FMO DATABASE

FMODB ID: 6Y74Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5472956.217075
FMO2-HF: Nuclear repulsion	5338707.191825
FMO2-HF: Total energy	-134249.02525
FMO2-MP2: Total energy	-134639.600042

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.
-11.491	-5.269	0.448	-2.744	-3.924	-0.017

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 : -0.055 / q_NPA : -0.043

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	0.003	0.015	3.568	-0.373	1.442	-0.030	-0.757	-1.028	0.002
4	A	4	SER	0	-0.044	-0.009	6.221	0.613	0.613	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.000	-0.004	7.511	-0.205	-0.205	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.005	-0.014	11.065	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.000	0.016	13.759	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.760	-0.878	16.515	0.143	0.143	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.016	-0.013	19.783	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.053	0.006	22.923	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.027	0.001	19.313	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.966	-0.979	19.166	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.014	-0.019	18.390	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.056	-0.011	14.969	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.041	-0.037	13.753	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.005	0.008	12.354	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.013	-0.017	11.400	0.057	0.057	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.067	-0.034	12.038	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.965	-0.986	8.846	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.040	-0.010	9.656	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.051	-0.047	8.173	-0.224	-0.224	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.004	0.008	4.397	0.081	0.209	-0.001	-0.015	-0.111	0.000
23	A	23	VAL	0	-0.028	0.004	7.025	0.266	0.266	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.021	-0.029	3.184	-0.528	-0.089	0.014	-0.118	-0.335	0.000
25	A	25	PRO	0	-0.018	0.007	9.551	0.165	0.165	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.931	-0.942	12.201	-0.741	-0.741	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.027	-0.030	14.785	0.060	0.060	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.042	0.004	16.623	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.905	-0.948	18.397	-0.332	-0.332	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.869	-0.943	15.770	-0.600	-0.600	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	0.002	12.633	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.002	-0.005	15.352	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.043	-0.020	18.359	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.008	-0.011	13.525	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.012	-0.014	13.098	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.039	0.024	16.073	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.858	-0.929	17.172	-0.427	-0.427	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.904	-0.949	19.119	-0.244	-0.244	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-1.018	-0.999	16.891	-0.305	-0.305	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.014	0.000	14.620	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.810	0.908	11.974	0.564	0.564	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.055	0.021	5.767	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.025	-0.016	7.745	-0.263	-0.263	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.033	0.020	3.267	-0.474	-0.036	0.036	-0.090	-0.385	0.000
45	A	45	LEU	0	-0.034	-0.003	6.064	0.262	0.262	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.020	-0.010	5.700	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.838	0.915	8.032	0.824	0.824	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.012	0.004	11.667	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.064	-0.028	11.237	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.845	-0.920	16.292	-0.258	-0.258	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.032	0.008	17.547	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.060	-0.041	22.318	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.922	-0.969	25.220	-0.197	-0.197	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.072	-0.039	24.347	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.885	-0.952	26.145	-0.225	-0.225	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.043	-0.008	29.279	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.007	-0.010	31.472	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.048	-0.005	34.204	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.003	-0.003	36.862	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.023	-0.013	40.008	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.072	-0.042	42.069	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.064	0.043	41.499	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.011	-0.035	42.020	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.027	-0.023	42.079	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.065	0.027	41.744	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.032	0.023	38.185	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.011	43.186	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.031	-0.036	43.734	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.029	-0.008	43.374	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.015	-0.029	40.310	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.044	0.032	38.166	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.139	-0.044	37.577	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.011	0.012	32.552	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.048	-0.024	37.230	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.021	0.010	37.161	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.006	-0.002	34.239	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.851	-0.940	38.245	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.054	-0.019	33.803	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.930	-0.985	37.949	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.897	-0.942	40.831	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.034	-0.012	39.827	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.914	-0.944	44.484	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.065	-0.044	44.763	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.066	-0.025	42.008	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.935	-0.963	43.706	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.041	-0.009	46.738	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.989	-0.992	49.733	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.012	0.003	46.128	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.084	-0.035	47.334	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.034	0.017	46.710	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.046	-0.027	42.291	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.024	-0.012	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.025	-0.005	38.135	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.947	-0.989	36.397	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.026	-0.008	32.568	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.047	0.022	28.946	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.003	-0.017	30.318	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.003	0.020	24.986	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.015	-0.005	25.594	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.002	0.005	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.004	0.013	26.471	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.005	0.004	22.849	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.025	-0.035	17.746	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.024	-0.022	20.238	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.033	-0.004	16.046	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.017	0.001	18.291	0.024	0.024	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.067	0.016	17.790	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.050	0.002	16.010	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.823	0.941	13.007	0.384	0.384	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.044	0.021	8.293	0.136	0.136	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.035	0.002	8.610	-0.242	-0.242	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.023	0.004	3.403	-0.148	0.124	0.013	-0.056	-0.228	0.000
113	A	114	GLY	0	0.028	0.019	6.146	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.934	-0.972	2.872	-8.361	-5.252	0.417	-1.707	-1.818	-0.019
115	A	116	GLY	0	-0.023	-0.015	5.040	0.304	0.325	-0.001	-0.001	-0.019	0.000
116	A	117	SER	0	0.053	0.013	7.774	0.058	0.058	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.068	-0.033	8.716	0.125	0.125	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.023	0.016	8.822	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.026	-0.012	9.740	0.095	0.095	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.006	0.024	13.399	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.966	0.982	16.218	0.273	0.273	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.049	0.024	19.655	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.779	0.893	21.042	0.272	0.272	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.072	0.039	20.017	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.062	-0.024	14.972	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.932	0.966	19.410	0.242	0.242	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.001	0.006	17.591	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.020	0.011	21.363	0.019	0.019	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.056	-0.042	24.353	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.069	0.051	26.238	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.085	-0.019	20.644	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.915	-0.977	20.888	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.008	-0.003	16.520	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.014	-0.003	14.690	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.010	0.001	10.354	0.051	0.051	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.015	0.001	11.188	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.006	-0.032	7.465	0.017	0.017	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.026	-0.013	6.542	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.008	0.014	9.077	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.015	-0.012	11.480	0.090	0.090	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.011	0.019	14.943	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.031	-0.048	17.822	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.868	-0.910	20.784	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.029	0.039	21.811	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.053	-0.038	25.651	0.015	0.015	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.018	0.007	27.487	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.951	0.981	29.902	0.098	0.098	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.021	-0.021	32.579	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.065	0.052	32.558	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.015	-0.015	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.014	-0.003	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.043	0.012	27.487	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.822	-0.905	25.961	-0.134	-0.134	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.045	-0.024	20.999	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.033	-0.018	17.626	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.006	0.001	21.256	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.052	-0.028	20.534	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.770	-0.914	23.807	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.910	-0.937	26.996	-0.135	-0.135	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.098	-0.040	22.423	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.699	-0.861	22.749	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.075	-0.021	19.445	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.053	0.033	17.519	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.043	-0.034	11.673	0.021	0.021	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.002	0.002	14.455	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.706	-0.852	11.969	0.020	0.020	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.802	0.893	11.200	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.017	0.017	12.474	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.011	0.006	14.738	0.055	0.055	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.007	-0.006	17.235	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.032	0.006	20.279	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.879	0.929	21.501	0.158	0.158	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.017	0.003	22.443	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.029	0.029	26.452	0.012	0.012	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.878	0.928	28.857	0.130	0.130	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.017	0.021	27.449	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.003	0.023	23.376	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.022	-0.004	18.106	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.020	-0.015	24.301	0.018	0.018	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.113	-0.068	23.916	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.043	0.024	27.160	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.004	0.022	28.970	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.039	0.004	30.245	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.012	-0.005	30.291	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.774	-0.907	25.197	-0.139	-0.139	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.081	-0.045	25.134	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.787	0.904	23.455	0.073	0.073	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.067	0.038	20.889	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.052	-0.038	18.824	0.020	0.020	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.018	0.016	18.387	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.019	-0.005	15.849	0.027	0.027	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.065	-0.033	15.270	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.022	0.027	16.072	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.038	-0.023	17.900	0.031	0.031	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.011	0.010	19.692	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.874	-0.953	22.488	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.004	-0.013	24.148	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.013	27.178	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.039	-0.024	27.785	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.959	-0.978	30.150	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.068	-0.037	32.412	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.008	0.016	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.014	0.008	35.236	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.011	-0.018	37.302	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.787	-0.895	37.197	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.020	-0.005	34.046	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.121	-0.061	32.448	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.064	-0.023	28.501	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	TYR	0	0.032	0.025	31.446	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.047	-0.031	30.339	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.051	0.027	27.813	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.036	-0.040	25.262	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.046	-0.033	27.753	0.009	0.009	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.051	-0.041	26.491	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.849	-0.949	29.977	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.076	0.074	30.328	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.882	-0.955	31.216	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.072	-0.045	31.816	0.008	0.008	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.785	-0.891	28.317	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.044	-0.035	27.253	0.013	0.013	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.055	0.027	24.117	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.013	-0.004	22.788	0.014	0.014	0.000	0.000	0.000	0.000
223	A	225	MET	0	0.010	0.013	22.717	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.830	0.919	21.389	-0.081	-0.081	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.012	-0.001	20.373	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.042	-0.020	20.160	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.015	-0.021	21.324	0.017	0.017	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.006	0.011	22.967	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.010	-0.020	25.318	0.016	0.016	0.000	0.000	0.000	0.000
230	A	232	HIS	1	0.887	0.967	27.094	0.046	0.046	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.014	-0.018	28.512	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.026	-0.007	31.250	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.061	0.030	33.390	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.880	0.961	31.873	0.074	0.074	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.061	0.015	29.759	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.004	-0.029	28.691	0.008	0.008	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.919	0.971	30.700	0.068	0.068	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.031	-0.033	31.586	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.054	-0.040	33.492	0.009	0.009	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.829	-0.889	34.427	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.075	-0.031	34.643	0.009	0.009	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.045	0.042	29.978	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.041	-0.011	31.419	0.007	0.007	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.018	-0.025	27.450	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.075	-0.042	27.417	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	CYS	0	-0.028	0.003	27.006	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.073	0.023	25.006	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.068	-0.044	24.607	0.013	0.013	0.000	0.000	0.000	0.000
249	A	251	ASN	0	0.008	-0.004	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.042	-0.037	25.045	0.009	0.009	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.013	0.012	26.381	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.034	-0.037	28.157	0.007	0.007	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.841	-0.927	29.789	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.019	0.001	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.024	0.008	33.756	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.056	0.012	37.018	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	HIS	0	-0.050	-0.042	36.691	0.007	0.007	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.036	-0.010	32.927	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.028	-0.017	31.325	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.818	-0.905	35.087	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.037	-0.016	35.947	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.090	0.043	37.611	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.928	-0.982	39.341	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.004	0.007	38.896	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	GLY	0	-0.005	0.018	35.653	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.019	-0.015	35.101	0.005	0.005	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.003	-0.002	32.435	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.008	0.012	32.357	0.004	0.004	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.014	-0.008	31.583	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.733	-0.867	30.133	0.044	0.044	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.017	-0.001	29.871	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.011	-0.007	28.540	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.025	-0.017	29.360	0.005	0.005	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.041	0.029	30.350	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.035	-0.024	31.524	0.009	0.009	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.021	-0.024	33.140	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.051	0.039	33.267	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.882	-0.941	35.950	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.012	-0.005	38.825	0.005	0.005	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.028	-0.010	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.014	-0.019	36.562	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.887	-0.935	38.969	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	285	THR	0	-0.059	-0.026	40.076	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.009	-0.028	40.123	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.961	-0.983	41.569	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	288	GLY	0	-0.001	0.033	39.807	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.058	-0.036	39.373	0.003	0.003	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.023	0.001	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.031	0.000	37.017	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.024	-0.004	36.333	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.062	-0.019	35.251	0.003	0.003	0.000	0.000	0.000	0.000
292	A	294	PRO	0	0.028	0.014	38.407	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.014	-0.018	41.307	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.042	-0.008	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	THR	0	0.007	0.006	40.636	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.008	0.011	41.774	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.044	0.020	38.453	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.936	-0.960	38.287	0.042	0.042	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.054	-0.021	40.322	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	CYS	0	-0.108	-0.042	33.694	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	SER	0	0.001	0.020	36.791	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.066	-0.036	37.484	0.004	0.004	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.008	-0.004	36.630	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.019	-0.007	31.725	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.012	0.018	32.261	0.007	0.007	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.722	0.837	28.579	-0.049	-0.049	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.848	-0.923	34.391	0.047	0.047	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.020	-0.022	31.559	0.002	0.002	0.000	0.000	0.000	0.000
309	A	312	ILE	0	0.037	0.017	33.909	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	313	ASN	0	0.003	-0.001	32.753	0.005	0.005	0.000	0.000	0.000	0.000
311	A	314	GLY	0	-0.026	-0.008	33.477	0.002	0.002	0.000	0.000	0.000	0.000
312	A	315	PHE	0	0.017	-0.004	34.565	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.012	0.007	36.059	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	CYS	0	-0.111	-0.055	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	SER	0	0.037	0.019	36.340	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.033	0.038	38.785	0.003	0.003	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.066	-0.047	39.684	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.054	0.016	34.745	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	SER	0	-0.124	-0.078	39.937	0.005	0.005	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.843	-0.894	40.526	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.960	-0.999	41.024	0.007	0.007	0.000	0.000	0.000	0.000
322	A	325	SER	0	0.005	0.012	41.515	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	THR	0	0.023	-0.010	40.798	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	SER	0	-0.058	-0.028	41.402	0.001	0.001	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.078	0.032	35.450	0.001	0.001	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.015	0.005	36.476	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.002	-0.003	36.934	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ASP	-1	-0.879	-0.927	35.189	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	332	PHE	0	-0.070	-0.053	30.452	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.917	-0.963	32.693	0.021	0.021	0.000	0.000	0.000	0.000
331	A	334	GLY	0	-0.060	-0.028	32.681	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	335	LYS	1	0.877	0.958	28.963	0.007	0.007	0.000	0.000	0.000	0.000
333	A	336	ASN	0	0.001	0.008	24.474	0.017	0.017	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.019	0.011	26.059	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.026	0.021	23.503	0.014	0.014	0.000	0.000	0.000	0.000
336	A	339	SER	0	-0.032	-0.013	23.381	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.035	0.021	25.283	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	341	SER	0	-0.049	-0.020	25.296	0.012	0.012	0.000	0.000	0.000	0.000
339	A	342	ALA	0	0.048	0.026	27.679	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	343	TYR	0	0.086	0.029	29.087	0.006	0.006	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.058	-0.029	30.027	0.000	0.000	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.066	-0.028	26.211	0.004	0.004	0.000	0.000	0.000	0.000
343	A	346	VAL	0	-0.013	0.010	25.348	0.007	0.007	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.040	0.029	24.789	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.017	-0.015	25.023	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.918	0.946	20.668	-0.111	-0.111	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.035	0.024	20.271	0.009	0.009	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.022	-0.002	19.982	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.044	-0.012	19.281	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.075	-0.051	15.834	0.053	0.053	0.000	0.000	0.000	0.000
351	A	354	ALA	0	0.004	0.012	15.337	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	355	GLY	0	-0.004	0.000	15.689	0.002	0.002	0.000	0.000	0.000	0.000
353	A	356	GLN	0	-0.049	-0.033	11.192	0.105	0.105	0.000	0.000	0.000	0.000
354	A	357	GLY	0	-0.036	-0.010	10.690	0.021	0.021	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.130	-0.062	11.619	0.084	0.084	0.000	0.000	0.000	0.000
356	A	359	LEU	0	-0.030	-0.011	6.498	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)