FMO DATABASE

FMODB ID: YNNV2

Calculation Name: 3U28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U28

Chain ID: A

ChEMBL ID:

UniProt ID: P33322

Base Structure: X-ray

Registration Date: 2023-09-27

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5171714.630354
FMO2-HF: Nuclear repulsion	5034890.617735
FMO2-HF: Total energy	-136824.012619
FMO2-MP2: Total energy	-137218.208621

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-143.34	-135.768	1.335	-4.474	-4.433	0.041

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.969

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	7	VAL	0	-0.018	-0.022	3.806	-7.244	-4.869	-0.014	-1.148	-1.213	0.002
4	A	8	ILE	0	0.000	0.012	5.630	3.325	3.325	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.992	1.016	2.661	-81.543	-78.412	0.282	-1.858	-1.555	0.021
6	A	10	PRO	0	-0.029	-0.018	8.415	-2.447	-2.447	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.937	-0.968	8.824	29.418	29.418	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.038	0.018	12.415	-1.845	-1.845	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.018	0.021	10.366	0.766	0.766	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.010	-0.010	12.523	-1.440	-1.440	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.033	0.043	14.271	0.902	0.902	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.042	-0.019	15.645	-0.598	-0.598	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.046	-0.031	10.792	1.101	1.101	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.802	-0.888	11.934	20.913	20.913	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.038	-0.039	8.638	2.131	2.131	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.044	-0.030	10.328	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.881	-0.940	9.625	19.792	19.792	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.084	-0.025	5.079	2.404	2.404	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.033	0.012	6.869	-2.528	-2.528	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.003	-0.017	9.706	0.153	0.153	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.000	0.002	12.869	-0.362	-0.362	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.019	-0.006	8.081	-0.553	-0.553	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.979	1.022	11.147	-16.001	-16.001	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.002	-0.015	12.390	-0.876	-0.876	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.021	0.003	8.132	-1.162	-1.162	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.880	-0.926	12.341	18.663	18.663	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.949	0.963	13.904	-17.444	-17.444	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.092	-0.015	15.138	-0.842	-0.842	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.031	0.022	17.974	0.330	0.330	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.012	-0.022	16.915	0.566	0.566	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.854	0.921	19.616	-12.310	-12.310	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.072	-0.055	19.709	-0.559	-0.559	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.014	0.011	16.736	0.654	0.654	0.000	0.000	0.000	0.000
34	A	38	HIS	0	0.025	0.030	15.200	1.578	1.578	0.000	0.000	0.000	0.000
35	A	39	TYR	0	-0.078	-0.081	9.387	-1.644	-1.644	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.008	0.003	14.632	0.669	0.669	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.015	0.001	10.685	-0.655	-0.655	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.009	-0.012	12.792	-1.168	-1.168	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.023	0.007	11.290	1.202	1.202	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.004	0.002	12.318	-1.105	-1.105	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.000	-0.010	12.574	0.981	0.981	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.019	-0.022	9.441	1.870	1.870	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.019	0.021	6.337	0.418	0.418	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.003	-0.008	8.279	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.044	0.005	7.773	-0.950	-0.950	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.890	0.955	2.646	-66.105	-64.039	1.067	-1.468	-1.665	0.018
47	A	51	ARG	1	0.778	0.895	8.563	-19.444	-19.444	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.775	-0.888	11.955	17.363	17.363	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.063	0.030	14.339	-0.441	-0.441	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.971	0.988	17.015	-13.087	-13.087	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.027	-0.022	15.415	-0.325	-0.325	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.066	-0.062	12.821	0.344	0.344	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.047	0.020	16.215	-0.372	-0.372	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.038	-0.039	19.818	-0.342	-0.342	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.082	-0.051	17.266	-0.460	-0.460	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.069	0.044	18.407	0.605	0.605	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.045	-0.044	19.840	-0.772	-0.772	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.044	0.023	21.146	0.369	0.369	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.042	-0.016	23.328	-0.861	-0.861	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.030	0.010	24.975	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.748	-0.868	28.178	8.848	8.848	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.711	0.879	30.949	-7.930	-7.930	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.058	0.027	33.900	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.024	-0.027	36.809	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.020	-0.039	40.404	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	70	PRO	0	0.040	0.047	38.213	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.005	-0.022	39.787	0.130	0.130	0.000	0.000	0.000	0.000
68	A	72	SER	0	0.042	-0.002	35.605	0.194	0.194	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.028	-0.021	35.536	0.285	0.285	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.850	-0.916	36.855	7.317	7.317	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.029	0.020	32.910	0.134	0.134	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.006	-0.004	31.191	0.244	0.244	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.018	-0.005	32.434	0.217	0.217	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.016	-0.002	34.251	0.142	0.142	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.041	0.025	27.745	0.100	0.100	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.922	0.967	29.563	-8.886	-8.886	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.916	0.954	30.847	-8.195	-8.195	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.040	-0.014	28.192	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.022	0.004	24.509	0.123	0.123	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.771	0.902	27.139	-10.039	-10.039	0.000	0.000	0.000	0.000
81	A	85	CYS	0	-0.033	0.021	26.280	0.027	0.027	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.894	-0.945	27.680	9.605	9.605	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.853	0.910	28.413	-10.044	-10.044	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.029	0.017	28.125	0.291	0.291	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.024	-0.003	29.184	-0.346	-0.346	0.000	0.000	0.000	0.000
86	A	90	HIS	0	0.035	0.019	29.401	0.401	0.401	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.050	0.036	29.034	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.003	0.000	30.983	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.049	-0.023	34.731	0.159	0.159	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.023	0.037	34.410	-0.117	-0.117	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.911	-0.967	38.050	6.971	6.971	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.017	-0.009	40.560	0.124	0.124	0.000	0.000	0.000	0.000
93	A	97	LYN	0	0.048	0.040	41.379	0.132	0.132	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.043	0.003	37.985	0.011	0.011	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.020	0.018	36.269	0.148	0.148	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.077	0.039	32.900	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.047	-0.026	27.840	0.049	0.049	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.031	-0.009	30.023	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.037	0.010	24.825	0.198	0.198	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.023	-0.013	26.684	-0.303	-0.303	0.000	0.000	0.000	0.000
101	A	105	CYS	0	-0.061	-0.029	24.774	0.509	0.509	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.079	0.030	22.629	-0.571	-0.571	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.803	-0.891	23.779	11.861	11.861	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.937	0.964	18.059	-15.032	-15.032	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.039	0.029	21.789	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.020	-0.009	23.376	-0.441	-0.441	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.772	0.887	24.400	-12.261	-12.261	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.014	0.006	21.824	-0.278	-0.278	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.036	0.033	26.447	-0.148	-0.148	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.923	0.961	29.386	-9.865	-9.865	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.053	-0.026	27.525	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.044	0.014	25.835	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.084	-0.050	29.354	-0.317	-0.317	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.041	-0.013	32.910	-0.251	-0.251	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.007	0.015	30.168	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.050	0.024	32.205	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.808	0.909	32.332	-8.658	-8.658	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.835	-0.905	32.440	8.968	8.968	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.016	-0.031	34.999	0.150	0.150	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.070	0.042	36.712	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.072	-0.029	39.166	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.071	0.040	42.682	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.018	-0.007	45.822	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.895	0.947	49.077	-5.679	-5.679	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.022	-0.013	52.243	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.114	-0.109	55.270	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.872	-0.924	58.640	4.831	4.831	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.009	0.010	58.796	0.098	0.098	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.036	-0.022	55.597	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.927	0.953	59.908	-4.745	-4.745	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.805	-0.900	58.800	5.281	5.281	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.876	-0.954	55.495	5.535	5.535	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.921	0.951	54.194	-5.412	-5.412	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.829	-0.913	54.253	5.386	5.386	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.007	0.008	50.047	0.050	0.050	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.020	0.003	49.600	0.086	0.086	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.839	0.913	50.150	-5.385	-5.385	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.025	0.005	52.317	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.041	-0.030	44.960	0.025	0.025	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.903	-0.946	46.880	6.633	6.633	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.073	-0.028	48.811	0.070	0.070	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.068	-0.031	48.645	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.007	-0.002	44.809	0.170	0.170	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.064	0.026	44.670	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.050	-0.030	45.479	0.067	0.067	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.021	0.015	46.502	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.007	-0.010	48.547	0.061	0.061	0.000	0.000	0.000	0.000
148	A	152	GLN	0	0.067	0.026	46.209	0.063	0.063	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.891	0.934	50.180	-5.470	-5.470	0.000	0.000	0.000	0.000
150	A	154	PRO	0	-0.006	0.010	47.754	0.010	0.010	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.000	0.003	47.789	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.042	-0.020	50.102	0.074	0.074	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.068	0.042	52.650	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.029	0.002	56.032	0.062	0.062	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.003	0.002	56.758	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.043	0.003	57.203	0.087	0.087	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.926	0.972	51.887	-5.705	-5.705	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.907	0.953	51.880	-5.577	-5.577	0.000	0.000	0.000	0.000
159	A	163	GLN	0	0.022	0.023	50.737	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.014	-0.001	51.519	0.101	0.101	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.869	0.941	43.644	-6.741	-6.741	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.065	0.037	46.668	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.799	0.910	41.847	-6.969	-6.969	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.037	0.017	41.444	-0.179	-0.179	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.047	-0.010	41.272	0.200	0.200	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.015	-0.019	36.810	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.854	-0.921	36.533	8.104	8.104	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.054	-0.030	40.450	0.008	0.008	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.048	0.029	40.822	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.016	-0.013	42.771	0.038	0.038	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.058	-0.019	39.613	0.024	0.024	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.905	-0.966	43.639	6.659	6.659	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.052	-0.033	46.715	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.812	-0.893	50.166	5.690	5.690	0.000	0.000	0.000	0.000
175	A	179	ASN	0	0.035	0.006	52.596	0.009	0.009	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.957	0.982	55.882	-5.271	-5.271	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.890	0.947	49.349	-6.049	-6.049	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.003	0.014	54.569	0.005	0.005	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.042	-0.022	49.464	0.051	0.051	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.051	0.039	48.918	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.012	0.003	42.389	0.050	0.050	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.025	0.002	43.150	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.022	-0.013	34.717	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.007	-0.012	39.011	-0.175	-0.175	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.057	0.054	35.248	0.170	0.170	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.086	-0.046	37.002	-0.230	-0.230	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.772	-0.885	36.781	7.650	7.650	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.013	0.021	35.875	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	193	GLY	0	-0.040	-0.038	37.721	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	194	THR	0	0.048	0.018	40.674	-0.270	-0.270	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.034	-0.029	41.848	0.076	0.076	0.000	0.000	0.000	0.000
192	A	196	MET	0	0.091	0.042	41.468	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.986	0.992	44.549	-6.216	-6.216	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.018	-0.027	47.467	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.020	0.035	45.128	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	200	CYS	0	0.015	0.017	47.094	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.030	-0.007	49.933	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	202	HIS	0	-0.035	-0.032	51.191	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.056	0.040	48.425	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.017	0.014	52.917	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.077	-0.048	55.796	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.011	-0.010	54.045	-0.096	-0.096	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.021	0.004	53.973	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	208	GLY	0	-0.044	0.002	58.153	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.026	-0.013	58.072	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.017	0.027	58.246	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.048	-0.004	54.444	0.034	0.034	0.000	0.000	0.000	0.000
208	A	212	HIS	0	-0.055	0.009	51.551	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	213	MET	0	0.002	0.002	44.499	0.059	0.059	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.025	-0.007	47.994	-0.176	-0.176	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.943	-0.979	43.470	6.846	6.846	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.049	-0.035	40.048	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.823	0.900	32.069	-8.743	-8.743	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.790	0.883	32.885	-8.764	-8.764	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.043	0.019	31.858	0.161	0.161	0.000	0.000	0.000	0.000
216	A	220	ARG	1	0.942	0.976	25.719	-10.243	-10.243	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.038	-0.010	29.115	-0.498	-0.498	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.009	-0.018	28.068	0.333	0.333	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.009	-0.008	23.162	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.019	0.004	21.229	0.379	0.379	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.004	-0.021	25.024	-0.567	-0.567	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.810	-0.938	26.021	9.453	9.453	0.000	0.000	0.000	0.000
223	A	227	ASN	0	0.000	0.004	25.656	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.857	-0.907	21.668	12.521	12.521	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.044	-0.048	18.682	-0.284	-0.284	0.000	0.000	0.000	0.000
226	A	230	MET	0	-0.044	0.016	21.985	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	231	VAL	0	0.024	0.028	23.104	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	THR	0	0.012	-0.003	26.212	-0.399	-0.399	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.003	-0.033	28.521	0.203	0.203	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.024	0.013	30.529	0.091	0.091	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.732	-0.850	25.635	10.720	10.720	0.000	0.000	0.000	0.000
232	A	236	VAL	0	-0.064	-0.038	25.954	0.333	0.333	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.046	-0.032	27.020	0.099	0.099	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.874	-0.932	27.836	9.776	9.776	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.016	-0.018	22.851	0.211	0.211	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.050	-0.039	24.306	0.512	0.512	0.000	0.000	0.000	0.000
237	A	241	TRP	0	0.023	0.026	26.207	0.101	0.101	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.033	0.025	23.350	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.019	0.014	20.618	0.008	0.008	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.789	-0.911	24.194	10.571	10.571	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.125	-0.071	27.554	-0.412	-0.412	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.064	-0.046	24.546	0.030	0.030	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.892	0.946	22.634	-11.070	-11.070	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.809	-0.859	19.175	15.539	15.539	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.836	-0.942	15.698	17.161	17.161	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.062	-0.048	16.422	0.023	0.023	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.045	0.029	17.427	0.193	0.193	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.045	-0.004	19.589	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.742	0.851	12.489	-19.643	-19.643	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.004	0.020	16.039	0.564	0.564	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.002	0.015	17.842	-0.188	-0.188	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.063	-0.003	18.529	-0.440	-0.440	0.000	0.000	0.000	0.000
253	A	257	GLN	0	0.024	0.035	16.589	1.393	1.393	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.013	0.009	12.848	-0.529	-0.529	0.000	0.000	0.000	0.000
255	A	259	LEU	0	0.021	0.018	16.054	-0.477	-0.477	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.730	-0.851	14.415	17.257	17.257	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.007	-0.010	16.717	0.185	0.185	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.062	-0.028	17.698	-0.493	-0.493	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.064	-0.043	18.982	-0.598	-0.598	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.001	-0.002	16.504	0.052	0.052	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.000	0.015	19.100	0.069	0.069	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.076	-0.024	21.456	-0.543	-0.543	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.899	0.946	21.009	-10.329	-10.329	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.766	0.847	14.856	-17.262	-17.262	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.019	0.003	19.935	-0.232	-0.232	0.000	0.000	0.000	0.000
266	A	270	VAL	0	-0.075	-0.004	13.807	0.224	0.224	0.000	0.000	0.000	0.000
267	A	271	VAL	0	0.010	-0.014	16.961	-0.654	-0.654	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.930	0.966	16.058	-13.802	-13.802	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.717	-0.857	12.557	21.847	21.847	0.000	0.000	0.000	0.000
270	A	274	SER	0	-0.047	-0.033	15.864	-0.815	-0.815	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.036	-0.021	19.227	-0.856	-0.856	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.035	0.027	16.278	-0.665	-0.665	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.029	-0.020	19.730	-1.005	-1.005	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.043	0.006	22.286	-0.492	-0.492	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.004	0.016	22.139	-0.538	-0.538	0.000	0.000	0.000	0.000
276	A	280	CYS	0	-0.051	-0.036	21.685	-0.351	-0.351	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.129	-0.086	24.711	-0.661	-0.661	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.001	0.007	27.843	-0.366	-0.366	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.018	-0.004	28.097	-0.286	-0.286	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.924	0.955	28.317	-9.513	-9.513	0.000	0.000	0.000	0.000
281	A	285	LEU	0	0.004	0.026	22.285	0.229	0.229	0.000	0.000	0.000	0.000
282	A	286	MET	0	0.008	0.009	25.905	-0.448	-0.448	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.104	0.049	25.305	0.591	0.591	0.000	0.000	0.000	0.000
284	A	288	PRO	0	-0.004	0.000	24.632	0.522	0.522	0.000	0.000	0.000	0.000
285	A	289	GLY	0	-0.051	-0.030	21.814	0.532	0.532	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.016	0.001	20.428	0.795	0.795	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.004	-0.003	14.516	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.871	0.902	13.703	-20.677	-20.677	0.000	0.000	0.000	0.000
289	A	293	TYR	0	0.004	-0.006	18.542	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.727	-0.838	20.061	14.990	14.990	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.893	-0.942	21.645	11.640	11.640	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.034	0.008	24.422	0.061	0.061	0.000	0.000	0.000	0.000
293	A	297	ILE	0	-0.081	-0.021	23.476	-0.200	-0.200	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.863	-0.928	27.791	9.314	9.314	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.023	-0.020	31.184	0.196	0.196	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.076	-0.052	32.527	-0.252	-0.252	0.000	0.000	0.000	0.000
297	A	301	ASP	-1	-0.769	-0.862	28.918	10.000	10.000	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.971	-0.991	27.633	10.262	10.262	0.000	0.000	0.000	0.000
299	A	303	ILE	0	-0.012	-0.010	23.765	0.204	0.204	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.039	-0.017	19.303	-0.184	-0.184	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.007	0.000	20.182	0.334	0.334	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.032	0.005	13.831	0.046	0.046	0.000	0.000	0.000	0.000
303	A	307	THR	0	0.002	-0.031	12.704	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	308	THR	0	0.034	0.004	10.234	0.752	0.752	0.000	0.000	0.000	0.000
305	A	309	LYS	1	0.860	0.944	8.033	-23.003	-23.003	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.041	0.010	9.164	0.896	0.896	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.809	-0.861	11.571	20.557	20.557	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.037	0.007	13.793	-0.502	-0.502	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.034	-0.018	17.346	-0.385	-0.385	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.001	-0.022	19.616	-0.671	-0.671	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.021	0.041	22.405	0.334	0.334	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.024	-0.039	24.855	-0.342	-0.342	0.000	0.000	0.000	0.000
313	A	317	ILE	0	0.012	0.026	26.827	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.046	0.018	27.968	0.079	0.079	0.000	0.000	0.000	0.000
315	A	319	GLN	0	-0.065	-0.051	29.216	-0.566	-0.566	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.001	0.004	29.447	-0.087	-0.087	0.000	0.000	0.000	0.000
317	A	321	SER	0	0.040	0.042	29.505	0.340	0.340	0.000	0.000	0.000	0.000
318	A	322	THR	0	0.005	-0.024	25.474	0.058	0.058	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.021	0.003	27.756	0.262	0.262	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.842	-0.920	30.350	9.242	9.242	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.064	-0.038	24.989	0.136	0.136	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.040	-0.006	26.992	0.368	0.368	0.000	0.000	0.000	0.000
323	A	327	SER	0	-0.033	-0.010	27.939	-0.043	-0.043	0.000	0.000	0.000	0.000
324	A	328	CYS	0	0.005	0.026	30.759	-0.295	-0.295	0.000	0.000	0.000	0.000
325	A	329	ASP	-1	-0.884	-0.937	29.977	10.376	10.376	0.000	0.000	0.000	0.000
326	A	330	HIS	0	-0.080	-0.041	30.584	0.338	0.338	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.077	0.036	31.581	-0.143	-0.143	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.040	-0.036	29.952	0.368	0.368	0.000	0.000	0.000	0.000
329	A	333	VAL	0	0.072	0.026	24.785	-0.107	-0.107	0.000	0.000	0.000	0.000
330	A	334	ALA	0	0.010	0.010	25.958	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	335	SER	0	-0.010	0.000	28.031	-0.113	-0.113	0.000	0.000	0.000	0.000
332	A	336	VAL	0	-0.041	-0.020	25.770	0.068	0.068	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.896	0.978	28.170	-9.985	-9.985	0.000	0.000	0.000	0.000
334	A	338	ARG	1	0.898	0.922	26.796	-10.486	-10.486	0.000	0.000	0.000	0.000
335	A	339	CYS	0	0.028	0.029	23.927	0.407	0.407	0.000	0.000	0.000	0.000
336	A	340	ILE	0	-0.068	-0.030	20.576	-0.429	-0.429	0.000	0.000	0.000	0.000
337	A	341	MET	0	-0.007	0.008	16.200	-0.153	-0.153	0.000	0.000	0.000	0.000
338	A	342	GLU	-1	-0.932	-0.979	20.515	11.527	11.527	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.981	0.975	21.652	-10.048	-10.048	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.817	-0.897	23.052	11.817	11.817	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.025	0.003	15.463	0.159	0.159	0.000	0.000	0.000	0.000
342	A	346	TYR	0	0.011	-0.033	12.809	0.770	0.770	0.000	0.000	0.000	0.000
343	A	347	PRO	0	0.016	0.025	17.952	-0.816	-0.816	0.000	0.000	0.000	0.000
344	A	348	ARG	1	0.920	0.959	21.058	-10.838	-10.838	0.000	0.000	0.000	0.000
345	A	349	ARG	1	0.940	0.979	23.195	-12.835	-12.835	0.000	0.000	0.000	0.000
346	A	350	TRP	0	0.041	0.025	24.863	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)