FMO DATABASE

FMODB ID: QY25Y

Calculation Name: 3AY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AY3

Chain ID: A

ChEMBL ID:

UniProt ID: Q1QUN7

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3542954.218068
FMO2-HF: Nuclear repulsion	3439704.483608
FMO2-HF: Total energy	-103249.73446
FMO2-MP2: Total energy	-103549.755112

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:1:MET)

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

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.
-16.572	-6.378	5.537	-5.569	-10.162	-0.051

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.033

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	3	ASN	0	-0.093	-0.063	3.565	-1.411	0.661	0.008	-1.072	-1.008	0.003
4	A	4	ARG	1	0.828	0.887	6.199	1.278	1.278	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.025	0.003	6.846	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.040	0.033	8.568	0.228	0.228	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.019	-0.015	11.405	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.032	0.018	13.960	0.071	0.071	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.027	0.004	17.715	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.073	-0.039	16.632	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.032	0.018	18.201	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.007	0.019	21.373	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.030	-0.025	21.020	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.015	0.005	17.313	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.061	0.024	16.420	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.013	-0.003	15.996	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.041	-0.018	16.456	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.019	-0.020	12.464	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.823	0.893	11.651	0.149	0.149	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.042	-0.023	11.427	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.010	0.010	8.590	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.025	0.009	6.908	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.046	0.040	5.460	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.093	-0.051	2.813	-0.977	0.066	0.208	-0.412	-0.839	-0.003
25	A	25	LEU	0	-0.084	-0.058	2.787	-3.109	-0.607	0.771	-1.364	-1.909	-0.018
26	A	26	ALA	0	-0.043	-0.019	2.242	-5.276	-2.698	3.041	-2.559	-3.061	-0.023
27	A	27	HIS	0	0.002	0.016	2.666	1.937	3.653	1.512	-0.136	-3.091	-0.010
28	A	28	GLU	-1	-0.829	-0.896	4.550	-0.267	-0.179	-0.001	-0.015	-0.073	0.000
29	A	29	VAL	0	-0.032	-0.016	7.271	-0.468	-0.468	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.818	0.891	9.380	0.768	0.768	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.041	-0.018	12.444	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.002	-0.027	15.121	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.816	-0.918	18.423	-0.238	-0.238	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.041	-0.023	21.823	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.010	24.354	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.916	-0.951	23.882	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.020	0.004	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.027	0.004	20.561	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.046	-0.033	21.070	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.020	0.010	16.710	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.932	-0.961	13.514	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.054	-0.047	12.373	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.014	0.010	8.783	0.085	0.085	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.769	-0.863	10.299	-0.388	-0.388	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.819	-0.885	12.982	-0.459	-0.459	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.011	-0.012	15.230	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.003	0.001	17.435	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	0.014	19.829	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.031	-0.029	21.683	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.869	-0.912	23.630	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.007	-0.012	21.802	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	0.002	25.478	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.901	-0.935	27.775	-0.210	-0.210	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.032	0.001	26.549	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.047	-0.023	25.549	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.020	0.010	24.819	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.026	0.010	21.213	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.040	-0.025	20.807	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.849	-0.925	20.463	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.022	-0.002	16.996	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.020	-0.029	16.353	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.829	0.929	15.783	0.329	0.329	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.901	-0.956	14.318	-0.626	-0.626	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.048	0.002	11.429	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.827	-0.907	6.651	-3.557	-3.557	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.001	-0.002	8.479	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.010	0.003	9.349	0.079	0.079	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.012	0.004	10.033	0.059	0.059	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.031	-0.010	13.258	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.035	-0.033	16.108	0.049	0.049	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.026	19.001	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.004	0.002	21.548	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	-0.013	25.289	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.004	-0.018	24.770	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.041	-0.028	26.997	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.709	-0.858	30.626	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.824	0.906	32.222	0.121	0.121	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.072	0.038	35.162	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.058	0.019	34.988	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.042	-0.019	35.363	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.793	-0.901	33.074	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.054	-0.019	30.906	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.031	-0.025	30.806	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.009	0.007	31.705	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.019	0.014	27.611	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.057	-0.036	26.354	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.015	-0.006	26.766	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.016	0.000	27.873	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.054	0.035	25.962	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.042	-0.015	23.034	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.007	-0.009	23.177	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.021	-0.016	24.537	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.001	0.013	17.400	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.043	-0.017	18.455	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.753	-0.823	21.340	-0.314	-0.314	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.025	0.021	20.669	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.017	0.002	17.161	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.725	0.842	18.671	0.277	0.277	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.141	-0.084	21.177	0.022	0.022	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.036	-0.010	18.073	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.007	-0.007	16.256	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.790	0.914	15.095	0.352	0.352	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.081	0.063	11.914	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.780	0.850	9.622	0.895	0.895	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.031	0.017	11.788	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.015	-0.019	11.571	0.092	0.092	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.003	0.007	14.385	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.010	0.021	18.079	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.019	-0.009	19.660	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.005	-0.019	22.788	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.021	-0.012	25.239	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	HIS	1	0.853	0.896	27.641	0.105	0.105	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.011	-0.005	26.993	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.029	-0.011	29.295	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.038	0.018	31.778	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.067	0.029	33.843	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.076	-0.047	33.809	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.044	0.029	36.627	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.922	0.959	35.919	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.006	0.000	36.778	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.084	-0.031	36.141	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.864	0.923	29.058	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.030	-0.014	30.202	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.712	-0.855	28.823	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.040	-0.022	23.792	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.881	-0.923	26.823	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.078	-0.010	29.457	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.032	0.010	31.321	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.808	0.880	27.577	0.153	0.153	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.858	0.922	32.641	0.066	0.066	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.010	0.007	32.463	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.734	-0.843	33.515	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.000	0.003	33.270	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.011	0.005	34.215	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.005	0.011	26.005	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.034	0.029	29.847	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.015	-0.010	30.147	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.067	-0.049	29.049	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.897	0.939	22.852	0.217	0.217	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.084	-0.028	26.303	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.021	-0.001	27.525	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.051	0.013	24.707	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.725	-0.803	23.423	-0.186	-0.186	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.844	-0.894	24.521	-0.167	-0.167	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.045	0.004	23.890	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.037	0.009	20.612	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.022	-0.003	22.292	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.035	-0.014	24.408	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.010	-0.045	21.794	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.012	0.034	18.820	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.059	-0.031	21.715	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.857	0.931	24.874	0.200	0.200	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.021	-0.017	22.881	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.879	-0.919	19.670	-0.374	-0.374	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.020	0.019	16.541	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.784	-0.887	14.026	-0.414	-0.414	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.005	-0.010	14.952	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.004	0.012	13.659	0.040	0.040	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.006	-0.013	16.349	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.034	0.027	16.587	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.801	0.856	19.273	0.128	0.128	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.000	0.010	19.209	0.020	0.020	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.042	0.048	22.455	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.055	-0.049	25.215	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.024	-0.001	19.800	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.034	0.001	22.537	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.005	0.001	22.416	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.843	0.915	23.491	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.026	0.001	26.280	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.904	0.926	27.193	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.857	-0.922	31.610	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.114	0.042	33.178	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.811	0.917	30.436	0.065	0.065	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.060	0.011	28.290	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	MET	0	0.029	0.031	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.016	0.037	29.627	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.042	-0.032	27.871	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.033	-0.003	21.848	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.014	0.003	18.648	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.008	-0.021	18.001	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.050	0.008	14.389	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.850	-0.932	13.245	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.705	-0.812	13.373	0.070	0.070	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.035	0.011	13.661	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.008	0.003	10.018	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.811	0.880	10.241	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.043	-0.019	11.584	0.040	0.040	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.011	0.013	9.344	-0.079	-0.079	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.983	0.986	4.699	-2.744	-2.617	-0.001	-0.004	-0.122	0.000
190	A	190	ARG	1	0.889	0.953	7.654	-0.283	-0.283	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.042	0.022	10.198	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.008	0.008	5.511	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.035	-0.005	4.375	-0.240	-0.172	-0.001	-0.007	-0.059	0.000
194	A	194	ALA	0	-0.059	-0.005	6.771	0.097	0.097	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.013	0.005	10.108	-0.162	-0.162	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.868	0.918	11.693	0.213	0.213	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.025	0.015	12.394	0.065	0.065	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.012	-0.007	14.776	0.054	0.054	0.000	0.000	0.000	0.000
199	A	199	CYS	0	-0.005	0.009	17.576	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.002	0.005	17.963	0.043	0.043	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.002	0.007	19.365	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	0.008	17.716	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.036	-0.034	20.802	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.004	-0.019	20.584	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.000	-0.015	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.006	-0.038	20.269	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.014	0.007	22.427	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.041	-0.020	24.496	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.012	-0.025	27.656	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.853	-0.902	31.042	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.016	-0.005	28.741	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.026	-0.001	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.069	-0.043	25.911	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.788	-0.884	27.842	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.030	-0.009	22.391	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.904	23.354	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.721	0.846	24.531	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.031	-0.021	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.006	-0.001	19.634	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.081	-0.032	16.870	0.033	0.033	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.004	0.013	13.285	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.004	-0.012	14.472	0.034	0.034	0.000	0.000	0.000	0.000
223	A	223	TRP	0	-0.092	-0.049	14.892	0.040	0.040	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.001	0.005	16.479	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.026	0.013	18.070	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.059	-0.061	16.800	0.027	0.027	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.804	-0.844	17.973	0.075	0.075	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.008	-0.035	21.007	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.048	-0.048	24.701	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.782	-0.871	27.158	0.020	0.020	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.004	-0.004	25.102	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.014	-0.015	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.832	0.902	30.918	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.871	-0.938	33.760	0.022	0.022	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.824	-0.889	32.495	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.067	-0.042	32.475	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.959	-0.988	35.815	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.084	-0.034	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.121	-0.057	35.333	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.006	-0.002	39.952	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.033	-0.017	43.074	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.903	-0.952	45.229	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.072	-0.031	40.388	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.828	-0.906	44.489	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.075	-0.045	44.621	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.919	-0.976	45.403	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.825	-0.904	43.123	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.008	-0.002	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.101	-0.054	39.150	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.057	-0.024	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.035	0.025	39.582	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.052	-0.016	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.077	0.024	32.321	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.014	-0.001	33.038	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.021	-0.018	34.116	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.987	0.972	36.006	0.044	0.044	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.061	-0.027	31.160	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.012	0.012	36.108	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.011	-0.002	38.753	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.065	-0.012	38.604	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.036	0.016	40.667	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	HIS	0	0.016	0.001	40.708	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.002	0.007	37.350	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.840	-0.940	40.312	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.963	-0.964	42.559	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.091	-0.038	42.823	0.004	0.004	0.000	0.000	0.000	0.000

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