FMO DATABASE

FMODB ID: 3965L

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	OptHSide
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	-6590082.920227
FMO2-HF: Nuclear repulsion	6441517.709712
FMO2-HF: Total energy	-148565.210515
FMO2-MP2: Total energy	-149005.645876

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.
-2.071	0.279	0.403	-1.249	-1.504	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 : 0.010 / q_NPA : 0.003

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	0.007	0.011	3.825	-0.641	0.514	-0.004	-0.654	-0.497	0.003
4	A	30	GLN	0	-0.013	-0.010	5.138	0.903	0.903	0.000	0.000	0.000	0.000
5	A	31	GLY	0	-0.009	0.011	8.211	0.432	0.432	0.000	0.000	0.000	0.000
6	A	32	GLN	0	-0.042	-0.027	11.630	0.010	0.010	0.000	0.000	0.000	0.000
7	A	33	ARG	1	0.849	0.886	8.843	1.729	1.729	0.000	0.000	0.000	0.000
8	A	34	GLN	0	0.050	0.063	15.039	0.097	0.097	0.000	0.000	0.000	0.000
9	A	35	ASN	0	0.017	-0.002	16.241	0.063	0.063	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.859	-0.933	19.131	-0.466	-0.466	0.000	0.000	0.000	0.000
11	A	37	PHE	0	0.010	-0.002	22.474	0.030	0.030	0.000	0.000	0.000	0.000
12	A	38	ASP	-1	-0.785	-0.893	19.744	-0.491	-0.491	0.000	0.000	0.000	0.000
13	A	39	LEU	0	0.001	-0.007	18.576	0.032	0.032	0.000	0.000	0.000	0.000
14	A	40	MET	0	-0.023	0.002	22.280	0.034	0.034	0.000	0.000	0.000	0.000
15	A	41	PHE	0	0.029	0.000	25.262	0.026	0.026	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.022	0.002	21.316	0.020	0.020	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.825	0.924	24.568	0.290	0.290	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.888	-0.938	26.678	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.014	0.007	27.305	0.019	0.019	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.029	-0.031	22.236	0.019	0.019	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.786	0.878	28.297	0.191	0.191	0.000	0.000	0.000	0.000
22	A	48	ASN	0	-0.046	-0.009	31.236	0.023	0.023	0.000	0.000	0.000	0.000
23	A	49	HIS	1	0.801	0.901	30.695	0.158	0.158	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.022	-0.001	31.247	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	51	SER	0	0.012	0.003	30.958	0.012	0.012	0.000	0.000	0.000	0.000
26	A	52	ASN	0	0.010	0.001	26.743	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	53	VAL	0	-0.025	-0.001	25.628	0.005	0.005	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.006	-0.004	21.270	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.013	0.017	22.476	0.021	0.021	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.027	0.000	19.641	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	57	PRO	0	-0.007	-0.007	19.314	0.024	0.024	0.000	0.000	0.000	0.000
32	A	58	PHE	0	0.073	0.031	18.058	0.014	0.014	0.000	0.000	0.000	0.000
33	A	59	SER	0	0.019	-0.014	20.182	0.026	0.026	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.016	-0.002	22.826	0.029	0.029	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.860	0.929	19.381	0.534	0.534	0.000	0.000	0.000	0.000
36	A	62	ILE	0	0.036	0.036	21.844	0.021	0.021	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.029	-0.014	25.245	0.026	0.026	0.000	0.000	0.000	0.000
38	A	64	LEU	0	-0.005	-0.003	27.579	0.019	0.019	0.000	0.000	0.000	0.000
39	A	65	THR	0	0.013	0.005	26.494	0.011	0.011	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.031	-0.008	28.620	0.016	0.016	0.000	0.000	0.000	0.000
41	A	67	ILE	0	0.008	0.007	30.990	0.016	0.016	0.000	0.000	0.000	0.000
42	A	68	TYR	0	-0.060	-0.057	31.510	0.015	0.015	0.000	0.000	0.000	0.000
43	A	69	GLU	-1	-0.736	-0.824	30.712	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	70	ALA	0	-0.025	-0.004	33.893	0.010	0.010	0.000	0.000	0.000	0.000
45	A	71	SER	0	-0.018	0.001	36.600	0.011	0.011	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.871	-0.937	38.440	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	73	THR	0	-0.050	-0.021	37.361	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	74	SER	0	-0.026	0.008	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	75	PHE	0	-0.017	0.010	35.960	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.084	0.059	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	77	ASN	0	-0.116	-0.091	37.510	0.001	0.001	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.061	0.037	40.977	0.002	0.002	0.000	0.000	0.000	0.000
53	A	79	VAL	0	0.003	0.001	40.292	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	80	SER	0	0.042	-0.009	40.134	0.005	0.005	0.000	0.000	0.000	0.000
55	A	81	ASN	0	0.030	0.003	39.563	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	82	THR	0	0.071	0.046	36.645	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	83	LYS	1	0.803	0.906	35.341	0.150	0.150	0.000	0.000	0.000	0.000
58	A	84	ARG	1	0.865	0.934	34.558	0.129	0.129	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.720	-0.843	34.325	-0.162	-0.162	0.000	0.000	0.000	0.000
60	A	86	LEU	0	-0.056	-0.012	31.501	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.057	0.010	30.123	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.068	-0.022	26.566	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	89	VAL	0	-0.013	-0.002	25.168	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	90	ILE	0	0.012	0.022	25.429	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	91	GLN	0	0.014	0.010	22.179	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	92	ASN	0	-0.051	-0.042	25.599	0.003	0.003	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.830	-0.903	28.447	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.009	0.000	29.318	0.021	0.021	0.000	0.000	0.000	0.000
69	A	95	ILE	0	0.041	0.008	29.047	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.931	-0.962	28.864	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	97	HIS	0	0.020	0.013	21.952	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	98	THR	0	-0.007	-0.003	24.481	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.811	0.872	24.813	0.168	0.168	0.000	0.000	0.000	0.000
74	A	100	SER	0	0.010	0.000	23.079	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	101	TYR	0	-0.049	-0.031	18.124	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	102	TYR	0	-0.004	-0.044	19.859	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.822	0.905	20.752	0.227	0.227	0.000	0.000	0.000	0.000
78	A	104	GLN	0	-0.034	-0.012	15.860	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	105	LEU	0	0.001	-0.005	15.373	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	106	LEU	0	-0.025	-0.003	16.284	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.776	-0.856	18.082	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.066	-0.029	12.015	0.021	0.021	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.030	-0.003	13.315	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	110	GLN	0	0.012	0.002	14.554	0.047	0.047	0.000	0.000	0.000	0.000
85	A	111	GLN	0	-0.075	-0.010	14.707	0.086	0.086	0.000	0.000	0.000	0.000
86	A	112	ASP	-1	-0.874	-0.920	16.475	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	113	ASN	0	-0.068	-0.057	14.248	0.064	0.064	0.000	0.000	0.000	0.000
88	A	114	LYS	1	0.840	0.891	13.824	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.895	-0.921	12.647	0.303	0.303	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.078	-0.051	11.391	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	117	ASP	-1	-0.852	-0.904	15.437	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	118	LEU	0	0.010	0.000	14.855	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	119	ASN	0	-0.004	-0.003	18.069	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.015	-0.022	18.614	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.033	0.035	22.539	0.012	0.012	0.000	0.000	0.000	0.000
96	A	122	THR	0	0.011	-0.016	26.329	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	ASN	0	-0.004	-0.005	28.796	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	PHE	0	0.009	0.004	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	125	PHE	0	0.070	0.033	34.420	0.005	0.005	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.049	-0.021	38.568	0.000	0.000	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.711	-0.870	41.547	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.810	-0.879	45.216	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	129	PHE	0	-0.095	-0.046	47.696	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.007	0.014	43.563	0.000	0.000	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.852	-0.903	45.654	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	132	VAL	0	0.054	0.027	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	ILE	0	-0.060	-0.018	40.527	0.006	0.006	0.000	0.000	0.000	0.000
108	A	134	ASN	0	0.018	-0.008	39.809	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	135	LYS	1	0.957	0.965	38.325	0.096	0.096	0.000	0.000	0.000	0.000
110	A	136	TYR	0	0.041	0.014	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	137	GLN	0	0.049	0.025	34.829	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	138	GLN	0	-0.015	0.003	33.226	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	139	ILE	0	-0.017	-0.012	31.066	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.014	0.009	30.175	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	141	ASN	0	-0.029	-0.033	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.023	-0.011	28.189	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.025	-0.023	25.919	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	144	TYR	0	-0.048	-0.065	24.756	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	145	HIS	0	-0.048	-0.011	23.122	0.004	0.004	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.002	0.006	26.381	0.001	0.001	0.000	0.000	0.000	0.000
121	A	147	MET	0	-0.021	-0.008	29.252	0.011	0.011	0.000	0.000	0.000	0.000
122	A	148	LEU	0	-0.050	-0.017	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.838	-0.908	36.306	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	150	LYS	1	0.726	0.864	38.873	0.080	0.080	0.000	0.000	0.000	0.000
125	A	151	VAL	0	0.016	0.008	41.125	0.002	0.002	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.053	0.007	43.921	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	TYR	0	-0.008	-0.037	40.645	0.000	0.000	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.080	-0.028	46.894	0.002	0.002	0.000	0.000	0.000	0.000
129	A	155	ASN	0	-0.005	-0.006	48.854	0.003	0.003	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.094	0.039	46.018	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	157	THR	0	-0.008	-0.007	45.045	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.012	-0.002	45.083	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	159	THR	0	0.034	0.023	41.968	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	160	ALA	0	0.022	0.006	40.818	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	161	ALA	0	-0.033	-0.011	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	162	THR	0	-0.045	-0.021	39.360	0.000	0.000	0.000	0.000	0.000	0.000
137	A	163	ILE	0	0.020	0.009	35.621	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	164	ASN	0	0.025	0.001	35.344	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	165	ASN	0	0.003	-0.004	35.055	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	166	TRP	0	0.043	0.037	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.022	0.001	30.149	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.005	-0.004	30.133	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	169	GLU	-1	-0.998	-0.992	30.521	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	170	HIS	0	0.011	0.011	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	171	THR	0	-0.040	-0.028	25.756	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	172	ASN	0	-0.006	0.005	25.728	0.010	0.010	0.000	0.000	0.000	0.000
147	A	173	GLY	0	-0.014	0.001	28.049	0.011	0.011	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.722	0.852	24.717	0.117	0.117	0.000	0.000	0.000	0.000
149	A	175	LEU	0	-0.013	-0.008	26.624	0.001	0.001	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.906	0.947	29.903	0.065	0.065	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.894	-0.953	33.597	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	178	ILE	0	-0.052	-0.032	31.061	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	179	VAL	0	-0.004	0.017	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.034	-0.034	38.193	0.004	0.004	0.000	0.000	0.000	0.000
155	A	181	PRO	0	0.070	0.015	41.792	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.810	-0.887	44.666	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	183	SER	0	-0.107	-0.050	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.006	-0.017	39.878	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.914	-0.942	43.270	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.017	-0.009	45.872	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.093	-0.034	42.381	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.011	0.008	43.540	0.004	0.004	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.013	-0.006	38.314	0.000	0.000	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.007	-0.001	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	191	LEU	0	-0.039	-0.003	31.420	0.000	0.000	0.000	0.000	0.000	0.000
166	A	192	VAL	0	-0.005	-0.005	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	193	ASN	0	0.029	0.003	24.680	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	194	VAL	0	0.014	0.003	26.516	0.007	0.007	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.033	0.002	18.714	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	196	TYR	0	0.000	-0.006	21.700	0.025	0.025	0.000	0.000	0.000	0.000
171	A	197	PHE	0	-0.003	-0.016	13.284	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.816	0.910	18.393	0.089	0.089	0.000	0.000	0.000	0.000
173	A	199	GLY	0	0.055	0.021	14.723	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.008	0.010	14.069	0.014	0.014	0.000	0.000	0.000	0.000
175	A	201	TRP	0	-0.004	-0.006	12.200	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.015	-0.030	7.895	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	203	TYR	0	-0.011	-0.001	8.392	0.066	0.066	0.000	0.000	0.000	0.000
178	A	204	PRO	0	0.009	0.024	13.224	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.004	-0.007	16.248	0.031	0.031	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.012	-0.002	19.109	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.939	-0.960	22.379	0.096	0.096	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.029	-0.014	25.171	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.039	-0.014	27.962	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.035	-0.028	31.178	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	211	ASN	0	0.013	-0.014	26.135	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.019	-0.006	29.147	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	213	LYS	1	0.819	0.909	26.758	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	214	PRO	0	0.053	0.019	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	215	PHE	0	-0.001	0.020	25.531	0.002	0.002	0.000	0.000	0.000	0.000
190	A	216	TYR	0	-0.034	-0.030	29.735	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLY	0	0.039	0.018	30.423	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	218	THR	0	-0.013	-0.020	30.329	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	ARG	1	0.805	0.883	31.586	0.101	0.101	0.000	0.000	0.000	0.000
194	A	220	GLY	0	-0.013	-0.003	35.960	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.946	0.975	37.147	0.028	0.028	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.029	0.009	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.037	-0.011	32.498	0.003	0.003	0.000	0.000	0.000	0.000
198	A	224	ASN	0	-0.030	-0.026	32.747	0.007	0.007	0.000	0.000	0.000	0.000
199	A	225	ALA	0	0.040	0.031	27.981	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	226	GLN	0	0.008	0.003	28.207	0.014	0.014	0.000	0.000	0.000	0.000
201	A	227	TYR	0	-0.042	-0.041	24.173	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.038	0.017	18.789	0.014	0.014	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.784	-0.887	20.967	0.072	0.072	0.000	0.000	0.000	0.000
204	A	230	GLN	0	-0.038	-0.034	15.314	0.067	0.067	0.000	0.000	0.000	0.000
205	A	231	ASN	0	0.008	0.012	17.785	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	232	GLY	0	0.042	0.014	13.884	0.022	0.022	0.000	0.000	0.000	0.000
207	A	233	GLN	0	-0.011	0.006	10.432	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	234	PHE	0	-0.024	-0.016	8.529	0.200	0.200	0.000	0.000	0.000	0.000
209	A	235	TYR	0	-0.040	-0.041	3.889	-0.749	-0.357	0.009	-0.142	-0.259	-0.001
210	A	236	TYR	0	0.008	-0.014	8.203	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.788	-0.897	11.770	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	238	ASN	0	-0.084	-0.028	14.589	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	239	SER	0	0.062	0.040	17.300	0.005	0.005	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.021	-0.012	18.878	0.009	0.009	0.000	0.000	0.000	0.000
215	A	241	ASP	-1	-0.891	-0.931	20.524	-0.245	-0.245	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.004	-0.015	18.102	0.004	0.004	0.000	0.000	0.000	0.000
217	A	243	GLY	0	-0.001	0.018	21.915	0.011	0.011	0.000	0.000	0.000	0.000
218	A	244	ALA	0	-0.004	-0.018	19.927	0.012	0.012	0.000	0.000	0.000	0.000
219	A	245	GLN	0	-0.019	-0.005	17.590	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.008	-0.011	12.472	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.005	0.008	11.737	0.043	0.043	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.829	0.887	2.826	0.376	1.072	0.399	-0.426	-0.669	-0.002
223	A	249	LEU	0	-0.014	0.003	9.036	0.245	0.245	0.000	0.000	0.000	0.000
224	A	250	PRO	0	0.012	0.001	5.948	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	251	TYR	0	0.007	-0.014	7.967	0.187	0.187	0.000	0.000	0.000	0.000
226	A	252	ARG	1	0.762	0.864	8.146	-0.511	-0.511	0.000	0.000	0.000	0.000
227	A	253	GLY	0	0.062	0.017	9.219	-0.162	-0.162	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.115	-0.048	5.094	0.438	0.438	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.882	0.947	5.801	0.300	0.300	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.027	0.036	7.002	-0.441	-0.441	0.000	0.000	0.000	0.000
231	A	257	ALA	0	0.005	0.013	6.553	0.193	0.193	0.000	0.000	0.000	0.000
232	A	258	MET	0	-0.044	-0.010	8.598	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	259	TYR	0	-0.011	-0.034	6.539	0.271	0.271	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.032	-0.025	12.315	0.061	0.061	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.023	0.002	15.235	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.027	-0.005	17.647	0.016	0.016	0.000	0.000	0.000	0.000
237	A	263	PRO	0	0.009	0.009	20.447	0.006	0.006	0.000	0.000	0.000	0.000
238	A	264	ASN	0	0.009	-0.007	22.539	0.025	0.025	0.000	0.000	0.000	0.000
239	A	265	PRO	0	-0.007	-0.019	24.758	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.932	-0.949	28.088	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.092	-0.026	25.930	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	THR	0	-0.003	-0.024	28.024	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	269	VAL	0	0.067	0.013	24.343	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	270	ASN	0	0.027	0.006	25.942	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	271	GLN	0	0.057	0.052	28.177	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.044	0.031	21.616	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	273	LEU	0	0.003	-0.007	23.143	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.855	-0.920	24.854	-0.199	-0.199	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.804	0.909	23.766	0.208	0.208	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.000	0.033	19.666	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	277	ASN	0	0.000	-0.003	21.261	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	SER	0	0.101	0.033	19.047	0.001	0.001	0.000	0.000	0.000	0.000
253	A	279	ALA	0	-0.002	0.007	18.020	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.020	-0.036	18.566	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.003	0.005	15.124	0.007	0.007	0.000	0.000	0.000	0.000
256	A	282	HIS	0	-0.009	-0.002	12.247	-0.084	-0.084	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.000	0.002	13.715	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	284	ALA	0	-0.012	-0.006	14.846	0.010	0.010	0.000	0.000	0.000	0.000
259	A	285	LEU	0	0.007	-0.016	10.336	0.039	0.039	0.000	0.000	0.000	0.000
260	A	286	TRP	0	-0.067	-0.020	10.244	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	287	TYR	0	-0.069	-0.052	11.182	0.067	0.067	0.000	0.000	0.000	0.000
262	A	288	MET	0	-0.100	-0.009	9.210	0.017	0.017	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.901	-0.948	8.710	0.143	0.143	0.000	0.000	0.000	0.000
264	A	290	GLU	-1	-0.928	-0.947	5.664	3.004	3.004	0.000	0.000	0.000	0.000
265	A	291	ASN	0	-0.031	-0.019	9.219	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	292	GLU	-1	-0.829	-0.906	12.457	0.566	0.566	0.000	0.000	0.000	0.000
267	A	293	VAL	0	-0.054	-0.034	13.334	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	294	ASN	0	-0.038	-0.023	15.921	0.007	0.007	0.000	0.000	0.000	0.000
269	A	295	VAL	0	0.002	0.006	14.557	-0.045	-0.045	0.000	0.000	0.000	0.000
270	A	296	THR	0	0.004	0.002	18.027	0.013	0.013	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.012	0.001	16.354	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.039	-0.003	20.952	0.017	0.017	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.849	0.907	22.611	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	300	PHE	0	-0.003	-0.023	19.858	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.861	0.923	23.861	0.058	0.058	0.000	0.000	0.000	0.000
276	A	302	PHE	0	-0.050	-0.012	23.854	0.008	0.008	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.816	-0.910	26.072	-0.120	-0.120	0.000	0.000	0.000	0.000
278	A	304	PHE	0	-0.023	-0.005	26.989	0.009	0.009	0.000	0.000	0.000	0.000
279	A	305	SER	0	0.052	0.014	28.353	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.839	-0.907	30.680	-0.156	-0.156	0.000	0.000	0.000	0.000
281	A	307	GLN	0	0.015	0.013	32.232	0.000	0.000	0.000	0.000	0.000	0.000
282	A	308	LEU	0	0.018	-0.013	28.686	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	ASN	0	0.002	-0.011	32.815	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.814	-0.886	36.058	-0.130	-0.130	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.039	0.021	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	312	LEU	0	0.005	0.001	29.711	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	313	GLN	0	-0.050	-0.030	32.969	0.002	0.002	0.000	0.000	0.000	0.000
288	A	314	GLN	0	-0.059	-0.046	34.620	0.000	0.000	0.000	0.000	0.000	0.000
289	A	315	VAL	0	-0.045	-0.010	29.878	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	316	GLY	0	-0.042	-0.020	32.699	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	317	ILE	0	-0.045	-0.013	30.318	0.002	0.002	0.000	0.000	0.000	0.000
292	A	318	ARG	1	0.925	0.936	34.788	0.144	0.144	0.000	0.000	0.000	0.000
293	A	319	GLU	-1	-0.885	-0.942	38.430	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	320	ILE	0	0.009	0.009	34.355	0.006	0.006	0.000	0.000	0.000	0.000
295	A	321	PHE	0	-0.035	-0.023	34.739	0.003	0.003	0.000	0.000	0.000	0.000
296	A	322	SER	0	-0.032	-0.010	40.512	0.009	0.009	0.000	0.000	0.000	0.000
297	A	323	GLN	0	-0.022	-0.033	43.688	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	324	ASN	0	-0.051	-0.035	44.783	0.008	0.008	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.060	0.000	41.092	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	326	SER	0	0.001	0.004	41.962	0.003	0.003	0.000	0.000	0.000	0.000
301	A	327	LEU	0	-0.016	-0.010	37.822	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	328	PRO	0	0.064	0.035	41.059	0.001	0.001	0.000	0.000	0.000	0.000
303	A	329	LEU	0	-0.058	-0.014	38.194	0.005	0.005	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.039	-0.016	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	331	ALA	0	-0.018	-0.011	39.669	0.005	0.005	0.000	0.000	0.000	0.000
306	A	332	ARG	1	0.921	0.955	43.224	0.080	0.080	0.000	0.000	0.000	0.000
307	A	333	GLY	0	0.064	0.043	46.187	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	ARG	1	0.784	0.859	48.648	0.074	0.074	0.000	0.000	0.000	0.000
309	A	335	GLY	0	0.017	-0.008	51.052	0.001	0.001	0.000	0.000	0.000	0.000
310	A	336	ALA	0	0.038	0.032	49.295	0.000	0.000	0.000	0.000	0.000	0.000
311	A	337	ARG	1	0.777	0.832	50.437	0.070	0.070	0.000	0.000	0.000	0.000
312	A	338	ASP	-1	-0.850	-0.875	50.408	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.882	-0.935	46.369	-0.099	-0.099	0.000	0.000	0.000	0.000
314	A	340	VAL	0	0.016	0.008	43.408	0.001	0.001	0.000	0.000	0.000	0.000
315	A	341	ARG	1	0.940	0.967	41.467	0.105	0.105	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.023	0.011	35.944	0.003	0.003	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.038	-0.008	39.266	0.002	0.002	0.000	0.000	0.000	0.000
318	A	344	ARG	1	0.863	0.929	38.140	0.097	0.097	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.034	0.027	31.612	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	346	PHE	0	-0.005	-0.004	32.873	0.002	0.002	0.000	0.000	0.000	0.000
321	A	347	GLN	0	0.000	-0.003	24.525	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	348	LYS	1	0.831	0.934	28.184	0.121	0.121	0.000	0.000	0.000	0.000
323	A	349	ALA	0	0.038	0.018	23.148	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.028	0.004	24.219	0.015	0.015	0.000	0.000	0.000	0.000
325	A	351	ILE	0	-0.042	-0.008	18.111	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	352	THR	0	-0.021	-0.064	20.946	0.025	0.025	0.000	0.000	0.000	0.000
327	A	353	ILE	0	-0.031	0.011	17.816	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	354	ASN	0	-0.017	-0.030	19.944	0.009	0.009	0.000	0.000	0.000	0.000
329	A	355	GLU	-1	-0.706	-0.869	19.430	0.058	0.058	0.000	0.000	0.000	0.000
330	A	356	LEU	0	0.005	0.017	18.582	0.038	0.038	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.052	0.022	16.301	0.029	0.029	0.000	0.000	0.000	0.000
332	A	358	SER	0	-0.005	-0.009	17.010	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.796	-0.866	18.592	-0.089	-0.089	0.000	0.000	0.000	0.000
334	A	360	ALA	0	0.019	0.035	18.752	0.008	0.008	0.000	0.000	0.000	0.000
335	A	361	TYR	0	-0.013	-0.026	20.905	0.001	0.001	0.000	0.000	0.000	0.000
336	A	362	ALA	0	0.002	-0.002	22.147	0.005	0.005	0.000	0.000	0.000	0.000
337	A	363	ALA	0	0.047	0.022	18.865	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	364	THR	0	-0.037	-0.018	18.813	0.000	0.000	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.886	-0.916	15.498	0.655	0.655	0.000	0.000	0.000	0.000
340	A	366	ILE	0	0.037	0.032	16.580	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	375	ASP	-1	-0.967	-1.005	21.742	0.255	0.255	0.000	0.000	0.000	0.000
342	A	376	GLY	0	-0.009	0.002	20.783	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	377	VAL	0	0.000	0.011	18.408	0.003	0.003	0.000	0.000	0.000	0.000
344	A	378	GLN	0	-0.028	-0.001	16.645	-0.069	-0.069	0.000	0.000	0.000	0.000
345	A	379	ILE	0	0.002	-0.005	18.729	0.015	0.015	0.000	0.000	0.000	0.000
346	A	380	PHE	0	0.032	0.020	16.774	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	381	ASN	0	0.028	-0.005	19.249	0.009	0.009	0.000	0.000	0.000	0.000
348	A	382	ALA	0	0.024	0.015	20.341	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	383	ASN	0	0.009	-0.004	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	384	ARG	1	0.881	0.940	23.435	0.070	0.070	0.000	0.000	0.000	0.000
351	A	385	PRO	0	-0.038	-0.017	24.874	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	386	PHE	0	0.013	0.004	19.807	0.004	0.004	0.000	0.000	0.000	0.000
353	A	387	ILE	0	-0.004	0.000	18.882	0.007	0.007	0.000	0.000	0.000	0.000
354	A	388	PHE	0	0.006	0.003	16.797	0.011	0.011	0.000	0.000	0.000	0.000
355	A	389	PHE	0	-0.016	-0.013	12.110	0.060	0.060	0.000	0.000	0.000	0.000
356	A	390	ILE	0	-0.008	0.015	12.097	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	391	GLU	-1	-0.792	-0.875	9.387	-1.812	-1.812	0.000	0.000	0.000	0.000
358	A	392	ASP	-1	-0.718	-0.820	9.413	-1.535	-1.535	0.000	0.000	0.000	0.000
359	A	393	GLU	-1	-0.757	-0.850	4.540	-4.566	-4.459	-0.001	-0.027	-0.079	0.000
360	A	394	THR	0	-0.060	-0.058	6.335	-0.556	-0.556	0.000	0.000	0.000	0.000
361	A	395	LEU	0	-0.044	-0.035	7.862	0.253	0.253	0.000	0.000	0.000	0.000
362	A	396	GLY	0	-0.001	0.020	10.183	0.182	0.182	0.000	0.000	0.000	0.000
363	A	397	THR	0	-0.015	-0.005	11.671	0.157	0.157	0.000	0.000	0.000	0.000
364	A	398	MET	0	0.028	0.015	13.109	-0.060	-0.060	0.000	0.000	0.000	0.000
365	A	399	LEU	0	0.023	0.012	12.992	0.108	0.108	0.000	0.000	0.000	0.000
366	A	400	PHE	0	0.026	0.025	16.013	0.094	0.094	0.000	0.000	0.000	0.000
367	A	401	ALA	0	0.016	0.004	16.939	-0.068	-0.068	0.000	0.000	0.000	0.000
368	A	402	GLY	0	0.039	0.002	19.441	0.039	0.039	0.000	0.000	0.000	0.000
369	A	403	LYS	1	0.785	0.900	21.254	0.146	0.146	0.000	0.000	0.000	0.000
370	A	404	ILE	0	-0.007	0.007	22.462	0.015	0.015	0.000	0.000	0.000	0.000
371	A	405	GLU	-1	-0.766	-0.860	25.020	-0.117	-0.117	0.000	0.000	0.000	0.000
372	A	406	ASN	0	-0.014	-0.029	28.515	0.017	0.017	0.000	0.000	0.000	0.000
373	A	407	PRO	0	-0.009	0.037	25.694	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	408	VAL	0	0.017	0.012	27.750	0.012	0.012	0.000	0.000	0.000	0.000
375	A	409	PHE	0	0.018	0.015	24.724	-0.007	-0.007	0.000	0.000	0.000	0.000

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