FMO DATABASE

FMODB ID: ZYZQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3365940.639188
FMO2-HF: Nuclear repulsion	3262687.140353
FMO2-HF: Total energy	-103253.498835
FMO2-MP2: Total energy	-103557.345544

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.
-11.354	-8.039	6.131	-4.431	-5.014	-0.034

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 : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLU	-1	-0.924	-0.962	3.820	-1.897	-0.230	-0.004	-0.810	-0.853	0.003
4	A	5	LEU	0	-0.003	0.014	6.099	0.206	0.206	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.027	-0.004	8.816	0.216	0.216	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.039	0.024	12.532	0.024	0.024	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.049	-0.043	14.796	0.045	0.045	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.002	0.003	12.459	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.031	-0.019	14.639	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.018	-0.044	14.184	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.026	-0.009	14.571	0.038	0.038	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.024	-0.020	15.842	0.034	0.034	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.009	-0.014	18.172	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.824	-0.925	17.826	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.064	-0.019	20.389	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.060	-0.035	24.010	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.013	-0.004	21.357	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.016	0.016	20.672	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.048	0.022	20.847	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.080	-0.036	21.717	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.035	0.009	25.119	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.051	0.002	18.947	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.007	0.005	17.197	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.889	0.948	22.418	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.069	-0.037	25.951	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.038	-0.014	28.896	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.864	-0.920	32.424	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.057	-0.043	35.660	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.015	0.017	38.872	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.020	-0.040	41.279	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.006	0.023	38.752	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.029	-0.012	39.840	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.006	-0.006	37.482	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.006	-0.003	34.340	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.008	-0.014	40.102	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.985	0.987	39.012	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.004	0.012	37.513	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.060	-0.008	36.096	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.057	0.041	28.590	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.033	-0.031	30.506	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.060	0.017	30.949	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.020	0.014	28.019	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.017	0.015	26.773	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.002	-0.016	27.053	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.029	-0.002	27.704	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.030	0.015	23.132	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.015	0.004	22.900	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.024	-0.012	24.790	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.038	-0.017	24.683	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.040	0.026	20.854	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.854	-0.914	20.094	0.240	0.240	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.074	-0.022	21.334	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.017	-0.013	19.604	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.041	-0.005	15.748	0.018	0.018	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.010	0.004	16.719	0.029	0.029	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.046	0.013	16.306	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.018	-0.013	17.613	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.043	-0.001	17.991	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.011	0.006	19.851	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.079	0.043	21.425	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.014	0.013	23.387	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.036	-0.014	22.265	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.012	-0.025	24.338	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.911	-0.946	26.570	0.064	0.064	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.100	-0.052	26.826	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.002	0.005	27.194	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.979	0.987	29.100	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.859	0.931	29.799	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.824	-0.879	31.100	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.020	-0.024	33.025	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.018	0.010	25.065	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.036	0.013	30.190	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.014	-0.022	29.707	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.053	0.013	27.550	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.016	-0.012	26.742	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.924	0.964	25.086	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.014	0.001	24.170	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.032	0.017	22.882	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.002	0.016	19.269	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.864	0.914	19.343	0.028	0.028	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.040	-0.025	18.887	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.006	-0.013	16.365	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.011	0.015	14.838	0.026	0.026	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.005	0.011	14.002	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.022	-0.001	13.832	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.715	-0.853	9.473	0.149	0.149	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.034	0.018	9.427	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.792	0.886	9.675	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.936	-0.964	6.118	1.533	1.533	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.017	-0.002	5.420	0.211	0.211	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.825	-0.862	6.252	-0.851	-0.851	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.018	0.021	5.443	0.029	0.029	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.878	0.938	6.305	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.839	-0.922	8.723	0.757	0.757	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.053	0.028	10.256	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.861	0.918	11.592	-0.377	-0.377	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.035	-0.034	14.344	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.028	0.023	12.864	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.014	-0.038	14.926	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.019	0.009	17.075	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.899	-0.949	17.390	0.071	0.071	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.017	-0.006	16.100	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.005	-0.007	20.210	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.028	-0.028	22.713	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.793	-0.907	23.239	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.026	-0.008	23.113	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.012	-0.017	26.417	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.881	0.947	24.896	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.039	-0.007	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.060	0.017	31.270	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.006	0.014	33.464	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.034	0.008	33.344	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.026	0.011	31.961	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.844	-0.940	29.347	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.006	-0.003	27.965	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.078	-0.021	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.074	0.034	20.711	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.900	0.959	23.179	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.020	-0.043	17.845	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.019	0.018	19.477	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.054	0.022	19.811	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.042	-0.036	19.347	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.038	0.033	15.794	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.796	0.876	13.835	0.159	0.159	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.016	-0.008	7.587	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.033	-0.004	8.763	0.106	0.106	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.007	-0.005	5.396	-0.449	-0.449	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.042	0.006	4.044	-0.128	0.033	0.000	-0.028	-0.133	0.000
129	A	130	GLY	0	-0.013	0.017	6.258	0.427	0.427	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.075	-0.040	7.830	-0.384	-0.384	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.003	-0.015	11.472	-0.136	-0.136	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.032	0.040	8.819	-0.159	-0.159	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.026	0.019	11.138	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.010	-0.005	14.385	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.009	0.026	11.252	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.052	0.020	14.261	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.005	0.005	15.663	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.037	-0.033	17.819	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.028	0.015	16.904	0.022	0.022	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.001	0.016	19.006	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.050	-0.031	21.565	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.024	-0.034	21.631	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.011	0.009	21.058	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.066	-0.035	21.914	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.044	0.022	23.647	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.037	-0.004	21.291	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.003	0.025	18.486	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.016	-0.007	12.627	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.022	0.001	9.510	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.001	-0.017	6.378	0.076	0.076	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.011	0.013	5.374	0.241	0.241	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.026	0.012	6.542	-0.316	-0.316	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.011	-0.024	3.242	-0.525	-0.092	0.023	-0.100	-0.355	0.000
154	A	155	ASN	0	0.003	0.017	1.984	-10.972	-10.083	6.109	-3.510	-3.488	-0.037
155	A	156	VAL	0	-0.005	0.011	3.734	1.348	1.513	0.003	0.017	-0.185	0.000
156	A	157	GLY	0	0.011	0.014	5.527	0.424	0.424	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.040	-0.018	6.696	0.170	0.170	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.036	-0.031	8.547	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.003	0.022	11.282	0.036	0.036	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.798	-0.886	14.201	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.029	-0.011	17.314	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.867	0.900	19.645	0.040	0.040	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.021	0.000	21.249	0.010	0.010	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.042	-0.004	18.804	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.008	-0.005	23.030	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.846	-0.923	25.428	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.003	-0.001	21.363	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.028	0.003	24.528	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.049	-0.027	26.685	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.021	0.026	27.174	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.022	-0.014	23.973	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.063	-0.026	28.352	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.029	0.007	31.625	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.044	-0.021	33.942	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.889	0.942	29.277	0.075	0.075	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.019	-0.003	33.549	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.013	-0.030	34.551	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.054	0.053	32.430	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.030	0.022	28.874	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.009	-0.026	29.157	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.008	0.001	27.263	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.025	0.000	22.837	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.797	-0.889	22.820	-0.212	-0.212	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.019	0.019	23.078	0.010	0.010	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.035	-0.002	21.206	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.041	-0.025	17.363	0.020	0.020	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.028	0.030	19.877	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.069	-0.117	13.826	0.022	0.022	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.820	-0.887	17.449	-0.118	-0.118	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.018	-0.027	11.914	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.020	0.025	13.734	0.014	0.014	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.827	0.919	16.187	0.140	0.140	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.783	-0.834	11.530	-0.140	-0.140	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.026	0.006	9.826	0.076	0.076	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.063	0.017	12.334	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.013	0.002	11.207	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.019	-0.026	8.711	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.036	0.005	11.778	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.054	-0.021	15.158	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.052	-0.025	13.118	0.010	0.010	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.013	-0.015	11.328	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.001	0.023	15.692	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.041	-0.034	16.950	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.044	0.028	13.150	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.044	-0.033	17.440	0.039	0.039	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.009	0.007	13.402	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.856	0.893	16.782	0.278	0.278	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.036	-0.009	17.319	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.026	0.016	18.231	0.018	0.018	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.021	-0.004	19.764	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.048	-0.012	22.196	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.045	-0.014	24.246	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.856	-0.929	26.737	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.880	0.951	29.235	0.049	0.049	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.052	0.017	30.207	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.007	0.019	34.302	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.049	-0.004	36.322	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.032	-0.031	34.943	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.053	0.003	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	TRP	0	0.012	-0.010	24.449	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.000	0.019	23.070	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.003	0.004	18.765	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.044	-0.016	19.332	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.060	0.021	18.069	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.950	-0.975	14.195	-0.329	-0.329	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.027	0.011	13.040	0.030	0.030	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.910	0.954	13.201	0.309	0.309	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.040	0.013	12.940	0.058	0.058	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.048	-0.020	14.730	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.011	0.000	16.338	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.034	0.030	16.350	0.043	0.043	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.027	-0.025	18.059	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.012	0.023	17.246	0.023	0.023	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.872	-0.951	19.650	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.024	-0.036	22.732	0.010	0.010	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.021	0.027	23.647	0.020	0.020	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.090	0.051	25.628	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.099	-0.051	26.704	0.007	0.007	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.001	-0.008	23.025	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.021	0.016	19.762	0.012	0.012	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.937	0.977	24.039	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.071	-0.031	25.014	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.031	0.015	18.400	0.005	0.005	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.022	0.008	21.418	0.017	0.017	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.018	0.014	24.509	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.953	-0.970	28.028	0.007	0.007	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.034	0.018	31.074	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.051	0.021	24.067	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.008	-0.037	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.021	-0.001	28.844	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.019	0.021	30.322	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.006	-0.031	24.724	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.085	-0.032	28.911	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.026	-0.002	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.066	-0.036	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.014	0.005	29.870	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.038	0.007	25.551	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.044	-0.018	25.101	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.017	0.014	23.060	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.016	-0.005	16.157	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.004	-0.008	19.344	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.018	0.013	13.039	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.944	-0.964	14.496	-0.454	-0.454	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.005	0.003	10.479	-0.107	-0.107	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.014	0.021	10.261	0.055	0.055	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.037	0.002	9.722	-0.258	-0.258	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.023	-0.021	10.502	0.063	0.063	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.016	0.011	7.184	-0.102	-0.102	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.016	-0.010	9.769	0.067	0.067	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.018	0.020	12.507	0.023	0.023	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.015	-0.026	15.217	0.011	0.011	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.031	-0.007	18.181	0.011	0.011	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.011	-0.033	20.915	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.006	0.002	24.585	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.028	-0.036	27.638	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.027	0.047	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000

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