FMO DATABASE

FMODB ID: 5J99Z

Calculation Name: 3BWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4DA73

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4258645.514474
FMO2-HF: Nuclear repulsion	4143212.69783
FMO2-HF: Total energy	-115432.816644
FMO2-MP2: Total energy	-115765.574874

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-11.417	-7.288	0.69	-2.405	-2.413	-0.019

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.022

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	14	LEU	0	-0.023	0.005	3.778	1.143	2.968	-0.013	-0.864	-0.948	0.001
4	A	15	ILE	0	0.014	-0.005	4.185	-0.933	-0.873	-0.001	-0.030	-0.028	0.000
5	A	16	SER	0	-0.043	-0.043	6.942	0.387	0.387	0.000	0.000	0.000	0.000
6	A	17	GLY	0	-0.038	-0.015	10.260	0.099	0.099	0.000	0.000	0.000	0.000
7	A	18	GLY	0	-0.043	-0.018	10.424	0.174	0.174	0.000	0.000	0.000	0.000
8	A	19	TRP	0	-0.034	-0.030	11.388	0.197	0.197	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.071	0.036	8.882	-0.314	-0.314	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.823	0.879	10.767	1.232	1.232	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.777	-0.856	12.104	-0.791	-0.791	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.869	-0.938	14.418	-0.667	-0.667	0.000	0.000	0.000	0.000
13	A	24	ASN	0	0.000	-0.031	15.480	0.132	0.132	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.879	-0.937	17.355	-0.216	-0.216	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.018	0.002	19.585	0.043	0.043	0.000	0.000	0.000	0.000
16	A	27	TRP	0	-0.037	-0.016	21.484	0.035	0.035	0.000	0.000	0.000	0.000
17	A	28	PRO	0	0.023	0.015	21.435	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	29	GLY	0	-0.057	-0.022	21.565	0.012	0.012	0.000	0.000	0.000	0.000
19	A	30	GLN	0	-0.060	-0.035	21.266	0.014	0.014	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.013	0.011	17.025	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	32	MET	0	-0.013	0.018	17.621	0.024	0.024	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.018	-0.016	15.233	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.003	0.008	14.472	0.117	0.117	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.819	0.903	13.682	0.632	0.632	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.002	-0.009	8.837	0.097	0.097	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.935	-0.949	12.123	-0.801	-0.801	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.941	0.973	10.961	0.633	0.633	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.028	0.033	5.090	0.162	0.162	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.093	-0.048	8.433	0.272	0.272	0.000	0.000	0.000	0.000
30	A	41	TYR	0	-0.012	-0.015	8.184	0.350	0.350	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.809	-0.902	2.553	-13.055	-10.997	0.705	-1.489	-1.274	-0.020
32	A	43	ALA	0	-0.038	-0.005	4.259	0.774	0.960	-0.001	-0.022	-0.163	0.000
33	A	44	PRO	0	0.015	0.009	6.208	-0.272	-0.272	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.014	-0.022	9.150	0.104	0.104	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.852	0.917	12.576	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.105	-0.060	15.577	0.028	0.028	0.000	0.000	0.000	0.000
37	A	48	GLN	0	-0.008	0.005	13.755	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	49	HIS	0	-0.051	-0.022	4.982	1.039	1.039	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.002	0.021	9.579	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	51	THR	0	-0.021	-0.030	6.286	0.011	0.011	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.012	0.000	8.636	0.186	0.186	0.000	0.000	0.000	0.000
42	A	53	PHE	0	-0.021	-0.025	9.300	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.818	-0.879	11.192	-0.520	-0.520	0.000	0.000	0.000	0.000
44	A	55	SER	0	-0.027	-0.036	13.524	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.782	-0.899	15.646	-0.623	-0.623	0.000	0.000	0.000	0.000
46	A	57	PRO	0	0.049	0.027	17.750	0.062	0.062	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.848	0.928	20.738	0.482	0.482	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.040	-0.012	21.376	0.036	0.036	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.016	-0.011	22.374	0.001	0.001	0.000	0.000	0.000	0.000
50	A	61	TRP	0	-0.008	-0.023	19.216	0.015	0.015	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.027	0.043	19.587	0.017	0.017	0.000	0.000	0.000	0.000
52	A	63	THR	0	0.014	-0.008	15.122	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.028	-0.019	13.724	0.086	0.086	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.022	-0.019	13.002	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.021	-0.016	10.788	0.058	0.058	0.000	0.000	0.000	0.000
56	A	67	LEU	0	-0.006	-0.002	11.445	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.838	-0.929	11.819	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.033	-0.009	10.963	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	70	CYS	0	-0.066	-0.037	11.775	0.031	0.031	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.006	-0.021	14.589	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.087	-0.033	15.871	0.130	0.130	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.025	0.006	17.150	0.060	0.060	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.017	-0.022	17.297	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.804	-0.912	19.415	-0.402	-0.402	0.000	0.000	0.000	0.000
65	A	76	TYR	0	-0.117	-0.035	21.926	0.049	0.049	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.789	-0.888	22.470	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.715	-0.809	22.651	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.012	-0.012	24.221	0.023	0.023	0.000	0.000	0.000	0.000
69	A	80	VAL	0	-0.037	-0.010	27.521	0.024	0.024	0.000	0.000	0.000	0.000
70	A	81	TYR	0	0.000	-0.047	24.950	0.021	0.021	0.000	0.000	0.000	0.000
71	A	82	HIS	0	-0.011	-0.025	23.296	0.024	0.024	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.772	-0.875	28.490	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.002	0.007	31.307	0.017	0.017	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.023	0.023	28.004	0.018	0.018	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.009	0.017	31.868	0.014	0.014	0.000	0.000	0.000	0.000
76	A	87	HIS	0	0.000	-0.007	33.474	0.020	0.020	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.009	-0.008	35.420	0.008	0.008	0.000	0.000	0.000	0.000
78	A	89	SER	0	-0.040	-0.017	35.277	0.011	0.011	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.031	0.012	36.400	0.009	0.009	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.015	0.008	39.553	0.008	0.008	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.021	-0.020	40.895	0.003	0.003	0.000	0.000	0.000	0.000
82	A	93	HIS	0	0.010	0.020	42.351	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.002	-0.010	44.191	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.818	0.883	46.315	0.034	0.034	0.000	0.000	0.000	0.000
85	A	96	PRO	0	-0.003	0.016	40.960	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.797	-0.873	42.424	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.867	0.936	38.680	0.012	0.012	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.020	0.004	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.016	0.000	33.088	0.006	0.006	0.000	0.000	0.000	0.000
90	A	101	ILE	0	0.005	0.000	28.331	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.027	-0.017	27.621	0.011	0.011	0.000	0.000	0.000	0.000
92	A	103	GLY	0	0.024	0.012	24.448	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.070	0.017	24.302	0.010	0.010	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.000	0.000	21.717	0.007	0.007	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.835	-0.926	20.130	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	107	GLY	0	-0.007	-0.018	21.750	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.058	0.022	24.632	0.009	0.009	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.012	-0.010	26.175	0.009	0.009	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.022	-0.013	28.334	0.011	0.011	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.734	0.834	26.779	0.210	0.210	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.752	-0.823	30.416	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.001	-0.008	32.736	0.009	0.009	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.038	-0.016	32.457	0.008	0.008	0.000	0.000	0.000	0.000
104	A	115	ARG	1	0.806	0.891	32.444	0.144	0.144	0.000	0.000	0.000	0.000
105	A	116	HIS	0	-0.016	-0.013	37.449	0.011	0.011	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.004	-0.009	40.229	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.059	-0.039	42.822	0.003	0.003	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.037	0.001	37.646	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.965	-0.979	41.117	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	121	HIS	0	-0.076	-0.051	36.629	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	CYS	0	-0.008	-0.004	33.309	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.778	-0.833	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	LEU	0	0.023	0.015	26.037	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.041	-0.021	28.047	0.013	0.013	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.769	-0.878	22.410	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.021	-0.011	20.769	0.021	0.021	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.784	-0.870	16.237	0.134	0.134	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.013	-0.008	19.464	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.875	-0.956	13.684	0.394	0.394	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.057	0.023	14.746	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	132	MET	0	-0.039	0.011	16.469	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.879	-0.924	17.768	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.018	0.011	12.874	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	135	SER	0	0.023	-0.002	16.090	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	136	LYS	1	0.807	0.886	18.696	0.004	0.004	0.000	0.000	0.000	0.000
126	A	137	GLN	0	-0.104	-0.030	16.302	0.016	0.016	0.000	0.000	0.000	0.000
127	A	138	HIS	0	-0.014	-0.023	13.778	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	139	PHE	0	0.053	0.033	15.575	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	140	PRO	0	0.020	0.023	20.522	0.036	0.036	0.000	0.000	0.000	0.000
130	A	141	GLN	0	-0.043	-0.045	23.753	0.036	0.036	0.000	0.000	0.000	0.000
131	A	142	ILE	0	-0.019	0.017	21.098	0.016	0.016	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.037	0.018	22.503	0.030	0.030	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.925	0.965	24.626	0.141	0.141	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.009	-0.013	27.861	0.012	0.012	0.000	0.000	0.000	0.000
135	A	146	LEU	0	-0.005	0.004	23.650	0.014	0.014	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.051	-0.018	28.289	0.015	0.015	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.808	-0.887	30.653	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	149	PRO	0	-0.007	-0.012	33.754	0.006	0.006	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.792	0.898	36.766	0.067	0.067	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.006	0.006	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.057	-0.022	33.234	0.009	0.009	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.016	0.003	26.448	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.790	0.873	28.825	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.038	0.022	22.850	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	156	GLY	0	-0.039	-0.030	25.722	0.019	0.019	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.800	-0.903	26.377	0.053	0.053	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.058	0.027	27.702	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.028	-0.019	28.396	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.044	-0.031	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.024	-0.007	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.007	0.006	33.381	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.924	0.974	34.770	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.058	-0.025	35.370	0.005	0.005	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.031	0.002	37.161	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.016	0.012	39.732	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.804	-0.908	42.724	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	ASN	0	-0.086	-0.045	44.883	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	169	THR	0	-0.005	0.008	40.765	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.063	-0.073	37.086	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.811	-0.894	41.061	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.022	-0.004	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.005	0.000	34.254	0.005	0.005	0.000	0.000	0.000	0.000
163	A	174	ILE	0	0.002	-0.002	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.023	-0.021	28.737	0.007	0.007	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.782	-0.869	25.265	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	177	THR	0	0.009	-0.016	23.672	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	178	THR	0	0.065	0.008	23.369	0.013	0.013	0.000	0.000	0.000	0.000
168	A	179	ASH	0	-0.054	-0.119	22.035	0.037	0.037	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.042	0.075	19.510	0.029	0.029	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.264	0.187	21.850	0.009	0.009	0.000	0.000	0.000	0.000
171	A	182	GLY	0	-0.041	0.083	25.393	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.030	-0.053	27.741	0.011	0.011	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.157	-0.203	30.141	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	SER	0	-0.067	0.020	30.500	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.920	0.968	28.534	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.037	-0.033	26.445	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	PHE	0	-0.037	-0.006	26.258	0.011	0.011	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.093	0.058	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.932	-0.972	33.396	0.007	0.007	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.008	-0.014	35.845	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	192	PHE	0	0.040	0.030	30.864	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	TYR	0	0.026	-0.032	31.539	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.853	0.925	36.780	0.006	0.006	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.802	-0.906	37.056	0.017	0.017	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.010	-0.011	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.007	0.013	37.856	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	198	ARG	1	0.729	0.850	40.643	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	199	ILE	0	-0.023	0.002	36.818	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.004	0.027	38.984	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.860	0.926	42.271	0.030	0.030	0.000	0.000	0.000	0.000
191	A	202	PRO	0	-0.008	-0.014	45.501	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.849	-0.914	47.304	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.033	0.003	43.195	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.013	-0.010	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	CYS	0	0.007	-0.005	35.523	0.004	0.004	0.000	0.000	0.000	0.000
196	A	207	CYS	0	-0.060	-0.005	33.502	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	208	ASN	0	0.070	0.047	29.742	0.017	0.017	0.000	0.000	0.000	0.000
198	A	209	GLN	0	0.034	0.070	23.687	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	210	GLY	0	-0.016	-0.022	29.037	0.014	0.014	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.730	-0.862	24.501	-0.250	-0.250	0.000	0.000	0.000	0.000
201	A	212	SER	0	0.008	0.020	27.077	0.009	0.009	0.000	0.000	0.000	0.000
202	A	213	ILE	0	-0.035	-0.030	28.859	0.012	0.012	0.000	0.000	0.000	0.000
203	A	214	TRP	0	-0.061	-0.045	29.326	0.018	0.018	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.009	0.006	24.416	0.006	0.006	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.798	-0.904	27.720	-0.128	-0.128	0.000	0.000	0.000	0.000
206	A	217	LEU	0	0.021	0.018	29.738	0.010	0.010	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.901	-0.959	32.696	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.031	0.001	27.930	0.018	0.018	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.001	0.008	31.393	0.013	0.013	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.815	-0.897	33.604	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.829	0.907	33.515	0.088	0.088	0.000	0.000	0.000	0.000
212	A	223	MET	0	0.012	0.026	30.198	0.006	0.006	0.000	0.000	0.000	0.000
213	A	224	SER	0	0.029	0.013	34.904	0.009	0.009	0.000	0.000	0.000	0.000
214	A	225	ARG	1	0.808	0.892	37.777	0.065	0.065	0.000	0.000	0.000	0.000
215	A	226	PHE	0	0.072	0.046	35.534	0.006	0.006	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.026	0.012	34.624	0.007	0.007	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.877	0.929	39.041	0.067	0.067	0.000	0.000	0.000	0.000
218	A	229	GLU	-1	-0.945	-0.972	41.528	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	230	THR	0	-0.119	-0.060	39.613	0.007	0.007	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.017	0.000	42.196	0.006	0.006	0.000	0.000	0.000	0.000
221	A	232	PHE	0	-0.019	0.005	39.318	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	ALA	0	-0.007	0.015	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	SER	0	-0.055	-0.032	44.552	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	VAL	0	-0.002	0.000	38.071	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	GLN	0	-0.066	-0.019	39.824	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.028	-0.035	31.184	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.018	0.011	35.350	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	LEU	0	-0.014	-0.023	32.472	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	240	MET	0	-0.010	0.001	29.557	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	HIS	0	-0.025	-0.013	30.471	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	242	VAL	0	0.027	0.012	24.106	0.003	0.003	0.000	0.000	0.000	0.000
232	A	243	PRO	0	-0.035	-0.024	24.798	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.025	-0.041	19.809	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	245	TYR	0	0.005	-0.006	20.409	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.028	0.016	20.014	0.019	0.019	0.000	0.000	0.000	0.000
236	A	247	CYS	0	-0.102	-0.040	22.373	0.002	0.002	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.024	0.019	25.259	0.019	0.019	0.000	0.000	0.000	0.000
238	A	249	SER	0	-0.067	-0.062	26.832	0.019	0.019	0.000	0.000	0.000	0.000
239	A	250	ILE	0	0.059	0.057	24.400	0.010	0.010	0.000	0.000	0.000	0.000
240	A	251	GLY	0	0.035	0.003	27.973	0.009	0.009	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.024	-0.010	29.803	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.014	0.001	32.263	0.005	0.005	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.023	0.011	35.103	0.004	0.004	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.024	-0.022	37.091	0.003	0.003	0.000	0.000	0.000	0.000
245	A	256	SER	0	0.010	0.009	39.980	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.823	0.900	43.331	0.022	0.022	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.824	0.900	45.056	0.036	0.036	0.000	0.000	0.000	0.000
248	A	259	ALA	0	0.038	0.000	48.068	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	260	GLY	0	-0.022	-0.016	49.933	0.002	0.002	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.043	-0.006	46.134	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.790	-0.861	46.740	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.039	0.009	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.058	-0.037	42.807	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	265	LYS	1	0.824	0.892	43.894	0.071	0.071	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.006	0.010	43.286	0.003	0.003	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.034	-0.002	45.115	0.004	0.004	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.770	0.870	42.019	0.072	0.072	0.000	0.000	0.000	0.000
258	A	269	PRO	0	0.018	0.019	44.629	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	270	VAL	0	0.064	0.020	39.840	0.002	0.002	0.000	0.000	0.000	0.000
260	A	271	GLU	-1	-0.807	-0.881	43.220	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.944	-0.953	45.668	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	273	MET	0	-0.086	-0.041	42.730	0.005	0.005	0.000	0.000	0.000	0.000
263	A	274	PRO	0	-0.025	-0.025	43.760	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	275	PHE	0	0.038	0.013	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	ALA	0	0.024	0.025	39.319	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	277	LYS	1	0.924	0.944	39.950	0.100	0.100	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.913	-0.941	36.240	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.094	-0.031	34.905	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	280	LYS	1	0.828	0.902	30.835	0.187	0.187	0.000	0.000	0.000	0.000
270	A	281	TYR	0	-0.038	-0.032	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	282	TYR	0	-0.040	-0.048	34.268	0.009	0.009	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.814	-0.901	36.457	-0.125	-0.125	0.000	0.000	0.000	0.000
273	A	284	SER	0	-0.015	-0.074	40.243	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	GLU	-1	-0.878	-0.922	43.029	-0.094	-0.094	0.000	0.000	0.000	0.000
275	A	286	MET	0	-0.009	-0.001	36.012	0.000	0.000	0.000	0.000	0.000	0.000
276	A	287	HIS	0	-0.021	0.015	39.158	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	288	LYS	1	0.769	0.864	40.298	0.095	0.095	0.000	0.000	0.000	0.000
278	A	289	ALA	0	-0.039	-0.016	40.367	0.002	0.002	0.000	0.000	0.000	0.000
279	A	290	SER	0	-0.014	0.005	36.580	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	291	PHE	0	0.047	0.027	37.890	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.084	-0.026	40.430	0.007	0.007	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.005	0.013	37.038	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	294	PRO	0	0.030	0.006	37.217	0.008	0.008	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.948	0.952	40.465	0.096	0.096	0.000	0.000	0.000	0.000
285	A	296	PHE	0	-0.024	-0.008	35.394	0.009	0.009	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.074	0.039	37.231	0.002	0.002	0.000	0.000	0.000	0.000
287	A	298	ARG	1	0.936	0.977	39.169	0.090	0.090	0.000	0.000	0.000	0.000
288	A	299	HIS	0	-0.057	-0.042	39.587	0.003	0.003	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.026	0.029	36.302	0.006	0.006	0.000	0.000	0.000	0.000
290	A	301	ASN	0	0.012	0.013	39.725	0.006	0.006	0.000	0.000	0.000	0.000
291	A	302	ASN	0	-0.060	-0.023	42.613	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:12:SER)