FMO DATABASE

FMODB ID: Q1L3Y

Calculation Name: 4FZN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZN

Chain ID: A

ChEMBL ID:

UniProt ID: Q88A25

Base Structure: X-ray

Registration Date: 2023-03-14

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3371009.28992
FMO2-HF: Nuclear repulsion	3267752.819784
FMO2-HF: Total energy	-103256.470137
FMO2-MP2: Total energy	-103560.030579

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-7.104	-2.752	7.681	-4.637	-7.396	-0.021

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	4	GLU	-1	-0.906	-0.942	3.840	-2.855	-0.685	-0.004	-1.138	-1.028	0.005
4	A	5	LEU	0	-0.005	0.008	6.365	0.218	0.218	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.002	0.003	8.857	0.201	0.201	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.035	0.003	12.600	0.008	0.008	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.048	-0.030	14.657	0.048	0.048	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.028	-0.013	11.874	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.022	-0.012	14.494	0.026	0.026	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.016	-0.010	14.017	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.045	-0.010	14.327	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.027	-0.021	15.723	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.015	-0.005	17.783	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.702	-0.849	18.667	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.065	-0.010	20.429	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.028	-0.037	23.794	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.042	-0.022	21.394	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.023	0.023	20.819	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.000	-0.016	20.698	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.048	-0.016	21.464	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.069	0.041	24.332	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.073	-0.025	18.602	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.014	-0.018	16.681	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.862	0.927	22.115	0.044	0.044	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.002	-0.001	25.820	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.021	-0.009	28.604	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.913	-0.946	32.086	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.046	-0.033	35.115	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.010	0.007	38.273	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.010	-0.026	41.089	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.003	0.031	38.267	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.068	-0.043	39.354	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.037	0.006	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.024	0.008	34.159	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.017	-0.006	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.996	0.995	38.683	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.000	0.018	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.062	-0.018	35.944	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.044	0.041	27.787	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.018	-0.026	30.030	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.045	0.009	30.666	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.016	0.014	27.265	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.020	0.018	26.231	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.005	-0.016	26.602	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.026	-0.009	27.920	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.003	0.004	22.608	0.009	0.009	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.004	0.004	22.748	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.024	-0.007	24.460	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.014	0.024	24.548	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.034	0.016	20.816	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.860	-0.920	19.758	0.175	0.175	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.046	-0.007	20.867	0.019	0.019	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.002	-0.034	19.073	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.044	-0.006	15.737	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.012	-0.001	16.410	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.052	0.008	17.218	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.038	-0.016	18.437	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.031	0.027	17.146	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.041	0.021	19.714	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.057	0.031	21.198	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.026	-0.026	23.393	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.005	0.004	22.127	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.033	-0.036	24.186	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.804	-0.897	26.358	0.055	0.055	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.072	-0.022	26.522	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.021	0.004	27.066	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.855	0.905	28.957	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.828	0.920	28.386	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.789	-0.862	30.287	0.017	0.017	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.002	-0.009	32.934	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.022	0.008	24.666	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.042	0.030	29.777	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.024	-0.031	29.294	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.008	0.003	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.008	-0.026	25.995	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.854	0.931	24.514	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.004	0.000	23.877	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.006	0.022	22.501	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.015	0.012	18.932	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.791	0.886	18.851	0.038	0.038	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.011	-0.029	18.688	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.014	-0.027	16.151	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.015	0.015	14.475	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.022	-0.003	13.852	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.011	-0.002	13.676	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.681	-0.796	9.266	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.004	-0.011	9.180	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.751	0.844	9.987	0.099	0.099	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.873	-0.945	6.180	0.856	0.856	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.001	-0.015	5.317	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.793	-0.833	6.027	-0.896	-0.896	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.024	0.024	5.825	0.080	0.080	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.777	0.860	6.753	0.234	0.234	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.773	-0.868	8.608	0.433	0.433	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.044	0.027	10.061	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.826	0.882	11.543	-0.240	-0.240	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.057	-0.065	14.337	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.016	0.011	12.903	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.024	-0.031	14.894	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.018	0.010	16.992	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.819	-0.838	17.040	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.007	-0.004	15.734	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.015	0.008	20.013	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.039	-0.045	22.533	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.792	-0.893	23.154	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.011	0.010	22.627	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.033	-0.029	26.106	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.860	0.924	24.389	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.036	0.000	29.522	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.040	0.004	31.187	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.013	0.018	33.542	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.021	0.004	32.686	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.032	0.006	31.596	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.779	-0.886	28.317	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.004	0.017	27.274	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.039	-0.011	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.010	0.020	20.122	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.792	0.908	22.398	0.095	0.095	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.035	-0.023	17.348	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.005	0.023	19.682	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.034	0.016	19.769	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.034	-0.030	18.830	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.026	0.015	15.285	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.824	0.899	13.581	0.204	0.204	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.003	-0.004	7.270	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.037	-0.010	8.634	0.085	0.085	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.004	-0.025	5.214	-0.337	-0.337	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.006	0.002	3.626	-0.616	-0.219	0.005	-0.180	-0.222	-0.001
129	A	130	GLY	0	-0.005	0.017	5.652	0.523	0.523	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.057	-0.028	7.418	-0.340	-0.340	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.033	-0.010	10.843	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.003	0.012	8.442	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.028	0.013	10.772	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.015	-0.011	14.049	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.005	0.001	10.956	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.043	0.025	13.629	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.009	0.015	15.256	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.024	-0.018	17.711	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.006	0.010	16.627	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.012	0.013	18.762	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.022	-0.016	21.178	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.014	-0.020	21.473	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.029	0.013	20.416	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.076	-0.041	21.330	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.056	0.025	22.930	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.049	-0.008	20.720	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.009	0.005	17.793	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.025	0.002	12.366	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.025	0.009	9.170	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.028	0.003	6.058	0.030	0.030	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.032	0.020	4.964	0.280	0.280	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.011	0.006	5.816	-0.173	-0.173	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.050	-0.038	2.823	-0.716	-0.102	0.277	-0.218	-0.674	0.000
154	A	155	ASN	0	-0.044	-0.040	2.224	-4.545	-3.311	7.370	-3.405	-5.199	-0.025
155	A	156	VAL	0	-0.011	0.005	3.472	1.323	1.260	0.033	0.304	-0.273	0.000
156	A	157	GLY	0	0.016	0.033	5.035	0.295	0.295	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.041	-0.016	6.138	0.057	0.057	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.030	-0.029	8.454	0.045	0.045	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.000	0.002	11.191	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.793	-0.874	14.026	0.041	0.041	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.037	-0.001	16.785	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.839	0.884	19.432	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.032	-0.009	20.786	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.017	0.002	18.274	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.010	-0.004	22.601	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.868	-0.931	25.423	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.001	-0.004	21.315	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.013	0.009	24.279	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.043	-0.010	26.380	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.051	0.032	26.984	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.003	0.010	23.482	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.066	-0.026	28.051	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.021	0.009	31.244	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.055	-0.032	33.672	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.838	0.896	28.732	0.034	0.034	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.018	0.004	33.746	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.011	-0.002	34.853	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.068	0.044	32.276	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.021	-0.002	28.434	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.015	0.001	29.184	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.044	0.023	26.977	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.034	-0.011	22.661	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.794	-0.862	22.472	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.004	0.007	22.286	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.024	0.000	20.998	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.020	-0.016	16.861	0.013	0.013	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.032	0.024	19.816	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.033	-0.065	13.437	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.739	-0.847	17.236	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.014	-0.007	11.811	0.011	0.011	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.007	0.013	13.633	0.037	0.037	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.748	0.875	15.699	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.788	-0.838	11.190	0.052	0.052	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.048	0.010	9.361	0.087	0.087	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.045	0.009	11.742	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.011	0.010	11.044	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.030	-0.021	8.573	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.065	-0.028	11.508	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.029	-0.018	15.060	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.044	-0.019	11.761	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.029	-0.020	11.145	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.001	0.013	15.478	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.102	-0.065	17.127	0.009	0.009	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.050	0.033	13.276	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.025	-0.016	17.663	0.026	0.026	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.005	0.009	13.261	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.830	0.865	16.359	0.174	0.174	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.013	0.017	16.839	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.001	-0.004	17.885	0.008	0.008	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.020	0.001	19.318	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.049	-0.020	21.879	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.031	-0.016	24.193	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.892	-0.933	26.792	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.887	0.934	29.137	0.018	0.018	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.005	-0.004	29.632	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.015	0.004	33.849	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.075	-0.030	36.113	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.005	-0.012	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.014	0.013	30.031	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	TRP	0	0.037	0.017	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.011	0.006	23.229	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.010	0.015	18.809	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.004	-0.011	19.724	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.029	0.007	18.237	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.821	-0.864	14.333	-0.237	-0.237	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.008	0.011	12.589	0.015	0.015	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.842	0.892	12.560	0.204	0.204	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.033	0.010	12.492	0.048	0.048	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.066	-0.023	14.253	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.015	-0.016	15.753	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.015	0.019	15.948	0.039	0.039	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.017	-0.019	17.751	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.026	0.029	16.569	0.018	0.018	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.819	-0.930	19.085	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.001	-0.006	21.967	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.009	0.048	22.855	0.015	0.015	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.044	0.023	24.902	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.084	-0.065	25.981	0.008	0.008	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.010	-0.003	22.358	0.011	0.011	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.023	0.012	19.257	0.020	0.020	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.904	0.959	23.487	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.051	-0.021	25.042	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.010	0.008	17.733	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.028	0.009	21.151	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.033	0.032	24.216	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.879	-0.953	27.633	0.020	0.020	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.051	-0.014	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.060	0.024	23.305	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.004	-0.019	27.451	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.036	-0.013	28.298	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.012	0.013	29.864	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.029	-0.004	24.044	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.092	-0.049	28.523	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.013	0.004	30.890	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.075	-0.030	27.590	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.028	-0.008	29.551	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.057	0.020	25.188	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.086	-0.049	24.630	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.001	-0.009	22.559	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.043	-0.014	15.824	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.005	-0.001	17.827	0.009	0.009	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.002	0.001	12.463	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.905	-0.951	13.764	-0.357	-0.357	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.010	-0.007	10.153	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.021	0.021	9.838	0.047	0.047	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.007	-0.004	9.007	-0.188	-0.188	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.055	-0.061	9.379	0.080	0.080	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.034	0.017	6.845	-0.086	-0.086	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.012	-0.002	9.757	0.041	0.041	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.018	0.017	12.372	0.033	0.033	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.025	-0.035	15.107	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.034	-0.001	18.352	0.015	0.015	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.011	-0.027	20.964	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.004	0.001	24.728	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.015	-0.005	27.735	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.019	0.020	31.569	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)