FMO DATABASE

FMODB ID: ZVLZN

Calculation Name: 1IDJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IDJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q01172

Base Structure: X-ray

Registration Date: 2023-09-23

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5472994.950954
FMO2-HF: Nuclear repulsion	5338744.946959
FMO2-HF: Total energy	-134250.003996
FMO2-MP2: Total energy	-134640.598116

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:VAL)

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

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.
-12.937	-5.846	1.055	-3.4	-4.745	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.050

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	VAL	0	0.004	0.013	3.638	-0.537	1.319	-0.029	-0.804	-1.023	0.002
4	A	4	SER	0	-0.037	0.000	6.335	0.605	0.605	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.005	0.000	7.522	-0.214	-0.214	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.004	-0.014	11.073	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.015	13.769	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.725	-0.826	16.660	0.151	0.151	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.001	0.000	19.805	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.047	0.008	23.059	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.024	0.005	19.515	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.980	-0.983	19.276	0.106	0.106	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.009	-0.018	18.458	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.051	-0.005	15.174	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.040	-0.039	13.813	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.001	0.007	12.377	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.008	-0.014	11.395	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.062	-0.031	12.042	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.974	-0.994	8.982	0.099	0.099	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.036	-0.004	9.758	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.046	-0.045	8.192	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.005	0.006	4.348	0.048	0.186	-0.001	-0.017	-0.120	0.000
23	A	23	VAL	0	-0.041	0.001	7.087	0.238	0.238	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.024	-0.026	3.282	-0.548	0.112	0.030	-0.199	-0.491	-0.001
25	A	25	PRO	0	-0.032	0.000	9.353	0.178	0.178	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.878	-0.940	12.035	-0.739	-0.739	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.059	-0.061	14.611	0.060	0.060	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.037	0.002	16.480	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.895	-0.942	18.278	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.815	-0.868	15.512	-0.610	-0.610	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.007	0.007	12.559	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.000	-0.005	15.247	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.058	-0.040	18.151	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.009	-0.016	13.408	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.002	-0.009	13.225	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.022	0.015	16.001	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.811	-0.877	17.064	-0.408	-0.408	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.894	-0.946	19.020	-0.221	-0.221	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-1.030	-1.004	16.884	-0.268	-0.268	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.015	0.006	14.666	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.789	0.870	11.822	0.503	0.503	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.017	5.692	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.014	7.618	-0.280	-0.280	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.027	0.017	2.944	-0.471	0.020	0.109	-0.114	-0.485	0.000
45	A	45	LEU	0	-0.036	-0.001	5.961	0.250	0.250	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.017	-0.013	5.663	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.769	0.884	7.950	0.870	0.870	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.014	0.003	11.611	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.048	-0.020	11.085	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.780	-0.865	16.228	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.050	0.017	17.445	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.066	-0.041	22.262	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.916	-0.965	25.182	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.063	-0.044	24.285	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.850	-0.918	25.724	-0.227	-0.227	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.045	-0.010	29.203	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.001	-0.017	31.421	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.035	-0.013	34.157	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.009	-0.010	36.825	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.020	-0.010	39.981	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.075	-0.044	42.054	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.063	0.043	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.018	-0.039	42.050	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.025	-0.022	42.120	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.061	0.027	41.793	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.028	0.021	38.164	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.013	43.259	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.028	-0.035	43.805	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.034	-0.010	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.020	-0.030	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.047	0.031	38.249	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.149	-0.050	37.665	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.012	0.008	32.784	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.038	-0.023	37.298	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.025	0.017	37.210	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.004	-0.003	34.299	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.843	-0.929	38.265	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.093	-0.051	34.362	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.887	-0.948	37.644	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.929	-0.955	40.845	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.005	-0.009	40.227	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.943	-0.962	44.521	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.086	-0.054	44.784	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.027	-0.008	41.889	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.952	-0.967	43.575	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.009	0.006	46.794	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.993	-0.996	49.885	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.002	0.006	46.166	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.084	-0.038	47.677	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.030	0.023	46.753	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.063	-0.039	42.327	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.017	-0.006	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.029	-0.010	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.947	-0.986	36.268	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.004	0.005	32.638	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.040	0.020	28.855	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.020	0.007	30.298	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.001	0.020	24.966	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.025	0.004	25.587	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.011	-0.002	26.667	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.005	0.016	26.350	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.021	0.012	22.846	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.020	-0.031	17.567	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.004	0.001	20.220	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.044	-0.006	15.961	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.009	-0.004	18.231	0.025	0.025	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.075	0.021	17.769	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.049	0.004	15.983	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.804	0.923	12.976	0.345	0.345	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.048	0.022	8.291	0.133	0.133	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.036	0.000	8.581	-0.236	-0.236	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.016	0.001	3.226	-0.190	0.139	0.022	-0.062	-0.289	0.000
113	A	114	GLY	0	0.041	0.024	6.144	-0.303	-0.303	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.886	-0.952	2.654	-9.961	-6.363	0.925	-2.203	-2.320	-0.027
115	A	116	GLY	0	-0.016	-0.007	5.123	0.288	0.307	-0.001	-0.001	-0.017	0.000
116	A	117	SER	0	0.054	0.020	7.772	0.056	0.056	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.072	-0.040	8.480	0.117	0.117	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.006	0.005	8.876	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.021	-0.006	9.764	0.101	0.101	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.000	0.019	13.423	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.878	0.921	16.214	0.281	0.281	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.044	0.022	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.740	0.854	21.063	0.262	0.262	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.073	0.041	20.036	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.065	-0.028	14.867	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.893	0.928	19.421	0.240	0.240	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.002	0.006	17.444	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.021	0.008	21.379	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.054	-0.035	24.349	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.077	0.053	26.244	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.090	-0.022	20.688	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.921	-0.977	20.940	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.015	-0.004	16.466	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.007	-0.002	14.641	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.017	0.001	10.456	0.050	0.050	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.016	0.000	11.229	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.012	-0.051	7.883	0.024	0.024	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.028	-0.024	6.714	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.006	0.009	9.033	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.009	-0.012	11.563	0.090	0.090	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.007	0.018	15.029	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.017	-0.039	17.881	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.852	-0.879	20.841	-0.221	-0.221	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.022	0.038	21.781	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.058	-0.044	25.678	0.015	0.015	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.030	0.010	27.521	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.933	0.979	29.955	0.097	0.097	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.038	-0.036	32.625	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.064	0.050	32.596	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.028	-0.008	32.790	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.010	-0.001	31.436	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.041	0.017	27.505	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.826	-0.894	26.072	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.046	-0.025	21.015	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.029	-0.015	17.497	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.005	-0.001	21.314	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.041	-0.015	20.257	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.743	-0.884	23.858	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.905	-0.935	27.028	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.124	-0.062	22.482	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.675	-0.827	22.777	-0.048	-0.048	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.082	-0.022	19.624	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.060	0.034	17.587	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.039	-0.026	11.734	0.023	0.023	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.019	0.011	14.556	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.691	-0.809	12.106	0.059	0.059	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.831	0.902	11.223	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.015	0.017	12.455	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.003	0.002	14.699	0.053	0.053	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.009	-0.010	17.183	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.031	0.007	20.236	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.871	0.893	21.917	0.157	0.157	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.019	0.003	22.417	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.039	0.037	26.520	0.012	0.012	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.834	0.898	28.900	0.125	0.125	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.042	0.037	27.623	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	HIS	0	0.000	0.029	23.365	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.019	-0.008	18.829	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.017	-0.015	24.389	0.016	0.016	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.102	-0.058	23.799	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.016	0.013	27.218	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.026	0.004	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.060	-0.029	30.187	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.022	-0.003	30.351	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.710	-0.878	25.243	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.093	-0.057	25.208	0.007	0.007	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.788	0.884	23.551	0.047	0.047	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.058	0.029	20.994	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.054	-0.043	19.001	0.018	0.018	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.018	0.017	18.516	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.018	-0.018	15.855	0.025	0.025	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.069	-0.045	15.289	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.002	0.018	16.107	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.091	-0.068	17.910	0.031	0.031	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.001	0.003	19.686	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.822	-0.906	22.398	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.017	-0.008	24.108	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.033	-0.017	27.122	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.060	-0.035	27.821	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.962	-0.981	30.243	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.065	-0.039	32.546	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.016	0.020	33.192	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.016	0.012	35.291	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.013	-0.013	37.148	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.774	-0.877	36.803	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.012	-0.002	34.056	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.138	-0.090	32.393	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.053	-0.024	28.550	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.005	0.007	31.386	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.037	-0.023	30.505	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.052	0.024	27.852	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.046	-0.050	25.240	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.101	-0.080	27.863	0.008	0.008	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.032	-0.027	26.577	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.756	-0.861	30.078	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.051	0.051	30.412	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.873	-0.945	31.295	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.040	-0.025	31.891	0.008	0.008	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.804	-0.893	28.557	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.049	-0.037	27.474	0.011	0.011	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.051	0.026	24.299	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.006	-0.003	22.990	0.013	0.013	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.006	0.009	22.854	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.803	0.882	21.521	-0.097	-0.097	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.005	0.002	20.458	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.052	-0.022	20.225	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.004	-0.016	21.257	0.018	0.018	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.001	0.006	22.996	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.025	-0.018	25.323	0.010	0.010	0.000	0.000	0.000	0.000
230	A	232	HIS	1	0.853	0.929	27.090	0.046	0.046	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.019	-0.021	28.457	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.026	-0.009	31.221	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.060	0.026	33.357	0.004	0.004	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.865	0.961	32.112	0.068	0.068	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.048	0.019	29.745	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.003	-0.025	28.786	0.007	0.007	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.860	0.933	30.746	0.058	0.058	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.025	-0.029	31.730	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.065	-0.061	33.610	0.007	0.007	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.851	-0.911	34.717	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.056	-0.030	34.736	0.010	0.010	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.020	0.032	30.082	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.040	-0.010	31.531	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.017	-0.023	27.532	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.069	-0.048	27.536	0.004	0.004	0.000	0.000	0.000	0.000
246	A	248	CYS	0	-0.030	0.004	27.066	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.068	0.020	25.188	0.007	0.007	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.071	-0.038	24.760	0.015	0.015	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.009	-0.013	24.201	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.041	-0.035	25.100	0.009	0.009	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.027	0.017	26.420	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.040	-0.037	27.884	0.007	0.007	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.806	-0.881	29.799	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.013	0.006	30.322	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.049	-0.008	33.755	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.059	0.014	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	HIS	0	-0.075	-0.060	36.772	0.006	0.006	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.030	-0.007	32.843	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.018	-0.013	31.294	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.740	-0.854	35.115	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.036	-0.015	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.083	0.042	37.729	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.927	-0.979	39.460	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	266	GLY	0	-0.001	0.004	39.000	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	GLY	0	-0.007	0.017	35.772	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.024	-0.016	35.219	0.006	0.006	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.005	-0.006	32.414	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.005	0.011	32.094	0.004	0.004	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.002	-0.001	31.650	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.710	-0.820	30.233	0.053	0.053	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.016	-0.004	29.963	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.014	-0.006	28.515	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.026	-0.017	29.438	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.041	0.029	30.411	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.029	-0.023	31.576	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.014	-0.023	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.048	0.037	33.208	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.860	-0.926	35.973	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.006	-0.001	38.803	0.005	0.005	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.039	-0.017	35.260	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.020	-0.018	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.886	-0.937	38.980	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	285	THR	0	-0.055	-0.025	40.123	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.056	-0.058	40.173	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.959	-0.982	41.687	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.000	0.034	39.934	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.051	-0.031	39.510	0.003	0.003	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.028	0.005	37.423	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.018	0.003	37.158	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.018	-0.010	36.407	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.063	-0.019	35.305	0.003	0.003	0.000	0.000	0.000	0.000
292	A	294	PRO	0	0.032	0.016	38.501	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.025	-0.021	41.413	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.040	-0.009	39.013	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.009	0.002	40.761	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.020	0.006	41.949	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.053	0.019	38.566	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.904	-0.951	38.373	0.045	0.045	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.044	-0.017	40.435	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	CYS	0	-0.101	-0.034	33.813	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	SER	0	0.016	-0.005	36.801	0.003	0.003	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.110	-0.049	37.492	0.004	0.004	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.007	-0.003	36.660	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.010	-0.002	32.203	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.019	0.012	32.270	0.007	0.007	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.696	0.807	28.713	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.833	-0.897	34.399	0.053	0.053	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.033	-0.020	31.412	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	ILE	0	0.032	0.012	34.015	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.001	-0.016	32.911	0.005	0.005	0.000	0.000	0.000	0.000
311	A	314	GLY	0	-0.015	-0.001	33.563	0.002	0.002	0.000	0.000	0.000	0.000
312	A	315	PHE	0	0.018	-0.006	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.019	0.010	36.130	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	CYS	0	-0.112	-0.058	36.775	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	SER	0	0.037	0.022	36.393	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.035	0.039	38.829	0.003	0.003	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.071	-0.048	39.732	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.063	0.018	34.521	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	SER	0	-0.120	-0.074	40.003	0.004	0.004	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.816	-0.875	40.497	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.958	-0.994	41.093	0.012	0.012	0.000	0.000	0.000	0.000
322	A	325	SER	0	0.024	0.025	41.552	0.001	0.001	0.000	0.000	0.000	0.000
323	A	326	THR	0	0.006	-0.018	40.866	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	SER	0	-0.067	-0.034	41.517	0.001	0.001	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.087	0.043	35.589	0.001	0.001	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.007	0.008	36.478	0.001	0.001	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.035	0.013	37.079	0.003	0.003	0.000	0.000	0.000	0.000
328	A	331	ASP	-1	-0.922	-0.948	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	332	PHE	0	-0.044	-0.031	30.278	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.912	-0.961	32.792	0.031	0.031	0.000	0.000	0.000	0.000
331	A	334	GLY	0	-0.060	-0.032	32.688	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	335	LYS	1	0.849	0.932	29.151	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	336	ASN	0	0.018	0.012	23.807	0.010	0.010	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.008	0.007	26.181	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.014	0.017	23.566	0.013	0.013	0.000	0.000	0.000	0.000
336	A	339	SER	0	-0.046	-0.036	23.348	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.037	0.023	25.406	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	341	SER	0	-0.040	-0.021	25.496	0.011	0.011	0.000	0.000	0.000	0.000
339	A	342	ALA	0	0.049	0.027	27.818	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	343	TYR	0	0.093	0.035	29.215	0.006	0.006	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.056	-0.031	30.138	0.000	0.000	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.074	-0.029	26.384	0.004	0.004	0.000	0.000	0.000	0.000
343	A	346	VAL	0	-0.014	0.002	25.434	0.007	0.007	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.042	0.032	24.888	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.018	-0.016	25.110	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.922	0.951	20.710	-0.115	-0.115	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.030	0.018	20.375	0.009	0.009	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.012	0.003	20.053	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.051	-0.014	19.379	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.084	-0.056	15.924	0.052	0.052	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.009	0.008	15.411	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.000	-0.003	15.696	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	356	GLN	0	-0.068	-0.027	10.834	0.085	0.085	0.000	0.000	0.000	0.000
354	A	357	GLY	0	-0.041	-0.024	10.689	0.016	0.016	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.107	-0.042	11.622	0.069	0.069	0.000	0.000	0.000	0.000
356	A	359	LEU	0	-0.030	-0.011	6.723	0.103	0.103	0.000	0.000	0.000	0.000

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