FMO DATABASE

FMODB ID: 5JRMZ

Calculation Name: 1YGA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YGA

Chain ID: A

ChEMBL ID:

UniProt ID: P53757

Base Structure: X-ray

Registration Date: 2023-09-22

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5428807.360064
FMO2-HF: Nuclear repulsion	5297931.723551
FMO2-HF: Total energy	-130875.636513
FMO2-MP2: Total energy	-131258.047777

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-47.742	-46.169	-0.018	-0.735	-0.82	0.004

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.946 / q_NPA : -0.981

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	9	LYS	1	0.898	0.938	3.810	-31.157	-29.584	-0.018	-0.735	-0.820	0.004
4	A	10	TYR	0	0.007	-0.008	6.638	-2.973	-2.973	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.044	0.044	6.346	-2.102	-2.102	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.036	-0.033	7.370	-2.264	-2.264	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.006	0.003	7.818	2.185	2.185	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.014	0.005	10.707	-1.269	-1.269	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.007	0.000	13.863	0.235	0.235	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.059	0.016	16.415	-0.649	-0.649	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.900	-0.944	19.427	12.431	12.431	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.810	-0.898	18.968	15.001	15.001	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.911	0.947	21.739	-12.181	-12.181	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.849	0.926	24.803	-11.353	-11.353	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.059	0.041	24.184	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	22	GLN	0	0.019	0.008	17.748	0.049	0.049	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.043	0.028	18.517	-0.446	-0.446	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.028	-0.023	13.811	0.852	0.852	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.017	-0.004	13.231	-0.676	-0.676	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.018	0.016	10.416	1.964	1.964	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.029	0.001	6.353	-1.623	-1.623	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.026	-0.004	9.500	-0.903	-0.903	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.017	0.022	11.459	-1.004	-1.004	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.037	-0.017	12.969	-1.131	-1.131	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.026	-0.008	14.017	-1.616	-1.616	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.003	0.011	15.136	0.970	0.970	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.033	-0.018	14.090	-0.475	-0.475	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.832	-0.908	17.273	13.466	13.466	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.002	-0.002	19.250	0.409	0.409	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.813	0.911	19.253	-15.444	-15.444	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.021	0.000	23.846	0.076	0.076	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.026	-0.043	27.161	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.005	0.011	25.041	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.025	-0.008	25.920	0.046	0.046	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.032	-0.027	23.062	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.008	-0.006	25.129	-0.457	-0.457	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.021	0.016	22.101	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	44	GLN	0	-0.059	-0.014	24.212	0.587	0.587	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.055	0.015	20.661	0.274	0.274	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.096	-0.071	18.135	-0.588	-0.588	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.001	-0.002	17.227	0.395	0.395	0.000	0.000	0.000	0.000
42	A	48	ASN	0	-0.006	-0.008	14.393	2.727	2.727	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.052	0.011	11.482	-0.951	-0.951	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.012	-0.003	13.588	0.697	0.697	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.838	-0.912	14.746	15.372	15.372	0.000	0.000	0.000	0.000
46	A	52	TYR	0	0.022	0.007	16.183	-0.713	-0.713	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.066	-0.026	14.418	-0.433	-0.433	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.009	-0.004	18.220	-0.398	-0.398	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.782	-0.850	21.121	12.134	12.134	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.017	0.012	23.023	0.012	0.012	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.065	-0.043	25.155	-0.933	-0.933	0.000	0.000	0.000	0.000
52	A	58	MET	0	-0.018	0.012	23.226	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.009	-0.003	21.849	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.044	0.018	20.915	0.578	0.578	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.022	0.005	19.456	0.768	0.768	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.001	0.008	18.346	-0.991	-0.991	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.031	-0.016	20.424	0.344	0.344	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.033	0.037	22.953	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.786	0.866	23.061	-11.825	-11.825	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.022	-0.010	24.807	-0.373	-0.373	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.018	0.015	27.500	0.080	0.080	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.047	0.005	28.672	-0.486	-0.486	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.918	0.964	31.466	-8.464	-8.464	0.000	0.000	0.000	0.000
64	A	70	ILE	0	0.004	0.021	31.253	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.023	-0.004	35.290	0.048	0.048	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.945	0.960	38.538	-7.175	-7.175	0.000	0.000	0.000	0.000
67	A	73	GLY	0	-0.004	0.003	34.648	0.038	0.038	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.062	-0.030	35.098	0.128	0.128	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.071	0.045	31.748	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	76	SER	0	0.001	-0.006	37.283	0.044	0.044	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.046	-0.015	33.318	0.044	0.044	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.821	-0.922	38.061	7.663	7.663	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.865	-0.908	35.668	8.484	8.484	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.036	0.033	39.082	0.017	0.017	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.015	-0.020	38.620	0.161	0.161	0.000	0.000	0.000	0.000
76	A	82	HIS	1	0.833	0.902	33.472	-8.746	-8.746	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.861	0.927	35.021	-8.715	-8.715	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.005	0.022	29.595	0.230	0.230	0.000	0.000	0.000	0.000
79	A	85	THR	0	0.001	-0.026	29.789	-0.444	-0.444	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.065	-0.014	31.375	0.158	0.158	0.000	0.000	0.000	0.000
81	A	87	ASN	0	-0.006	-0.007	29.040	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	88	ASN	0	0.013	0.003	32.757	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	89	CYS	0	0.040	0.017	35.209	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.028	0.027	38.010	-0.194	-0.194	0.000	0.000	0.000	0.000
85	A	91	ASN	0	-0.010	-0.001	36.586	-0.174	-0.174	0.000	0.000	0.000	0.000
86	A	92	THR	0	0.054	0.016	30.464	0.004	0.004	0.000	0.000	0.000	0.000
87	A	93	ASN	0	-0.016	-0.023	31.002	-0.189	-0.189	0.000	0.000	0.000	0.000
88	A	94	HIS	0	0.062	0.021	26.316	0.314	0.314	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.013	-0.014	25.319	0.429	0.429	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.015	-0.019	26.407	0.324	0.324	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.032	0.014	24.510	0.450	0.450	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.011	0.018	22.877	0.536	0.536	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.022	-0.003	22.065	0.533	0.533	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.021	-0.001	18.382	0.563	0.563	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.019	0.018	17.007	0.555	0.555	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.002	0.002	16.664	0.792	0.792	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.748	0.870	15.015	-13.587	-13.587	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.028	0.000	8.336	-0.689	-0.689	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.015	0.027	10.851	-0.930	-0.930	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.860	0.919	5.876	-29.183	-29.183	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.021	0.008	7.490	-1.722	-1.722	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.004	0.004	8.430	2.547	2.547	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.005	-0.013	10.477	0.846	0.846	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.002	0.007	11.240	-1.148	-1.148	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.925	-0.953	13.536	14.895	14.895	0.000	0.000	0.000	0.000
106	A	112	ASN	0	-0.047	-0.040	17.074	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	113	PRO	0	0.003	0.011	19.652	-0.376	-0.376	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.013	0.005	22.963	-0.614	-0.614	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.969	0.967	23.927	-10.896	-10.896	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.000	0.003	23.486	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.005	0.023	22.976	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.014	-0.006	17.518	0.087	0.087	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.030	0.013	18.033	-0.359	-0.359	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.012	0.015	11.952	0.899	0.899	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.841	-0.915	14.089	15.029	15.029	0.000	0.000	0.000	0.000
116	A	122	PHE	0	-0.012	-0.002	9.917	1.810	1.810	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.870	0.926	12.514	-17.251	-17.251	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.013	0.007	12.912	1.521	1.521	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.021	0.023	15.210	-1.021	-1.021	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.712	-0.829	17.488	14.286	14.286	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.745	-0.871	19.434	14.159	14.159	0.000	0.000	0.000	0.000
122	A	128	HIS	1	0.789	0.899	21.469	-11.895	-11.895	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.097	-0.062	19.365	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	130	GLN	0	-0.051	-0.032	16.872	1.205	1.205	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.001	-0.011	14.528	-0.553	-0.553	0.000	0.000	0.000	0.000
126	A	132	ASN	0	-0.042	-0.011	16.479	0.007	0.007	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.047	0.030	19.336	-0.243	-0.243	0.000	0.000	0.000	0.000
128	A	134	ASN	0	0.017	-0.035	22.211	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.827	-0.887	24.222	10.258	10.258	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.028	-0.005	26.302	-0.497	-0.497	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.001	-0.005	27.423	0.273	0.273	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.046	0.018	27.843	0.088	0.088	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.844	-0.917	22.755	12.537	12.537	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.005	-0.008	22.793	-0.304	-0.304	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.880	-0.917	18.741	14.787	14.787	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.016	-0.022	18.480	-0.673	-0.673	0.000	0.000	0.000	0.000
137	A	143	THR	0	0.009	0.003	17.415	1.162	1.162	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.004	-0.001	16.614	-0.855	-0.855	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.893	0.942	16.485	-11.944	-11.944	0.000	0.000	0.000	0.000
140	A	146	TYR	0	0.009	-0.009	16.132	-1.044	-1.044	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.021	0.004	18.580	0.475	0.475	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.043	0.004	20.155	-0.490	-0.490	0.000	0.000	0.000	0.000
143	A	149	ASN	0	0.036	0.015	22.134	0.079	0.079	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.007	-0.032	23.073	-0.243	-0.243	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.053	-0.021	25.632	-0.242	-0.242	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.853	-0.925	29.074	8.888	8.888	0.000	0.000	0.000	0.000
147	A	153	MET	0	-0.054	-0.003	27.220	-0.248	-0.248	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.011	0.008	27.018	-0.069	-0.069	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.012	0.002	19.953	0.492	0.492	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.811	-0.888	23.441	10.575	10.575	0.000	0.000	0.000	0.000
151	A	157	MET	0	-0.032	-0.019	21.273	0.804	0.804	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.830	-0.901	21.688	11.263	11.263	0.000	0.000	0.000	0.000
153	A	159	TYR	0	-0.003	-0.015	20.976	0.469	0.469	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.009	-0.005	21.924	-0.502	-0.502	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.028	-0.018	21.910	0.618	0.618	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.039	0.015	22.824	-0.936	-0.936	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.005	0.000	24.325	0.472	0.472	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.013	0.018	22.203	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.928	0.959	25.390	-11.408	-11.408	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.008	0.009	27.643	0.160	0.160	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.817	-0.909	30.431	8.578	8.578	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.002	-0.012	32.229	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.030	-0.025	27.313	0.330	0.330	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.018	0.012	30.535	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.069	-0.030	25.047	0.395	0.395	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.019	-0.003	27.765	-0.347	-0.347	0.000	0.000	0.000	0.000
167	A	173	MET	0	0.016	0.020	20.820	0.088	0.088	0.000	0.000	0.000	0.000
168	A	174	THR	0	-0.022	-0.037	24.823	-0.327	-0.327	0.000	0.000	0.000	0.000
169	A	175	ASN	0	0.022	0.034	21.478	0.456	0.456	0.000	0.000	0.000	0.000
170	A	176	HIS	0	-0.021	-0.023	23.747	-0.765	-0.765	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.014	-0.019	23.022	0.218	0.218	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.061	-0.043	24.775	-0.686	-0.686	0.000	0.000	0.000	0.000
173	A	179	PHE	0	0.015	-0.013	26.047	0.314	0.314	0.000	0.000	0.000	0.000
174	A	180	ASN	0	0.006	-0.010	28.777	-0.446	-0.446	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.005	0.004	29.906	0.224	0.224	0.000	0.000	0.000	0.000
176	A	182	ASN	0	-0.004	0.002	32.202	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.896	0.947	24.057	-12.560	-12.560	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.003	0.002	29.336	0.062	0.062	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.854	0.928	31.306	-8.530	-8.530	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.043	-0.023	33.828	-0.320	-0.320	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.837	-0.887	27.243	11.138	11.138	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.839	0.886	29.257	-10.357	-10.357	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.011	-0.021	33.426	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.039	0.045	33.528	0.098	0.098	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.959	1.008	36.086	-7.921	-7.921	0.000	0.000	0.000	0.000
186	A	192	GLY	0	-0.017	-0.011	39.292	0.072	0.072	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.071	-0.053	35.882	0.024	0.024	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.929	-0.959	38.828	7.034	7.034	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.009	-0.022	37.442	0.203	0.203	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.819	0.907	39.412	-7.113	-7.113	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.007	0.019	38.208	0.246	0.246	0.000	0.000	0.000	0.000
192	A	198	CYS	0	-0.018	-0.003	39.667	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	199	SER	0	-0.019	-0.008	41.446	-0.254	-0.254	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.039	0.010	42.540	0.204	0.204	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.876	0.930	44.964	-6.288	-6.288	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.032	-0.038	41.451	0.191	0.191	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.034	0.024	39.371	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.784	-0.842	43.172	6.328	6.328	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.033	-0.017	40.647	0.067	0.067	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.017	-0.017	43.972	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.903	-0.962	43.790	6.537	6.537	0.000	0.000	0.000	0.000
202	A	208	GLY	0	-0.018	0.003	43.967	0.096	0.096	0.000	0.000	0.000	0.000
203	A	209	ALA	0	-0.035	-0.031	40.328	0.152	0.152	0.000	0.000	0.000	0.000
204	A	210	LEU	0	0.021	0.018	38.302	0.232	0.232	0.000	0.000	0.000	0.000
205	A	211	LEU	0	-0.032	-0.013	38.725	0.144	0.144	0.000	0.000	0.000	0.000
206	A	212	PRO	0	0.031	0.014	39.984	-0.193	-0.193	0.000	0.000	0.000	0.000
207	A	213	THR	0	-0.012	-0.032	42.953	0.019	0.019	0.000	0.000	0.000	0.000
208	A	214	GLY	0	0.012	0.017	45.415	-0.106	-0.106	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.838	0.918	46.491	-6.068	-6.068	0.000	0.000	0.000	0.000
210	A	216	ILE	0	0.001	-0.002	44.742	0.151	0.151	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.036	-0.018	46.627	-0.173	-0.173	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.808	-0.881	47.053	6.282	6.282	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.876	0.930	43.209	-7.169	-7.169	0.000	0.000	0.000	0.000
214	A	220	ASN	0	-0.003	-0.014	46.925	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	221	ILE	0	-0.036	-0.016	40.681	0.098	0.098	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.008	0.015	44.651	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	223	THR	0	0.048	-0.002	43.710	0.187	0.187	0.000	0.000	0.000	0.000
218	A	224	PHE	0	-0.015	-0.036	38.384	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.856	-0.899	44.244	6.440	6.440	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.004	0.025	47.081	-0.161	-0.161	0.000	0.000	0.000	0.000
221	A	227	THR	0	0.008	-0.010	47.876	0.137	0.137	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.940	0.970	48.647	-6.185	-6.185	0.000	0.000	0.000	0.000
223	A	229	PRO	0	0.011	0.013	43.359	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	230	THR	0	0.023	0.014	42.975	-0.142	-0.142	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.026	-0.012	42.452	0.161	0.161	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.007	0.001	37.341	-0.100	-0.100	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.014	-0.011	41.221	0.109	0.109	0.000	0.000	0.000	0.000
228	A	234	GLU	-1	-0.791	-0.877	40.397	8.059	8.059	0.000	0.000	0.000	0.000
229	A	235	ASP	-1	-0.896	-0.929	40.694	7.420	7.420	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.043	-0.002	42.635	0.026	0.026	0.000	0.000	0.000	0.000
231	A	237	PRO	0	0.003	-0.006	42.485	0.006	0.006	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.029	0.008	39.518	0.165	0.165	0.000	0.000	0.000	0.000
233	A	239	PHE	0	-0.045	-0.026	38.512	-0.187	-0.187	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.774	-0.900	35.576	8.875	8.875	0.000	0.000	0.000	0.000
235	A	241	CYS	0	-0.125	-0.030	37.682	-0.169	-0.169	0.000	0.000	0.000	0.000
236	A	242	THR	0	0.048	0.007	36.333	0.119	0.119	0.000	0.000	0.000	0.000
237	A	243	PHE	0	-0.015	0.001	38.011	-0.267	-0.267	0.000	0.000	0.000	0.000
238	A	244	ILE	0	0.023	-0.001	38.693	0.192	0.192	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.015	-0.004	35.488	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.861	-0.935	39.990	6.707	6.707	0.000	0.000	0.000	0.000
241	A	247	ALA	0	-0.001	-0.003	40.720	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	248	ASN	0	-0.012	-0.005	35.791	-0.139	-0.139	0.000	0.000	0.000	0.000
243	A	249	LYS	1	0.844	0.914	39.026	-6.636	-6.636	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.864	-0.929	40.948	6.851	6.851	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.012	0.012	34.296	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.848	0.913	38.999	-7.077	-7.077	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.029	0.015	35.999	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	254	THR	0	0.019	-0.014	31.037	0.009	0.009	0.000	0.000	0.000	0.000
249	A	255	ASP	-1	-0.786	-0.826	31.080	9.633	9.633	0.000	0.000	0.000	0.000
250	A	256	SER	0	-0.010	-0.015	30.663	-0.243	-0.243	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.026	-0.021	28.440	-0.198	-0.198	0.000	0.000	0.000	0.000
252	A	258	SER	0	-0.041	-0.032	31.889	-0.205	-0.205	0.000	0.000	0.000	0.000
253	A	259	VAL	0	-0.050	-0.020	34.669	-0.260	-0.260	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.048	-0.017	35.098	-0.388	-0.388	0.000	0.000	0.000	0.000
255	A	261	LYS	1	0.958	0.976	34.898	-7.209	-7.209	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.008	0.006	30.293	0.027	0.027	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.004	-0.001	33.897	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	264	PRO	0	0.001	0.017	35.184	0.173	0.173	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.019	-0.045	34.167	-0.239	-0.239	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.017	0.003	33.814	-0.166	-0.166	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.834	0.916	35.202	-7.692	-7.692	0.000	0.000	0.000	0.000
262	A	268	ALA	0	0.026	0.008	34.744	-0.152	-0.152	0.000	0.000	0.000	0.000
263	A	269	TYR	0	-0.025	-0.013	36.284	0.153	0.153	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.037	0.023	36.342	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	271	PRO	0	0.014	0.009	38.109	0.076	0.076	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.892	-0.940	38.401	7.927	7.927	0.000	0.000	0.000	0.000
267	A	273	SER	0	-0.065	-0.051	34.202	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	274	HIS	1	0.858	0.921	35.949	-7.628	-7.628	0.000	0.000	0.000	0.000
269	A	275	ILE	0	0.021	0.028	30.792	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	276	LYS	1	0.908	0.954	34.628	-8.135	-8.135	0.000	0.000	0.000	0.000
271	A	277	PHE	0	0.001	-0.009	29.017	0.232	0.232	0.000	0.000	0.000	0.000
272	A	278	GLU	-1	-0.847	-0.913	32.258	8.029	8.029	0.000	0.000	0.000	0.000
273	A	279	VAL	0	0.024	0.015	29.845	0.342	0.342	0.000	0.000	0.000	0.000
274	A	280	SER	0	0.027	0.012	31.040	-0.476	-0.476	0.000	0.000	0.000	0.000
275	A	281	THR	0	-0.001	-0.024	29.829	0.335	0.335	0.000	0.000	0.000	0.000
276	A	282	THR	0	0.033	0.029	31.018	-0.171	-0.171	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.744	-0.810	30.266	9.533	9.533	0.000	0.000	0.000	0.000
278	A	284	PRO	0	0.021	0.021	33.184	-0.179	-0.179	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.059	-0.027	34.997	-0.241	-0.241	0.000	0.000	0.000	0.000
280	A	286	VAL	0	0.026	-0.001	32.833	0.296	0.296	0.000	0.000	0.000	0.000
281	A	287	HIS	0	-0.040	-0.023	33.028	-0.352	-0.352	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.026	0.011	33.212	0.268	0.268	0.000	0.000	0.000	0.000
283	A	289	TYR	0	0.035	0.011	30.966	-0.234	-0.234	0.000	0.000	0.000	0.000
284	A	290	THR	0	-0.060	-0.060	33.381	0.212	0.212	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.081	0.030	32.535	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	292	ASP	-1	-0.757	-0.846	33.166	8.346	8.346	0.000	0.000	0.000	0.000
287	A	293	ASN	0	-0.037	-0.024	33.527	-0.255	-0.255	0.000	0.000	0.000	0.000
288	A	294	LEU	0	-0.068	-0.001	28.523	0.202	0.202	0.000	0.000	0.000	0.000
289	A	295	CYS	0	0.009	-0.002	29.959	-0.249	-0.249	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.030	0.016	28.153	0.442	0.442	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.859	0.917	22.425	-13.835	-13.835	0.000	0.000	0.000	0.000
292	A	298	PHE	0	-0.041	-0.016	23.259	-0.137	-0.137	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.031	0.024	29.260	-0.149	-0.149	0.000	0.000	0.000	0.000
294	A	300	PRO	0	0.017	0.021	32.713	0.166	0.166	0.000	0.000	0.000	0.000
295	A	301	ARG	1	0.798	0.878	34.376	-8.047	-8.047	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.031	-0.019	31.005	0.037	0.037	0.000	0.000	0.000	0.000
297	A	303	GLY	0	0.019	-0.013	30.018	0.282	0.282	0.000	0.000	0.000	0.000
298	A	304	PHE	0	-0.030	-0.008	31.095	-0.195	-0.195	0.000	0.000	0.000	0.000
299	A	305	ALA	0	0.027	0.023	28.990	0.295	0.295	0.000	0.000	0.000	0.000
300	A	306	VAL	0	-0.043	-0.034	29.501	-0.387	-0.387	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.025	0.015	28.111	0.318	0.318	0.000	0.000	0.000	0.000
302	A	308	GLN	0	0.037	0.042	25.551	-0.497	-0.497	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.034	0.032	29.589	0.350	0.350	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.723	0.823	30.367	-9.788	-9.788	0.000	0.000	0.000	0.000
305	A	311	TYR	0	-0.006	-0.012	34.179	-0.082	-0.082	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.007	0.006	34.993	0.237	0.237	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.742	-0.877	35.811	7.632	7.632	0.000	0.000	0.000	0.000
308	A	314	ALA	0	0.033	0.021	35.765	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.006	0.004	34.627	-0.149	-0.149	0.000	0.000	0.000	0.000
310	A	316	ASN	0	-0.070	-0.058	36.875	-0.118	-0.118	0.000	0.000	0.000	0.000
311	A	317	ARG	1	0.784	0.900	40.119	-7.490	-7.490	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.873	-0.948	41.502	6.962	6.962	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.948	-0.974	43.155	6.862	6.862	0.000	0.000	0.000	0.000
314	A	320	TRP	0	-0.031	-0.036	39.008	0.173	0.173	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.880	0.948	38.108	-7.560	-7.560	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.007	0.000	37.153	0.198	0.198	0.000	0.000	0.000	0.000
317	A	323	CYS	0	-0.062	-0.018	35.356	0.194	0.194	0.000	0.000	0.000	0.000
318	A	324	VAL	0	0.025	0.014	32.635	0.297	0.297	0.000	0.000	0.000	0.000
319	A	325	LEU	0	-0.039	-0.007	32.532	0.250	0.250	0.000	0.000	0.000	0.000
320	A	326	LEU	0	0.022	0.022	27.476	-0.122	-0.122	0.000	0.000	0.000	0.000
321	A	327	LYS	1	0.893	0.942	31.804	-7.921	-7.921	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.885	0.929	31.069	-8.380	-8.380	0.000	0.000	0.000	0.000
323	A	329	GLY	0	-0.030	-0.012	30.912	-0.265	-0.265	0.000	0.000	0.000	0.000
324	A	330	GLU	-1	-0.941	-0.949	31.975	8.485	8.485	0.000	0.000	0.000	0.000
325	A	331	VAL	0	-0.020	-0.021	26.749	0.382	0.382	0.000	0.000	0.000	0.000
326	A	332	TYR	0	0.003	0.005	25.517	-0.213	-0.213	0.000	0.000	0.000	0.000
327	A	333	THR	0	0.019	-0.023	26.481	0.414	0.414	0.000	0.000	0.000	0.000
328	A	334	SER	0	-0.038	-0.049	26.327	-0.276	-0.276	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.845	0.914	25.998	-10.492	-10.492	0.000	0.000	0.000	0.000
330	A	336	THR	0	-0.010	0.002	26.232	-0.557	-0.557	0.000	0.000	0.000	0.000
331	A	337	GLN	0	-0.060	-0.043	26.142	0.125	0.125	0.000	0.000	0.000	0.000
332	A	338	TYR	0	-0.010	0.002	24.016	-0.203	-0.203	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.907	0.934	27.800	-8.997	-8.997	0.000	0.000	0.000	0.000
334	A	340	PHE	0	-0.021	-0.026	26.787	-0.161	-0.161	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.849	-0.927	31.168	8.494	8.494	0.000	0.000	0.000	0.000
336	A	342	ILE	0	-0.081	-0.022	30.791	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)