FMO DATABASE

FMODB ID: R9348

Calculation Name: 4Z9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z9P

Chain ID: A

ChEMBL ID:

UniProt ID: P18272

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	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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4319954.875547
FMO2-HF: Nuclear repulsion	4200567.424017
FMO2-HF: Total energy	-119387.45153
FMO2-MP2: Total energy	-119737.121451

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
-4.199	-2.64	-0.004	-0.637	-0.917	0.002

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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	37	ARG	1	0.946	0.970	3.813	-4.227	-2.887	-0.006	-0.584	-0.749	0.002
4	A	38	GLN	0	0.001	0.000	4.007	-0.685	-0.466	0.002	-0.053	-0.168	0.000
5	A	39	ARG	1	0.939	0.971	6.565	0.252	0.252	0.000	0.000	0.000	0.000
6	A	40	VAL	0	-0.019	-0.012	8.546	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.004	0.004	12.014	0.034	0.034	0.000	0.000	0.000	0.000
8	A	42	PRO	0	-0.023	-0.006	14.957	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	43	VAL	0	0.043	0.024	18.491	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	44	TYR	0	0.039	0.001	20.903	0.008	0.008	0.000	0.000	0.000	0.000
11	A	45	GLN	0	0.011	0.004	24.327	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.024	0.022	27.155	0.006	0.006	0.000	0.000	0.000	0.000
13	A	47	ASN	0	-0.049	-0.031	30.506	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	48	ASN	0	-0.012	-0.036	32.890	0.002	0.002	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.002	0.015	27.680	0.001	0.001	0.000	0.000	0.000	0.000
16	A	50	GLU	-1	-0.893	-0.952	31.530	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	51	GLU	-1	-0.737	-0.853	33.864	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	52	ILE	0	-0.024	-0.028	28.989	0.002	0.002	0.000	0.000	0.000	0.000
19	A	53	CYS	0	-0.083	-0.051	29.369	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	54	GLN	0	0.020	0.019	30.628	0.001	0.001	0.000	0.000	0.000	0.000
21	A	55	LEU	0	0.062	0.047	31.915	0.002	0.002	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.093	-0.045	26.157	0.002	0.002	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.046	-0.023	29.141	0.000	0.000	0.000	0.000	0.000	0.000
24	A	58	GLN	0	0.049	0.029	30.799	0.002	0.002	0.000	0.000	0.000	0.000
25	A	59	ALA	0	-0.004	-0.006	29.163	0.003	0.003	0.000	0.000	0.000	0.000
26	A	60	PHE	0	-0.049	-0.051	23.116	0.002	0.002	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.910	-0.946	28.676	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	62	ALA	0	-0.036	-0.009	32.013	0.001	0.001	0.000	0.000	0.000	0.000
29	A	63	GLY	0	-0.050	-0.021	28.899	0.004	0.004	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.044	-0.019	27.072	0.007	0.007	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.886	-0.941	22.881	0.044	0.044	0.000	0.000	0.000	0.000
32	A	66	PHE	0	0.007	-0.022	22.435	0.009	0.009	0.000	0.000	0.000	0.000
33	A	67	GLN	0	-0.063	-0.023	19.791	0.025	0.025	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.866	-0.922	15.855	0.135	0.135	0.000	0.000	0.000	0.000
35	A	69	SER	0	-0.036	-0.018	17.262	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.008	0.006	19.038	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.866	-0.933	14.347	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.025	-0.030	17.798	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	73	PHE	0	0.031	0.013	19.814	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	74	LEU	0	0.018	0.005	19.748	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.023	-0.006	17.834	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	76	MET	0	-0.023	0.002	21.178	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.049	0.028	24.601	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	CYS	0	-0.043	-0.021	22.412	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.027	-0.010	23.965	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	80	HIS	0	0.042	0.000	25.303	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	81	HIS	0	-0.073	-0.037	27.566	0.005	0.005	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.026	-0.010	25.174	0.000	0.000	0.000	0.000	0.000	0.000
49	A	83	TYR	0	-0.030	-0.026	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	84	GLN	0	0.014	0.023	27.612	0.001	0.001	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.021	0.010	29.051	0.005	0.005	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.891	-0.943	28.740	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	87	TYR	0	0.005	-0.030	24.702	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.927	0.974	24.435	0.075	0.075	0.000	0.000	0.000	0.000
55	A	89	LEU	0	0.033	0.016	24.623	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	90	PHE	0	0.010	0.004	18.869	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.051	-0.032	19.698	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.964	-0.964	19.703	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	93	SER	0	-0.003	0.006	20.166	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	94	GLY	0	0.006	-0.018	18.935	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	95	ALA	0	0.006	0.008	17.080	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.039	0.022	15.308	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.980	0.991	14.267	0.173	0.173	0.000	0.000	0.000	0.000
64	A	98	TYR	0	-0.007	0.007	11.110	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.009	-0.007	10.687	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.922	-0.967	9.503	-0.421	-0.421	0.000	0.000	0.000	0.000
67	A	101	GLY	0	-0.038	0.005	9.662	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	102	HIS	1	0.747	0.851	6.288	0.596	0.596	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.032	0.027	5.118	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.020	0.000	5.662	0.284	0.284	0.000	0.000	0.000	0.000
71	A	105	ARG	1	0.940	0.959	9.326	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	106	PHE	0	0.026	0.020	12.024	0.053	0.053	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.888	-0.943	15.576	0.045	0.045	0.000	0.000	0.000	0.000
74	A	108	VAL	0	0.029	0.026	18.134	0.011	0.011	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.877	0.945	19.715	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.923	0.964	24.055	0.011	0.011	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.885	0.940	24.688	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.821	-0.913	29.567	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.027	-0.021	33.327	0.003	0.003	0.000	0.000	0.000	0.000
80	A	114	VAL	0	-0.051	-0.011	30.115	0.002	0.002	0.000	0.000	0.000	0.000
81	A	115	LYS	1	0.983	0.992	33.475	0.001	0.001	0.000	0.000	0.000	0.000
82	A	116	ARG	1	0.861	0.906	33.796	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	117	LEU	0	0.047	0.022	27.907	0.002	0.002	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.831	-0.914	28.722	0.021	0.021	0.000	0.000	0.000	0.000
85	A	119	GLU	-1	-0.861	-0.929	29.504	0.018	0.018	0.000	0.000	0.000	0.000
86	A	120	LEU	0	-0.072	-0.044	25.799	0.000	0.000	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.072	-0.021	24.681	0.003	0.003	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.044	-0.002	20.711	0.004	0.004	0.000	0.000	0.000	0.000
89	A	123	ALA	0	0.000	-0.013	23.526	0.008	0.008	0.000	0.000	0.000	0.000
90	A	124	VAL	0	-0.032	-0.015	20.052	0.002	0.002	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.025	-0.006	22.029	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.020	-0.021	19.843	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.060	0.016	22.561	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.865	0.941	25.733	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	129	ASN	0	0.056	-0.006	29.047	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.083	0.069	24.039	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	131	LYS	1	0.987	0.993	28.408	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.909	0.970	30.800	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	133	THR	0	-0.007	-0.011	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	134	LEU	0	0.010	0.000	28.137	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	135	ALA	0	-0.009	0.004	32.665	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	136	ALA	0	-0.082	-0.037	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	137	MET	0	-0.059	-0.020	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	138	PRO	0	-0.001	0.023	36.975	0.001	0.001	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.883	-0.955	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.951	-0.959	37.565	0.005	0.005	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.882	-0.950	38.078	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	142	THR	0	-0.117	-0.062	37.415	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	143	THR	0	0.018	0.018	36.626	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.910	-0.966	38.182	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.039	-0.022	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	146	ASN	0	0.059	0.047	34.624	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.064	0.019	29.266	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.062	0.030	29.919	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	149	GLN	0	-0.005	-0.012	31.111	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	150	PHE	0	0.010	0.010	25.940	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.018	-0.009	24.756	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	152	SER	0	0.030	0.018	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	153	PHE	0	0.044	0.037	29.992	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	154	ALA	0	0.040	0.007	25.606	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	155	SER	0	-0.061	-0.037	25.707	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	156	LEU	0	0.016	0.009	26.774	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	157	PHE	0	-0.003	-0.013	26.258	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.041	-0.018	21.697	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	159	PRO	0	0.002	0.000	24.566	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	160	LYS	1	0.950	0.962	26.756	0.054	0.054	0.000	0.000	0.000	0.000
127	A	161	LEU	0	0.028	0.036	21.051	0.005	0.005	0.000	0.000	0.000	0.000
128	A	162	VAL	0	-0.064	-0.045	20.436	0.007	0.007	0.000	0.000	0.000	0.000
129	A	163	VAL	0	-0.052	-0.020	23.242	0.003	0.003	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.022	0.019	26.468	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	GLU	-1	-0.825	-0.919	27.644	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	166	LYS	1	1.011	1.002	29.609	0.023	0.023	0.000	0.000	0.000	0.000
133	A	167	ALA	0	-0.001	-0.007	30.522	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	CYS	0	-0.071	-0.012	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	169	LEU	0	0.062	0.013	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.843	-0.894	33.007	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.820	0.905	30.991	0.059	0.059	0.000	0.000	0.000	0.000
138	A	172	VAL	0	0.044	0.021	30.916	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	173	GLN	0	0.020	0.005	33.552	0.000	0.000	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.851	0.913	35.360	0.043	0.043	0.000	0.000	0.000	0.000
141	A	175	GLN	0	-0.016	-0.001	33.198	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.008	0.001	35.340	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	177	GLN	0	-0.010	-0.014	37.675	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	VAL	0	-0.039	-0.011	38.328	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	HIS	0	0.017	-0.012	33.686	0.002	0.002	0.000	0.000	0.000	0.000
146	A	180	ALA	0	0.015	0.013	39.186	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	GLU	-1	-0.908	-0.938	42.149	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	182	GLN	0	-0.097	-0.042	40.799	0.000	0.000	0.000	0.000	0.000	0.000
149	A	183	GLY	0	0.005	0.019	43.281	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.086	-0.027	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	185	ILE	0	-0.037	-0.038	35.113	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	GLN	0	0.035	0.026	39.133	0.001	0.001	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.047	-0.054	33.219	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	PRO	0	0.066	0.036	37.199	0.001	0.001	0.000	0.000	0.000	0.000
155	A	189	THR	0	0.022	-0.005	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ALA	0	0.055	0.033	38.932	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TRP	0	-0.022	-0.019	33.239	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	192	GLN	0	-0.024	-0.023	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	193	SER	0	0.008	0.027	37.981	0.001	0.001	0.000	0.000	0.000	0.000
160	A	194	VAL	0	0.049	0.001	35.960	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	195	GLY	0	0.008	-0.005	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	196	HIS	0	0.079	0.061	32.580	0.003	0.003	0.000	0.000	0.000	0.000
163	A	197	MET	0	-0.030	-0.016	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	198	MET	0	-0.040	-0.019	30.388	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	199	VAL	0	0.015	0.028	28.892	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	ILE	0	0.034	0.018	27.097	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	201	PHE	0	-0.003	-0.006	25.849	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	202	ARG	1	0.882	0.933	24.434	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	203	LEU	0	0.032	0.042	21.987	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	MET	0	0.018	0.008	21.173	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.883	0.942	18.663	0.049	0.049	0.000	0.000	0.000	0.000
172	A	206	THR	0	-0.063	-0.045	18.103	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	207	ASN	0	0.037	0.031	16.641	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	208	PHE	0	-0.023	-0.015	11.265	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.055	0.031	14.394	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	210	ILE	0	0.058	0.027	15.790	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.837	0.925	16.786	0.120	0.120	0.000	0.000	0.000	0.000
178	A	212	PHE	0	0.004	-0.003	13.822	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	213	LEU	0	0.011	-0.003	16.631	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	214	LEU	0	0.018	0.018	19.131	0.006	0.006	0.000	0.000	0.000	0.000
181	A	215	ILE	0	-0.005	-0.012	18.298	0.004	0.004	0.000	0.000	0.000	0.000
182	A	216	HIS	0	0.014	0.012	18.187	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	217	GLN	0	0.014	-0.008	20.179	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	218	GLY	0	-0.022	-0.017	23.564	0.007	0.007	0.000	0.000	0.000	0.000
185	A	219	MET	0	-0.110	-0.046	19.278	0.006	0.006	0.000	0.000	0.000	0.000
186	A	220	HIS	1	0.734	0.855	20.715	0.176	0.176	0.000	0.000	0.000	0.000
187	A	221	MET	0	0.048	0.056	25.161	0.002	0.002	0.000	0.000	0.000	0.000
188	A	222	VAL	0	0.028	0.020	28.368	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	223	ALA	0	-0.011	-0.022	30.745	0.003	0.003	0.000	0.000	0.000	0.000
190	A	224	GLY	0	-0.010	-0.006	34.278	0.002	0.002	0.000	0.000	0.000	0.000
191	A	225	HIS	0	-0.003	0.014	32.470	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.785	-0.894	33.600	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.046	0.007	34.692	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	228	ASN	0	0.035	0.013	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	ASP	-1	-0.761	-0.877	29.313	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	230	ALA	0	-0.024	-0.003	30.565	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	231	VAL	0	-0.009	0.001	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	232	ILE	0	-0.001	0.002	25.946	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	233	SER	0	0.006	-0.011	27.508	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	234	ASN	0	-0.042	-0.014	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	235	SER	0	0.000	-0.017	27.615	0.000	0.000	0.000	0.000	0.000	0.000
202	A	236	VAL	0	-0.011	-0.001	23.148	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	237	ALA	0	-0.019	-0.015	25.306	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	238	GLN	0	-0.030	-0.019	27.731	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	ALA	0	-0.040	-0.006	23.658	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.927	0.978	23.378	0.129	0.129	0.000	0.000	0.000	0.000
207	A	241	PHE	0	0.004	-0.013	22.344	0.008	0.008	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.020	0.010	22.989	0.009	0.009	0.000	0.000	0.000	0.000
209	A	243	GLY	0	-0.030	-0.033	21.700	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	244	LEU	0	-0.015	-0.016	18.512	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	245	LEU	0	0.001	0.006	22.576	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.029	0.025	23.417	0.002	0.002	0.000	0.000	0.000	0.000
213	A	247	VAL	0	0.019	0.003	20.962	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	LYS	1	0.948	0.978	24.389	0.092	0.092	0.000	0.000	0.000	0.000
215	A	249	THR	0	0.020	-0.002	27.018	0.004	0.004	0.000	0.000	0.000	0.000
216	A	250	VAL	0	0.013	0.018	27.076	0.004	0.004	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.057	-0.048	24.279	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.895	-0.933	28.801	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	253	HIS	0	-0.022	-0.016	31.934	0.002	0.002	0.000	0.000	0.000	0.000
220	A	254	ILE	0	-0.066	-0.032	31.074	0.004	0.004	0.000	0.000	0.000	0.000
221	A	255	LEU	0	-0.010	-0.003	28.985	0.001	0.001	0.000	0.000	0.000	0.000
222	A	256	GLN	0	0.062	0.031	32.689	0.004	0.004	0.000	0.000	0.000	0.000
223	A	257	LYS	1	0.896	0.956	36.026	0.059	0.059	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.064	-0.013	38.336	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.768	-0.851	41.463	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.843	0.894	40.441	0.053	0.053	0.000	0.000	0.000	0.000
227	A	261	GLY	0	0.063	0.020	37.098	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	VAL	0	-0.002	-0.009	32.382	0.002	0.002	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.921	0.952	34.871	0.057	0.057	0.000	0.000	0.000	0.000
230	A	264	LEU	0	0.020	0.018	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	265	HIS	0	0.103	0.056	34.512	0.004	0.004	0.000	0.000	0.000	0.000
232	A	266	PRO	0	0.005	-0.006	36.717	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.026	0.009	37.984	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	ALA	0	-0.048	-0.021	32.854	0.001	0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.900	0.942	33.828	0.054	0.054	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.014	0.006	36.244	0.002	0.002	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.074	0.014	35.460	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.901	0.960	34.646	0.036	0.036	0.000	0.000	0.000	0.000
239	A	273	VAL	0	0.083	0.059	31.603	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.989	0.982	30.905	0.061	0.061	0.000	0.000	0.000	0.000
241	A	275	ASN	0	0.001	0.002	28.251	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.732	-0.867	26.654	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	277	VAL	0	0.020	0.017	26.249	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	278	ASN	0	-0.032	-0.022	25.394	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	279	SER	0	-0.012	-0.007	22.425	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	280	PHE	0	0.031	0.023	21.373	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.956	0.980	21.694	0.120	0.120	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.032	-0.013	18.908	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	283	ALA	0	0.021	0.009	17.187	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.010	0.007	17.150	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	285	SER	0	-0.026	-0.015	18.058	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	286	SER	0	-0.063	-0.037	12.621	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	287	LEU	0	0.026	0.018	13.598	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	288	ALA	0	0.032	0.005	15.541	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.896	0.955	11.973	0.395	0.395	0.000	0.000	0.000	0.000
256	A	290	HIS	0	-0.038	-0.010	9.284	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	291	GLY	0	0.029	0.015	13.467	0.013	0.013	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.854	-0.917	16.685	-0.204	-0.204	0.000	0.000	0.000	0.000
259	A	293	TYR	0	0.012	-0.021	14.454	0.009	0.009	0.000	0.000	0.000	0.000
260	A	294	ALA	0	-0.013	0.006	16.243	0.007	0.007	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.042	-0.024	17.157	0.010	0.010	0.000	0.000	0.000	0.000
262	A	296	PHE	0	0.032	0.012	17.580	0.019	0.019	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.026	0.016	14.502	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	298	ARG	1	0.921	0.979	14.730	0.108	0.108	0.000	0.000	0.000	0.000
265	A	299	LEU	0	0.013	-0.004	16.959	0.009	0.009	0.000	0.000	0.000	0.000
266	A	300	LEU	0	-0.033	-0.008	13.381	0.014	0.014	0.000	0.000	0.000	0.000
267	A	301	ASN	0	-0.059	-0.023	12.121	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	302	LEU	0	0.021	0.025	10.018	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	303	SER	0	0.046	0.000	7.105	0.018	0.018	0.000	0.000	0.000	0.000
270	A	304	GLY	0	-0.014	-0.008	9.149	0.019	0.019	0.000	0.000	0.000	0.000
271	A	305	VAL	0	0.042	0.026	12.084	0.040	0.040	0.000	0.000	0.000	0.000
272	A	306	ASN	0	0.004	-0.009	13.820	0.025	0.025	0.000	0.000	0.000	0.000
273	A	307	ASN	0	-0.032	-0.010	14.454	0.040	0.040	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.030	-0.016	17.381	0.009	0.009	0.000	0.000	0.000	0.000
275	A	309	GLU	-1	-0.930	-0.957	19.692	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	310	HIS	0	0.027	0.008	21.476	0.006	0.006	0.000	0.000	0.000	0.000
277	A	311	GLY	0	0.030	0.009	25.148	0.002	0.002	0.000	0.000	0.000	0.000
278	A	312	LEU	0	-0.019	0.002	20.435	0.006	0.006	0.000	0.000	0.000	0.000
279	A	313	PHE	0	-0.062	-0.028	21.860	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.026	0.024	27.409	0.001	0.001	0.000	0.000	0.000	0.000
281	A	315	GLN	0	-0.006	-0.027	30.902	0.000	0.000	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.019	-0.015	27.603	0.001	0.001	0.000	0.000	0.000	0.000
283	A	317	SER	0	-0.011	-0.016	29.967	0.001	0.001	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.012	0.009	31.617	0.002	0.002	0.000	0.000	0.000	0.000
285	A	319	ILE	0	-0.029	-0.014	34.215	0.002	0.002	0.000	0.000	0.000	0.000
286	A	320	ALA	0	0.002	-0.005	32.317	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	LEU	0	-0.012	0.005	34.417	0.001	0.001	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.010	0.003	36.519	0.002	0.002	0.000	0.000	0.000	0.000
289	A	323	VAL	0	-0.087	-0.037	36.926	0.001	0.001	0.000	0.000	0.000	0.000
290	A	324	ALA	0	-0.042	-0.017	36.090	0.001	0.001	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.064	-0.016	38.237	0.002	0.002	0.000	0.000	0.000	0.000
292	A	335	ASN	0	0.049	0.026	21.981	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	336	VAL	0	0.028	-0.005	19.464	0.006	0.006	0.000	0.000	0.000	0.000
294	A	337	GLY	0	0.012	0.004	20.671	0.001	0.001	0.000	0.000	0.000	0.000
295	A	338	GLU	-1	-0.889	-0.949	21.264	-0.134	-0.134	0.000	0.000	0.000	0.000
296	A	339	GLN	0	0.054	0.020	24.759	0.002	0.002	0.000	0.000	0.000	0.000
297	A	340	TYR	0	0.000	-0.001	21.336	0.010	0.010	0.000	0.000	0.000	0.000
298	A	341	GLN	0	0.003	0.000	22.774	0.011	0.011	0.000	0.000	0.000	0.000
299	A	342	GLN	0	0.051	0.028	25.801	0.007	0.007	0.000	0.000	0.000	0.000
300	A	343	LEU	0	0.013	0.019	24.350	0.007	0.007	0.000	0.000	0.000	0.000
301	A	344	ARG	1	0.841	0.898	23.753	0.140	0.140	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.942	-0.952	27.056	-0.087	-0.087	0.000	0.000	0.000	0.000
303	A	346	ALA	0	0.040	0.020	30.632	0.006	0.006	0.000	0.000	0.000	0.000
304	A	347	ALA	0	-0.066	-0.045	28.625	0.005	0.005	0.000	0.000	0.000	0.000
305	A	348	THR	0	-0.082	-0.042	29.517	0.004	0.004	0.000	0.000	0.000	0.000
306	A	349	GLU	-1	-0.912	-0.957	31.669	-0.065	-0.065	0.000	0.000	0.000	0.000
307	A	350	ALA	0	-0.104	-0.030	33.604	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)