FMO DATABASE

FMODB ID: Z6JLN

Calculation Name: 4MYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MYB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2820446.953581
FMO2-HF: Nuclear repulsion	2730700.656973
FMO2-HF: Total energy	-89746.296609
FMO2-MP2: Total energy	-90009.859607

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:SER)

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

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.
-23.276	-13.095	8.806	-7.898	-11.083	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / 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	4	LYS	1	0.832	0.896	3.068	2.565	5.283	0.129	-1.522	-1.324	-0.001
4	A	5	TYR	0	0.000	-0.008	5.666	0.075	0.075	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.016	-0.006	8.732	0.314	0.314	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.017	0.013	11.988	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.002	-0.005	14.685	0.081	0.081	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.030	-0.001	18.259	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.033	0.017	20.917	0.018	0.018	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.048	-0.037	24.505	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.020	0.006	26.626	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.043	0.039	26.839	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.028	-0.031	30.741	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.026	-0.017	32.155	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.792	0.931	32.507	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.089	0.072	31.112	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.054	-0.058	31.691	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.012	0.004	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.888	-0.922	35.001	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.008	-0.001	34.483	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.040	-0.012	30.192	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.983	0.970	30.911	0.019	0.019	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.006	-0.001	26.020	0.012	0.012	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.067	0.017	27.717	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.017	-0.001	30.972	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.920	0.953	31.706	0.109	0.109	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.013	0.009	30.639	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.066	0.021	33.325	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.018	-0.012	32.803	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.015	0.012	34.036	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.930	0.976	27.698	0.130	0.130	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.043	-0.047	28.346	0.017	0.017	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.061	-0.007	26.898	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.057	0.042	22.927	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.791	-0.893	23.494	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.026	-0.030	23.913	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.096	-0.046	20.287	0.016	0.016	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.014	0.008	18.753	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.018	0.023	19.111	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.830	0.898	18.761	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.006	-0.008	13.679	0.029	0.029	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.003	0.008	15.149	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.899	-0.952	16.926	-0.362	-0.362	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.039	-0.030	13.935	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.008	-0.007	11.799	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.048	-0.002	8.206	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.005	-0.009	8.518	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.790	-0.879	6.564	-3.729	-3.729	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.829	0.900	10.088	1.013	1.013	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.040	-0.017	11.532	0.043	0.043	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.057	0.022	11.253	0.038	0.038	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.012	0.003	15.842	0.071	0.071	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.016	0.005	19.333	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.018	-0.018	21.252	0.034	0.034	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.008	0.021	25.102	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.038	0.004	27.730	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.051	-0.038	29.500	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.813	-0.910	30.083	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.049	-0.018	25.109	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.015	0.012	28.805	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	TRP	0	-0.018	-0.029	24.082	0.017	0.017	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.004	0.000	28.280	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.004	-0.007	30.270	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.050	0.007	26.816	0.017	0.017	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.008	-0.021	29.317	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.047	-0.024	25.851	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.023	0.011	22.403	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.028	-0.004	23.815	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.065	0.031	18.888	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.819	-0.907	18.468	-0.526	-0.526	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.821	0.919	13.195	0.700	0.700	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.050	-0.014	15.482	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.021	0.020	15.797	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.004	0.010	18.190	0.030	0.030	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.044	-0.008	19.362	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.045	0.019	21.611	0.026	0.026	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.065	0.036	22.948	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.010	-0.028	23.889	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.937	-0.965	26.159	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.000	-0.016	25.688	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.898	0.929	19.888	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.050	0.040	20.510	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.036	0.024	20.902	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.005	-0.003	21.183	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.003	-0.002	15.734	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.023	-0.030	16.743	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.041	-0.029	17.987	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.002	-0.007	16.028	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.012	-0.016	11.910	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.046	-0.030	13.835	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.053	-0.013	16.184	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.060	-0.011	9.814	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.878	-0.932	12.984	-0.796	-0.796	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.969	-1.000	9.920	-1.358	-1.358	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.743	0.876	7.993	0.198	0.198	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.836	0.885	2.382	3.662	4.217	0.323	-0.354	-0.523	-0.001
97	A	98	ASN	0	0.021	-0.018	6.537	0.038	0.038	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.810	-0.897	2.548	-4.210	-1.131	1.299	-1.956	-2.421	-0.024
99	A	100	ASP	-1	-0.723	-0.808	2.178	-5.572	-4.425	4.036	-2.372	-2.811	-0.016
100	A	101	TRP	0	-0.018	-0.007	2.290	-5.019	-3.924	2.599	-0.892	-2.801	0.014
101	A	102	VAL	0	0.001	0.005	4.865	-0.764	-0.759	-0.001	-0.002	-0.002	0.000
102	A	103	PHE	0	0.028	0.007	7.885	0.290	0.290	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.039	0.041	11.294	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.091	0.030	14.664	0.097	0.097	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.773	-0.870	17.463	0.024	0.024	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.016	0.002	21.277	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.006	-0.023	22.641	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.792	0.891	21.316	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.083	0.046	22.132	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.026	-0.009	24.199	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.011	0.023	19.146	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.001	0.011	21.402	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.072	0.021	15.569	0.015	0.015	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.859	-0.934	16.912	0.193	0.193	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.004	-0.014	17.417	0.047	0.047	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.007	0.012	13.002	0.067	0.067	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.010	0.007	12.761	0.132	0.132	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.854	-0.914	12.846	0.724	0.724	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.006	0.001	12.777	0.116	0.116	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.017	0.005	3.844	-1.032	-0.836	0.000	-0.092	-0.103	0.000
121	A	122	GLU	-1	-0.789	-0.883	9.331	1.975	1.975	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.022	-0.018	11.046	0.172	0.172	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.039	-0.029	9.665	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.804	0.891	5.683	-2.128	-2.128	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.057	-0.035	8.136	0.108	0.108	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.053	-0.020	11.280	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.029	0.004	12.086	0.227	0.227	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.026	-0.024	13.882	0.031	0.031	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.030	0.001	7.567	0.817	0.817	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.057	0.004	9.730	0.103	0.103	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.007	-0.003	12.203	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.035	-0.011	14.402	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.008	0.016	16.904	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.001	-0.008	18.981	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.011	0.012	22.615	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.862	0.934	26.142	-0.227	-0.227	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.071	-0.037	28.634	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.004	-0.016	30.633	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.820	-0.895	33.772	0.112	0.112	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.055	-0.035	35.595	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.081	0.040	32.593	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.875	0.934	36.045	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.039	0.024	34.813	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.044	0.026	38.862	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.007	-0.013	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.957	0.974	43.465	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.014	0.002	44.458	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.041	0.043	45.518	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.006	-0.012	42.704	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.015	-0.006	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.919	0.955	38.918	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.010	-0.003	39.751	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.014	0.024	33.356	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.007	0.005	37.470	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.969	0.983	35.962	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.818	-0.924	33.224	0.177	0.177	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.008	0.005	29.302	0.016	0.016	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.017	-0.003	29.156	0.009	0.009	0.000	0.000	0.000	0.000
159	A	160	TRP	0	0.048	0.016	24.823	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.035	-0.008	27.011	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.069	0.034	21.956	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.058	-0.024	21.575	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.011	-0.007	17.950	0.013	0.013	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.000	-0.026	14.219	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.072	-0.040	14.905	0.038	0.038	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.003	0.013	7.661	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.084	0.037	9.702	0.146	0.146	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.835	0.915	2.807	-9.395	-8.009	0.421	-0.708	-1.098	0.007
169	A	170	LEU	0	0.022	0.009	6.212	-0.188	-0.188	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.041	0.023	7.872	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.055	-0.029	9.807	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.013	0.016	11.029	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.844	-0.914	11.872	-0.300	-0.300	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.850	0.923	12.264	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.030	0.024	15.707	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.006	-0.004	16.623	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.810	-0.887	17.800	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.039	0.008	20.011	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.013	-0.016	20.896	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.033	-0.020	22.561	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.046	-0.049	23.781	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.060	-0.028	25.239	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.048	-0.028	27.704	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.019	0.010	24.875	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.006	0.003	24.298	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.013	-0.002	26.017	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.782	0.905	24.412	-0.180	-0.180	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.043	-0.015	21.356	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.057	-0.028	23.543	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.863	-0.896	20.305	0.198	0.198	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.821	-0.933	12.793	0.372	0.372	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.027	0.009	17.386	0.027	0.027	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.008	-0.030	18.691	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.029	0.009	18.583	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.011	0.000	13.885	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.871	-0.950	17.972	0.256	0.256	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.084	-0.030	21.266	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.006	0.006	15.859	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.000	0.008	20.062	0.015	0.015	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.064	-0.026	14.380	0.031	0.031	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.004	-0.005	17.955	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.007	0.014	15.793	0.069	0.069	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.001	0.012	14.209	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.022	-0.023	17.484	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.008	0.015	16.074	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.860	-0.938	19.400	0.197	0.197	0.000	0.000	0.000	0.000
207	A	208	CYS	0	-0.062	-0.007	21.016	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.053	0.014	22.753	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.883	0.921	25.987	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.923	0.961	27.251	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.030	-0.020	21.049	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.026	0.017	25.199	0.012	0.012	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.866	0.928	24.626	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.006	-0.014	26.752	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.118	-0.060	29.770	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.043	-0.028	32.022	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.969	0.961	35.025	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.834	-0.909	37.201	0.015	0.015	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.763	-0.864	31.634	0.036	0.036	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.051	-0.019	32.770	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.811	-0.896	34.195	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.040	-0.019	30.439	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.013	-0.024	30.476	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.018	-0.015	31.907	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.055	-0.032	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.015	0.020	28.873	0.013	0.013	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.087	-0.036	30.233	-0.014	-0.014	0.000	0.000	0.000	0.000

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