FMO DATABASE

FMODB ID: 72M3K

Calculation Name: 2ZQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZQ5

Chain ID: A

ChEMBL ID:

UniProt ID: P71872

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	365
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6272650.165822
FMO2-HF: Nuclear repulsion	6127698.969228
FMO2-HF: Total energy	-144951.196593
FMO2-MP2: Total energy	-145375.215384

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:ARG)

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

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.
-250.327	-253.753	33.123	-16.051	-13.645	-0.163

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.880

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	ASP	-1	-0.753	-0.826	1.717	-127.258	-131.918	33.008	-15.581	-12.766	-0.163
4	A	10	VAL	0	0.001	0.001	4.320	1.909	2.087	-0.001	-0.075	-0.102	0.000
5	A	11	ALA	0	-0.017	-0.005	6.613	1.087	1.087	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.007	-0.032	6.914	2.739	2.739	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.090	0.030	9.061	1.010	1.010	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.836	-0.904	12.729	-18.827	-18.827	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.847	-0.886	7.358	-39.312	-39.312	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.006	0.013	11.250	0.975	0.975	0.000	0.000	0.000	0.000
11	A	17	HIS	0	0.008	0.014	13.776	2.157	2.157	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.012	0.009	14.430	0.948	0.948	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.080	-0.065	12.394	0.502	0.502	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.003	0.001	14.737	0.579	0.579	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.012	-0.016	17.750	0.469	0.469	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.868	0.928	14.128	19.888	19.888	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.063	-0.024	17.292	0.119	0.119	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.012	-0.001	19.324	0.521	0.521	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.013	0.008	22.516	0.541	0.541	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.026	0.000	23.734	0.452	0.452	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.866	-0.939	23.356	-12.766	-12.766	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.773	-0.856	24.238	-11.231	-11.231	0.000	0.000	0.000	0.000
23	A	29	PHE	0	0.016	-0.005	20.229	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.007	0.002	24.970	0.070	0.070	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.082	-0.064	26.557	-0.406	-0.406	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.822	-0.940	23.073	-13.942	-13.942	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.858	-0.900	26.203	-10.314	-10.314	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.818	-0.867	26.825	-11.811	-11.811	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.019	-0.024	23.923	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.007	-0.009	20.119	-0.362	-0.362	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.860	0.927	17.656	15.187	15.187	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.831	-0.881	17.934	-14.660	-14.660	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.003	0.017	18.461	-0.760	-0.760	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.020	-0.023	14.718	-0.806	-0.806	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.003	0.001	13.956	-1.533	-1.533	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.055	0.024	13.844	-1.402	-1.402	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.010	0.004	15.474	-0.648	-0.648	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.051	-0.029	9.891	-1.170	-1.170	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.913	-0.952	10.677	-26.904	-26.904	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.011	-0.001	11.884	-0.656	-0.656	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.024	-0.055	10.925	-0.221	-0.221	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.036	-0.026	6.419	-7.004	-7.004	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.012	0.015	8.998	-1.967	-1.967	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.827	-0.883	11.683	-16.169	-16.169	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.021	0.021	12.345	0.755	0.755	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.001	0.007	11.060	0.426	0.426	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.002	0.022	8.296	0.794	0.794	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.014	-0.024	7.791	-2.425	-2.425	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.006	-0.017	3.013	-2.184	-1.661	0.119	-0.176	-0.466	0.000
50	A	56	LEU	0	-0.007	0.018	5.239	-0.658	-0.625	-0.001	-0.003	-0.028	0.000
51	A	57	GLY	0	0.108	0.041	8.792	0.611	0.611	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.047	-0.017	3.791	2.185	2.555	-0.001	-0.196	-0.174	0.000
53	A	59	LYS	1	0.931	0.964	6.684	21.686	21.686	0.000	0.000	0.000	0.000
54	A	60	MET	0	0.004	0.009	7.543	0.828	0.828	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.048	0.013	10.575	2.224	2.224	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.820	0.907	4.144	39.092	39.222	-0.001	-0.020	-0.109	0.000
57	A	63	PHE	0	-0.046	-0.026	9.967	0.891	0.891	0.000	0.000	0.000	0.000
58	A	64	PHE	0	0.035	0.010	12.567	0.904	0.904	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.027	0.023	12.707	0.919	0.919	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.910	0.975	12.979	19.283	19.283	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.015	0.010	15.328	0.852	0.852	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.029	0.012	18.053	0.818	0.818	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.013	0.003	16.866	0.725	0.725	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.027	-0.012	18.711	0.529	0.529	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.049	0.025	21.161	0.654	0.654	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.690	0.805	23.044	13.350	13.350	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.030	-0.015	21.569	0.514	0.514	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.003	0.003	24.905	0.518	0.518	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.030	-0.002	27.223	0.305	0.305	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.060	-0.026	28.367	0.556	0.556	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.057	-0.035	29.451	0.290	0.290	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.037	0.014	31.161	0.397	0.397	0.000	0.000	0.000	0.000
73	A	79	TRP	0	-0.055	-0.063	30.474	0.175	0.175	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.801	0.888	31.112	10.489	10.489	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.045	-0.010	32.909	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.019	0.018	35.607	0.104	0.104	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.012	0.024	39.201	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.818	-0.929	40.462	-7.620	-7.620	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.018	-0.008	37.652	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.035	-0.014	39.857	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.892	-0.938	41.917	-7.000	-7.000	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.045	-0.010	41.942	0.171	0.171	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.007	-0.004	43.442	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.003	0.001	40.457	0.081	0.081	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.913	0.955	43.842	6.682	6.682	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.835	0.912	46.194	6.297	6.297	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.039	0.040	41.348	0.053	0.053	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.010	-0.007	42.266	0.055	0.055	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.009	-0.007	36.235	-0.192	-0.192	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.004	0.006	37.616	0.099	0.099	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.019	-0.043	34.570	-0.334	-0.334	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.059	0.033	35.278	0.299	0.299	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.007	0.006	33.020	-0.283	-0.283	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.040	0.018	29.125	0.237	0.237	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.899	0.931	30.195	9.538	9.538	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.035	-0.021	35.115	0.192	0.192	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.083	0.033	37.158	0.229	0.229	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.001	0.017	33.890	0.101	0.101	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.058	0.011	32.849	0.059	0.059	0.000	0.000	0.000	0.000
100	A	106	ALA	0	-0.004	0.016	35.755	0.072	0.072	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.043	0.016	39.280	0.126	0.126	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.003	-0.006	33.713	0.122	0.122	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.853	0.904	34.259	8.468	8.468	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.001	0.008	39.219	0.121	0.121	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.023	0.000	41.839	0.127	0.127	0.000	0.000	0.000	0.000
106	A	112	GLY	0	-0.003	0.002	40.210	0.073	0.073	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.009	0.004	41.286	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.823	-0.877	43.689	-6.268	-6.268	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.021	-0.003	45.761	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.006	0.012	47.592	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.052	-0.026	43.530	0.073	0.073	0.000	0.000	0.000	0.000
112	A	118	GLN	0	0.044	0.021	40.357	-0.212	-0.212	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.067	0.019	37.812	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.011	0.004	30.159	0.038	0.038	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.042	0.023	32.631	-0.248	-0.248	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.010	0.021	26.951	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.018	-0.014	28.656	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.028	-0.003	29.426	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.015	-0.007	28.092	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.821	-0.887	22.883	-13.298	-13.298	0.000	0.000	0.000	0.000
121	A	127	TYR	0	-0.042	-0.025	25.340	-0.410	-0.410	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.001	0.008	27.465	0.438	0.438	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.035	-0.030	30.482	0.200	0.200	0.000	0.000	0.000	0.000
124	A	130	PRO	0	-0.001	0.012	33.883	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.777	0.873	37.229	7.959	7.959	0.000	0.000	0.000	0.000
126	A	132	PRO	0	-0.015	0.017	36.947	0.240	0.240	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.073	0.046	40.080	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.865	0.929	38.563	7.589	7.589	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.871	-0.945	41.109	-6.925	-6.925	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.071	-0.054	41.073	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	137	TRP	0	-0.009	-0.016	36.489	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.723	-0.837	36.886	-8.023	-8.023	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.067	-0.035	38.239	0.023	0.023	0.000	0.000	0.000	0.000
134	A	140	ASN	0	0.000	0.011	34.401	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	141	PRO	0	-0.001	-0.018	33.090	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.033	0.029	28.903	-0.189	-0.189	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.001	-0.005	29.887	-0.313	-0.313	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.891	0.930	31.137	8.049	8.049	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.068	-0.014	24.752	0.175	0.175	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.033	0.018	25.048	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.885	-0.952	27.200	-9.233	-9.233	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.022	-0.001	28.365	0.030	0.030	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.913	-0.961	23.215	-11.983	-11.983	0.000	0.000	0.000	0.000
144	A	150	PHE	0	-0.039	-0.021	24.271	-0.219	-0.219	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.023	-0.024	26.166	0.024	0.024	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.065	-0.039	23.741	0.428	0.428	0.000	0.000	0.000	0.000
147	A	153	HIS	0	-0.030	-0.021	19.113	-0.664	-0.664	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.012	-0.002	23.327	-0.255	-0.255	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.040	-0.020	26.324	0.235	0.235	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.944	-0.950	21.598	-11.647	-11.647	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.058	-0.047	21.613	-0.265	-0.265	0.000	0.000	0.000	0.000
152	A	158	PRO	0	0.012	0.033	24.256	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.035	-0.018	24.890	0.258	0.258	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.054	-0.050	24.406	0.063	0.063	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.043	-0.026	19.215	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	162	GLY	0	-0.022	0.000	18.130	-0.480	-0.480	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.019	-0.017	16.743	0.233	0.233	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.005	0.014	19.840	0.283	0.283	0.000	0.000	0.000	0.000
159	A	165	PHE	0	0.010	-0.004	18.977	-0.349	-0.349	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.023	-0.003	24.731	0.388	0.388	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.064	0.039	28.161	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.031	0.013	30.289	0.005	0.005	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.006	-0.022	31.203	0.050	0.050	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.848	-0.895	32.276	-8.622	-8.622	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.056	-0.019	33.197	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.790	-0.914	26.320	-11.100	-11.100	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.844	-0.907	28.407	-9.994	-9.994	0.000	0.000	0.000	0.000
168	A	174	CYM	-1	-0.787	-0.819	28.811	-9.776	-9.776	0.000	0.000	0.000	0.000
169	A	175	TRP	0	-0.045	-0.019	22.113	-0.436	-0.436	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.005	-0.021	23.523	-0.915	-0.915	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.049	-0.013	25.835	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.001	-0.011	26.762	-0.277	-0.277	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.781	0.878	21.368	12.419	12.419	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.029	0.017	22.142	-0.499	-0.499	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.030	-0.036	23.674	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.041	-0.005	18.381	-0.262	-0.262	0.000	0.000	0.000	0.000
177	A	183	HIS	0	0.006	0.016	21.600	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.013	-0.009	23.168	0.647	0.647	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.045	0.013	23.483	-0.532	-0.532	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.043	-0.018	22.585	-0.220	-0.220	0.000	0.000	0.000	0.000
181	A	187	TYR	0	0.044	0.011	18.263	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.744	-0.844	19.618	-12.824	-12.824	0.000	0.000	0.000	0.000
183	A	189	ALA	0	-0.059	-0.017	21.601	0.154	0.154	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.042	-0.027	18.681	0.277	0.277	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.004	-0.007	15.533	-1.031	-1.031	0.000	0.000	0.000	0.000
186	A	192	HIS	0	-0.079	-0.052	16.720	0.324	0.324	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.018	-0.001	15.557	-0.978	-0.978	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.025	0.015	18.095	0.599	0.599	0.000	0.000	0.000	0.000
189	A	195	SER	0	0.008	-0.030	17.898	0.876	0.876	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.016	-0.033	18.095	0.464	0.464	0.000	0.000	0.000	0.000
191	A	197	ALA	0	-0.010	0.001	19.996	0.561	0.561	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.814	-0.873	23.229	-11.919	-11.919	0.000	0.000	0.000	0.000
193	A	199	TRP	0	-0.052	-0.024	21.640	0.403	0.403	0.000	0.000	0.000	0.000
194	A	200	LEU	0	0.006	0.009	23.437	0.497	0.497	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.131	-0.078	25.046	0.625	0.625	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.777	0.850	24.154	12.571	12.571	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.018	0.008	25.238	0.291	0.291	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.814	-0.884	28.628	-9.111	-9.111	0.000	0.000	0.000	0.000
199	A	205	TRP	0	0.017	-0.008	27.612	-0.292	-0.292	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.031	-0.049	30.910	0.032	0.032	0.000	0.000	0.000	0.000
201	A	207	PRO	0	0.010	0.020	30.038	0.122	0.122	0.000	0.000	0.000	0.000
202	A	208	SER	0	0.038	0.017	27.574	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.010	-0.028	29.944	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	210	CYS	0	-0.023	-0.007	33.295	0.281	0.281	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.855	0.933	27.758	11.707	11.707	0.000	0.000	0.000	0.000
206	A	212	HIS	0	-0.006	-0.031	31.323	0.134	0.134	0.000	0.000	0.000	0.000
207	A	213	ARG	1	0.927	0.966	32.568	8.154	8.154	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.917	0.947	33.394	9.490	9.490	0.000	0.000	0.000	0.000
209	A	215	ASN	0	0.013	0.028	29.720	0.081	0.081	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.005	0.004	33.670	0.128	0.128	0.000	0.000	0.000	0.000
211	A	217	GLN	0	-0.089	-0.050	36.548	0.016	0.016	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.021	-0.008	32.851	0.175	0.175	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.006	-0.005	31.810	0.154	0.154	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.022	0.002	36.317	0.140	0.140	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.030	-0.001	39.688	0.209	0.209	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.092	-0.067	40.747	0.236	0.236	0.000	0.000	0.000	0.000
217	A	223	ASP	-1	-0.824	-0.879	41.739	-7.200	-7.200	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.003	0.006	44.248	0.004	0.004	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.872	-0.927	45.583	-6.561	-6.561	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.774	0.884	44.495	6.874	6.874	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.804	0.909	44.520	6.550	6.550	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.019	-0.003	35.501	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.022	-0.008	39.435	0.097	0.097	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.030	-0.013	35.016	-0.202	-0.202	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.820	0.889	31.697	9.610	9.610	0.000	0.000	0.000	0.000
226	A	232	ASN	0	0.045	0.008	28.535	-0.419	-0.419	0.000	0.000	0.000	0.000
227	A	233	PRO	0	0.049	0.031	28.561	0.254	0.254	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.010	-0.004	29.103	0.056	0.056	0.000	0.000	0.000	0.000
229	A	235	HIS	0	-0.028	-0.028	30.921	0.042	0.042	0.000	0.000	0.000	0.000
230	A	236	LEU	0	-0.062	-0.013	33.640	0.246	0.246	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.014	-0.001	29.656	0.156	0.156	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.013	0.019	31.831	0.031	0.031	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.014	0.020	33.933	0.105	0.105	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.764	-0.850	37.418	-7.840	-7.840	0.000	0.000	0.000	0.000
235	A	241	ALA	0	0.031	0.031	34.344	0.122	0.122	0.000	0.000	0.000	0.000
236	A	242	LEU	0	-0.063	-0.005	36.257	0.059	0.059	0.000	0.000	0.000	0.000
237	A	243	MET	0	0.023	-0.002	37.716	0.096	0.096	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.036	-0.013	38.576	0.174	0.174	0.000	0.000	0.000	0.000
239	A	245	THR	0	-0.076	-0.039	36.764	0.023	0.023	0.000	0.000	0.000	0.000
240	A	246	TYR	0	-0.062	-0.054	36.153	0.149	0.149	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.033	0.017	42.149	0.102	0.102	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.875	-0.937	45.265	-6.770	-6.770	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.007	-0.006	42.557	0.078	0.078	0.000	0.000	0.000	0.000
244	A	250	LEU	0	-0.022	0.006	44.051	0.179	0.179	0.000	0.000	0.000	0.000
245	A	251	VAL	0	-0.002	-0.004	40.334	-0.199	-0.199	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.005	-0.008	41.542	0.187	0.187	0.000	0.000	0.000	0.000
247	A	253	GLN	0	0.030	0.019	39.948	-0.095	-0.095	0.000	0.000	0.000	0.000
248	A	254	THR	0	-0.036	-0.029	38.304	0.154	0.154	0.000	0.000	0.000	0.000
249	A	255	HIS	0	-0.006	0.002	39.558	-0.382	-0.382	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.930	0.938	38.845	7.946	7.946	0.000	0.000	0.000	0.000
251	A	257	PRO	0	0.028	0.030	40.441	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.096	0.065	35.433	-0.086	-0.086	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.838	-0.942	36.631	-7.816	-7.816	0.000	0.000	0.000	0.000
254	A	260	THR	0	-0.116	-0.065	37.803	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.055	-0.026	34.799	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	262	MET	0	0.046	0.026	31.159	-0.367	-0.367	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.041	0.016	30.871	-0.336	-0.336	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.007	-0.004	30.108	-0.287	-0.287	0.000	0.000	0.000	0.000
259	A	265	MET	0	-0.049	0.001	29.578	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	266	CYS	0	-0.022	0.001	26.440	-0.414	-0.414	0.000	0.000	0.000	0.000
261	A	267	SER	0	0.037	0.017	25.301	-0.431	-0.431	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.022	0.003	25.482	-0.161	-0.161	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.056	0.041	22.836	-0.359	-0.359	0.000	0.000	0.000	0.000
264	A	270	GLN	0	0.041	0.040	21.236	-0.334	-0.334	0.000	0.000	0.000	0.000
265	A	271	HIS	0	-0.036	-0.035	20.509	-0.363	-0.363	0.000	0.000	0.000	0.000
266	A	272	THR	0	-0.030	-0.018	19.941	-0.163	-0.163	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.044	-0.044	16.972	-0.640	-0.640	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.871	-0.907	16.211	-13.747	-13.747	0.000	0.000	0.000	0.000
269	A	275	GLY	0	0.020	0.009	14.135	-0.415	-0.415	0.000	0.000	0.000	0.000
270	A	276	TRP	0	-0.006	0.005	11.726	-2.201	-2.201	0.000	0.000	0.000	0.000
271	A	277	SER	0	0.013	-0.014	11.329	-1.651	-1.651	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.086	-0.045	11.749	0.792	0.792	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.861	0.937	14.096	16.251	16.251	0.000	0.000	0.000	0.000
274	A	280	PHE	0	0.019	0.005	16.191	0.756	0.756	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.013	0.000	17.446	0.204	0.204	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.046	0.021	20.269	0.237	0.237	0.000	0.000	0.000	0.000
277	A	283	ALA	0	0.015	-0.009	24.011	0.051	0.051	0.000	0.000	0.000	0.000
278	A	284	GLN	0	-0.050	-0.007	19.918	0.042	0.042	0.000	0.000	0.000	0.000
279	A	285	ILE	0	0.007	0.020	21.101	0.111	0.111	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.036	0.011	23.831	0.256	0.256	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.045	-0.024	25.321	0.291	0.291	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.744	-0.851	21.332	-13.786	-13.786	0.000	0.000	0.000	0.000
283	A	289	ALA	0	0.017	0.010	25.044	0.272	0.272	0.000	0.000	0.000	0.000
284	A	290	MET	0	-0.026	-0.017	27.454	0.481	0.481	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.786	-0.843	27.343	-10.551	-10.551	0.000	0.000	0.000	0.000
286	A	292	THR	0	-0.006	-0.032	25.719	0.215	0.215	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.002	-0.024	27.514	0.320	0.320	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.024	-0.016	31.530	0.274	0.274	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.828	0.874	26.029	11.799	11.799	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.021	0.011	32.112	0.167	0.167	0.000	0.000	0.000	0.000
291	A	297	LEU	0	0.003	-0.015	33.368	0.216	0.216	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.804	-0.858	36.228	-8.353	-8.353	0.000	0.000	0.000	0.000
293	A	299	ARG	1	0.828	0.872	33.366	8.982	8.982	0.000	0.000	0.000	0.000
294	A	300	PHE	0	0.002	0.022	36.719	0.184	0.184	0.000	0.000	0.000	0.000
295	A	301	ASN	0	0.003	-0.010	38.716	0.177	0.177	0.000	0.000	0.000	0.000
296	A	302	ALA	0	-0.023	-0.007	39.519	0.212	0.212	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.038	-0.017	38.709	0.151	0.151	0.000	0.000	0.000	0.000
298	A	304	ARG	1	0.845	0.873	40.837	7.238	7.238	0.000	0.000	0.000	0.000
299	A	305	ALA	0	-0.042	-0.014	43.686	0.160	0.160	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.744	0.866	41.386	7.829	7.829	0.000	0.000	0.000	0.000
301	A	307	TYR	0	-0.042	-0.047	41.561	0.067	0.067	0.000	0.000	0.000	0.000
302	A	308	ASP	-1	-0.822	-0.911	47.554	-6.057	-6.057	0.000	0.000	0.000	0.000
303	A	309	SER	0	-0.011	-0.005	49.527	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.006	-0.007	50.511	-0.039	-0.039	0.000	0.000	0.000	0.000
305	A	311	GLN	0	-0.114	-0.058	46.955	0.049	0.049	0.000	0.000	0.000	0.000
306	A	312	PHE	0	-0.021	-0.024	42.707	-0.216	-0.216	0.000	0.000	0.000	0.000
307	A	313	TYR	0	-0.035	-0.049	45.830	0.124	0.124	0.000	0.000	0.000	0.000
308	A	314	ASP	-1	-0.788	-0.835	45.090	-7.175	-7.175	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.006	-0.009	43.579	0.137	0.137	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.845	-0.915	43.684	-7.085	-7.085	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.041	-0.041	40.039	0.056	0.056	0.000	0.000	0.000	0.000
312	A	318	HIS	0	-0.069	-0.062	43.612	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.833	-0.895	46.797	-6.162	-6.162	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.034	-0.013	41.894	0.035	0.035	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.067	-0.044	41.986	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.042	-0.007	46.051	0.071	0.071	0.000	0.000	0.000	0.000
317	A	323	ASP	-1	-0.836	-0.924	49.571	-5.861	-5.861	0.000	0.000	0.000	0.000
318	A	324	PRO	0	0.019	0.024	45.802	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	325	LEU	0	0.005	-0.002	47.769	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	326	GLY	0	-0.002	0.006	50.499	0.077	0.077	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.028	-0.026	46.838	0.006	0.006	0.000	0.000	0.000	0.000
322	A	328	VAL	0	0.012	-0.006	46.050	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	329	ALA	0	-0.002	0.000	48.799	0.020	0.020	0.000	0.000	0.000	0.000
324	A	330	ASP	-1	-0.787	-0.827	52.056	-5.823	-5.823	0.000	0.000	0.000	0.000
325	A	331	ILE	0	0.018	0.012	45.685	0.000	0.000	0.000	0.000	0.000	0.000
326	A	332	TYR	0	-0.066	-0.078	47.626	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	333	ARG	1	0.780	0.866	51.610	5.862	5.862	0.000	0.000	0.000	0.000
328	A	334	HIS	0	-0.041	-0.019	50.511	0.175	0.175	0.000	0.000	0.000	0.000
329	A	335	PHE	0	0.023	0.020	46.142	0.006	0.006	0.000	0.000	0.000	0.000
330	A	336	GLY	0	0.001	0.013	51.735	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	337	LEU	0	-0.075	-0.037	49.150	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	338	THR	0	-0.015	-0.016	53.590	0.096	0.096	0.000	0.000	0.000	0.000
333	A	339	LEU	0	-0.011	0.004	50.465	-0.057	-0.057	0.000	0.000	0.000	0.000
334	A	340	SER	0	-0.006	-0.030	53.422	0.069	0.069	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.900	-0.958	53.589	-5.489	-5.489	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.850	-0.906	51.842	-5.840	-5.840	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.033	0.027	49.412	-0.123	-0.123	0.000	0.000	0.000	0.000
338	A	344	ARG	1	0.896	0.948	49.256	5.678	5.678	0.000	0.000	0.000	0.000
339	A	345	GLN	0	-0.011	0.000	50.664	-0.091	-0.091	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.032	0.031	46.420	-0.062	-0.062	0.000	0.000	0.000	0.000
341	A	347	MET	0	-0.042	-0.014	45.964	-0.085	-0.085	0.000	0.000	0.000	0.000
342	A	348	THR	0	-0.077	-0.046	46.411	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	349	THR	0	-0.137	-0.059	44.422	-0.104	-0.104	0.000	0.000	0.000	0.000
344	A	363	HIS	0	0.037	0.019	27.631	0.087	0.087	0.000	0.000	0.000	0.000
345	A	364	SER	0	-0.065	-0.042	31.073	-0.078	-0.078	0.000	0.000	0.000	0.000
346	A	365	TYR	0	0.046	0.043	29.889	-0.154	-0.154	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.055	-0.062	31.751	0.361	0.361	0.000	0.000	0.000	0.000
348	A	367	LEU	0	0.043	-0.002	31.759	-0.264	-0.264	0.000	0.000	0.000	0.000
349	A	368	ALA	0	0.017	0.022	31.938	-0.224	-0.224	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.858	-0.897	28.128	-9.789	-9.789	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.034	-0.037	25.268	-0.281	-0.281	0.000	0.000	0.000	0.000
352	A	371	GLY	0	0.003	0.002	28.373	-0.147	-0.147	0.000	0.000	0.000	0.000
353	A	372	LEU	0	-0.042	-0.024	30.014	0.136	0.136	0.000	0.000	0.000	0.000
354	A	373	THR	0	0.040	-0.001	33.067	0.114	0.114	0.000	0.000	0.000	0.000
355	A	374	VAL	0	0.037	0.002	36.876	-0.104	-0.104	0.000	0.000	0.000	0.000
356	A	375	GLU	-1	-0.840	-0.926	39.247	-7.342	-7.342	0.000	0.000	0.000	0.000
357	A	376	MET	0	-0.014	0.021	32.668	0.038	0.038	0.000	0.000	0.000	0.000
358	A	377	VAL	0	0.014	0.006	34.521	-0.096	-0.096	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.832	0.905	36.837	7.228	7.228	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.931	-0.953	38.876	-7.414	-7.414	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.779	0.880	30.901	9.779	9.779	0.000	0.000	0.000	0.000
362	A	381	PHE	0	-0.009	-0.026	32.803	-0.202	-0.202	0.000	0.000	0.000	0.000
363	A	382	ALA	0	0.025	0.029	38.619	0.166	0.166	0.000	0.000	0.000	0.000
364	A	383	GLY	0	-0.026	-0.006	42.248	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	384	LEU	0	-0.075	-0.024	37.239	-0.004	-0.004	0.000	0.000	0.000	0.000

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