0.019	23.973	0.008	0.008	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.901	-0.953	26.100	-0.113	-0.113	0.000	0.000	0.000	0.000
278	A	304	PHE	0	0.016	0.006	27.046	0.010	0.010	0.000	0.000	0.000	0.000
279	A	305	SER	0	0.039	0.004	28.342	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.874	-0.936	30.732	-0.157	-0.157	0.000	0.000	0.000	0.000
281	A	307	GLN	0	0.003	0.009	32.192	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	308	LEU	0	0.025	-0.013	28.612	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	ASN	0	-0.006	-0.018	32.757	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.866	-0.938	35.991	-0.129	-0.129	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.050	0.035	31.198	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	312	LEU	0	0.009	-0.002	29.628	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	313	GLN	0	-0.037	-0.020	32.892	0.002	0.002	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.073	-0.026	34.333	0.002	0.002	0.000	0.000	0.000	0.000
289	A	315	VAL	0	-0.031	-0.007	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	316	GLY	0	-0.049	-0.025	32.623	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	317	ILE	0	-0.028	-0.006	30.162	0.002	0.002	0.000	0.000	0.000	0.000
292	A	318	ARG	1	0.941	0.952	34.692	0.143	0.143	0.000	0.000	0.000	0.000
293	A	319	GLU	-1	-0.897	-0.945	38.336	-0.116	-0.116	0.000	0.000	0.000	0.000
294	A	320	ILE	0	0.006	0.007	34.318	0.007	0.007	0.000	0.000	0.000	0.000
295	A	321	PHE	0	-0.038	-0.019	34.694	0.004	0.004	0.000	0.000	0.000	0.000
296	A	322	SER	0	-0.042	-0.020	40.425	0.009	0.009	0.000	0.000	0.000	0.000
297	A	323	GLN	0	-0.023	-0.034	43.594	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	324	ASN	0	-0.018	-0.013	44.883	0.007	0.007	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.043	0.007	40.912	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	326	SER	0	0.019	0.015	41.853	0.003	0.003	0.000	0.000	0.000	0.000
301	A	327	LEU	0	-0.015	-0.011	37.756	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	328	PRO	0	0.067	0.042	40.957	0.001	0.001	0.000	0.000	0.000	0.000
303	A	329	LEU	0	-0.046	-0.014	38.069	0.005	0.005	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.032	-0.011	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	331	ALA	0	-0.021	-0.018	39.570	0.005	0.005	0.000	0.000	0.000	0.000
306	A	332	ARG	1	0.914	0.949	43.129	0.084	0.084	0.000	0.000	0.000	0.000
307	A	333	GLY	0	0.066	0.043	46.088	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	ARG	1	0.769	0.850	48.546	0.074	0.074	0.000	0.000	0.000	0.000
309	A	335	GLY	0	0.016	-0.010	51.128	0.001	0.001	0.000	0.000	0.000	0.000
310	A	336	ALA	0	0.041	0.036	49.483	0.000	0.000	0.000	0.000	0.000	0.000
311	A	337	ARG	1	0.783	0.838	50.610	0.070	0.070	0.000	0.000	0.000	0.000
312	A	338	ASP	-1	-0.859	-0.882	50.339	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.912	-0.946	46.662	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	340	VAL	0	0.015	0.008	43.305	0.001	0.001	0.000	0.000	0.000	0.000
315	A	341	ARG	1	0.949	0.970	41.362	0.103	0.103	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.016	0.008	35.890	0.003	0.003	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.032	-0.006	39.185	0.002	0.002	0.000	0.000	0.000	0.000
318	A	344	ARG	1	0.898	0.956	38.000	0.096	0.096	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.036	0.032	31.503	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	346	PHE	0	-0.018	-0.008	32.826	0.002	0.002	0.000	0.000	0.000	0.000
321	A	347	GLN	0	-0.002	0.000	24.422	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	348	LYS	1	0.867	0.940	28.138	0.118	0.118	0.000	0.000	0.000	0.000
323	A	349	ALA	0	0.032	0.018	23.147	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.014	0.002	24.195	0.016	0.016	0.000	0.000	0.000	0.000
325	A	351	ILE	0	-0.020	0.001	18.100	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	352	THR	0	-0.011	-0.033	21.005	0.022	0.022	0.000	0.000	0.000	0.000
327	A	353	ILE	0	-0.031	0.012	17.868	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.027	-0.032	20.029	0.007	0.007	0.000	0.000	0.000	0.000
329	A	355	GLU	-1	-0.712	-0.877	19.464	0.080	0.080	0.000	0.000	0.000	0.000
330	A	356	LEU	0	0.001	0.018	18.702	0.041	0.041	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.046	0.016	16.388	0.033	0.033	0.000	0.000	0.000	0.000
332	A	358	SER	0	-0.009	-0.006	17.139	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.820	-0.894	18.661	-0.091	-0.091	0.000	0.000	0.000	0.000
334	A	360	ALA	0	-0.004	0.022	18.813	0.007	0.007	0.000	0.000	0.000	0.000
335	A	361	TYR	0	-0.016	-0.034	20.992	0.000	0.000	0.000	0.000	0.000	0.000
336	A	362	ALA	0	0.000	-0.004	22.241	0.004	0.004	0.000	0.000	0.000	0.000
337	A	363	ALA	0	0.041	0.021	19.018	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	364	THR	0	-0.040	-0.020	19.064	0.002	0.002	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.938	-0.970	15.573	0.654	0.654	0.000	0.000	0.000	0.000
340	A	366	ILE	0	0.010	0.015	16.679	0.009	0.009	0.000	0.000	0.000	0.000
341	A	375	ASP	-1	-0.961	-1.003	21.863	0.271	0.271	0.000	0.000	0.000	0.000
342	A	376	GLY	0	-0.018	-0.002	20.791	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	377	VAL	0	0.016	0.022	18.408	0.004	0.004	0.000	0.000	0.000	0.000
344	A	378	GLN	0	-0.033	-0.006	16.814	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	379	ILE	0	0.004	0.000	18.735	0.016	0.016	0.000	0.000	0.000	0.000
346	A	380	PHE	0	0.023	0.017	16.876	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	381	ASN	0	0.019	-0.011	19.254	0.009	0.009	0.000	0.000	0.000	0.000
348	A	382	ALA	0	0.029	0.022	20.368	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	383	ASN	0	0.003	-0.009	22.419	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	384	ARG	1	0.917	0.957	23.999	0.053	0.053	0.000	0.000	0.000	0.000
351	A	385	PRO	0	-0.040	-0.020	24.876	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	386	PHE	0	0.001	-0.001	19.742	0.004	0.004	0.000	0.000	0.000	0.000
353	A	387	ILE	0	0.001	0.004	18.709	0.006	0.006	0.000	0.000	0.000	0.000
354	A	388	PHE	0	0.014	0.004	16.752	0.013	0.013	0.000	0.000	0.000	0.000
355	A	389	PHE	0	-0.023	-0.017	12.219	0.054	0.054	0.000	0.000	0.000	0.000
356	A	390	ILE	0	-0.004	0.018	12.074	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	391	GLU	-1	-0.791	-0.885	9.023	-1.883	-1.883	0.000	0.000	0.000	0.000
358	A	392	ASP	-1	-0.718	-0.829	9.372	-1.556	-1.556	0.000	0.000	0.000	0.000
359	A	393	GLU	-1	-0.761	-0.880	4.247	-4.869	-4.728	-0.001	-0.049	-0.091	0.000
360	A	394	THR	0	-0.063	-0.045	6.276	-0.568	-0.568	0.000	0.000	0.000	0.000
361	A	395	LEU	0	-0.035	-0.033	7.800	0.261	0.261	0.000	0.000	0.000	0.000
362	A	396	GLY	0	-0.021	0.011	10.061	0.188	0.188	0.000	0.000	0.000	0.000
363	A	397	THR	0	-0.032	-0.012	11.551	0.168	0.168	0.000	0.000	0.000	0.000
364	A	398	MET	0	0.036	0.022	13.030	-0.058	-0.058	0.000	0.000	0.000	0.000
365	A	399	LEU	0	0.020	0.012	12.915	0.109	0.109	0.000	0.000	0.000	0.000
366	A	400	PHE	0	0.030	0.022	15.984	0.093	0.093	0.000	0.000	0.000	0.000
367	A	401	ALA	0	0.018	0.000	16.909	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	402	GLY	0	0.030	-0.004	19.416	0.037	0.037	0.000	0.000	0.000	0.000
369	A	403	LYS	1	0.791	0.912	21.255	0.140	0.140	0.000	0.000	0.000	0.000
370	A	404	ILE	0	-0.011	0.009	22.470	0.014	0.014	0.000	0.000	0.000	0.000
371	A	405	GLU	-1	-0.756	-0.890	25.020	-0.111	-0.111	0.000	0.000	0.000	0.000
372	A	406	ASN	0	-0.054	-0.047	28.516	0.016	0.016	0.000	0.000	0.000	0.000
373	A	407	PRO	0	-0.012	0.028	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	408	VAL	0	0.041	0.023	27.748	0.012	0.012	0.000	0.000	0.000	0.000
375	A	409	PHE	0	0.002	0.005	24.801	-0.006	-0.006	0.000	0.000	0.000	0.000

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