FMO DATABASE

FMODB ID: MV96Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6254094.808424
FMO2-HF: Nuclear repulsion	6109143.843574
FMO2-HF: Total energy	-144950.964849
FMO2-MP2: Total energy	-145375.012794

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.
-242.876	-245.259	30.427	-15.013	-13.031	-0.148

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 : 0.836 / q_NPA : 0.890

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	-0.775	-0.849	1.787	-122.463	-125.630	30.414	-14.785	-12.462	-0.148
4	A	10	VAL	0	-0.011	-0.005	3.859	2.126	2.382	0.002	-0.089	-0.169	0.000
5	A	11	ALA	0	-0.011	-0.001	6.500	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	12	THR	0	0.010	-0.013	6.588	2.667	2.667	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.085	0.027	8.984	1.269	1.269	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.882	-0.931	12.340	-19.890	-19.890	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.860	-0.904	7.478	-38.846	-38.846	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.017	0.002	11.446	1.181	1.181	0.000	0.000	0.000	0.000
11	A	17	HIS	0	0.004	0.009	13.443	2.209	2.209	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.019	0.015	14.464	0.996	0.996	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.077	-0.059	12.595	0.514	0.514	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.009	-0.006	15.064	0.733	0.733	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.021	-0.014	18.065	0.497	0.497	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.866	0.941	14.384	19.621	19.621	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.080	-0.034	17.576	0.318	0.318	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.022	0.004	19.476	0.512	0.512	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.011	0.008	22.460	0.575	0.575	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.026	-0.002	24.136	0.386	0.386	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.881	-0.951	23.373	-12.854	-12.854	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.781	-0.860	24.636	-10.991	-10.991	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.009	-0.019	20.105	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.010	0.013	24.972	0.023	0.023	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.078	-0.064	26.565	-0.409	-0.409	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.845	-0.953	23.463	-13.596	-13.596	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.848	-0.895	26.270	-10.153	-10.153	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.803	-0.862	26.609	-11.859	-11.859	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.027	-0.028	24.300	-0.428	-0.428	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.005	-0.014	19.988	-0.315	-0.315	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.904	0.961	18.139	14.612	14.612	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.833	-0.884	18.257	-14.454	-14.454	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.024	0.021	18.833	-0.698	-0.698	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.028	-0.022	14.597	-0.840	-0.840	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.003	-0.002	14.200	-1.478	-1.478	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.053	0.024	14.266	-1.246	-1.246	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.012	-0.002	15.287	-0.668	-0.668	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.064	-0.040	9.858	-1.170	-1.170	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.910	-0.951	10.950	-26.262	-26.262	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.025	0.003	12.367	-0.475	-0.475	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.022	-0.054	10.681	-0.328	-0.328	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.031	-0.038	6.300	-6.146	-6.146	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.006	0.028	9.126	-1.624	-1.624	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.827	-0.889	11.843	-16.248	-16.248	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.042	0.035	12.000	0.981	0.981	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.032	0.005	10.874	0.590	0.590	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.005	0.007	8.270	0.735	0.735	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.029	-0.030	7.995	-2.716	-2.716	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.004	-0.020	3.512	-1.962	-1.663	0.013	-0.085	-0.228	0.000
50	A	56	LEU	0	0.001	0.014	5.631	-1.178	-1.178	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.106	0.043	8.953	0.589	0.589	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.031	0.003	4.347	2.327	2.440	-0.001	-0.044	-0.067	0.000
53	A	59	LYS	1	0.934	0.961	6.514	21.780	21.780	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.009	0.002	7.599	0.883	0.883	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.050	0.012	10.758	2.109	2.109	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.859	0.939	4.210	39.050	39.166	-0.001	-0.010	-0.105	0.000
57	A	63	PHE	0	-0.044	-0.026	10.345	0.917	0.917	0.000	0.000	0.000	0.000
58	A	64	PHE	0	0.038	0.009	12.750	0.940	0.940	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.015	0.016	12.301	0.899	0.899	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.909	0.968	13.584	19.015	19.015	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.010	0.002	15.525	0.894	0.894	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.021	0.017	18.227	0.828	0.828	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.018	0.001	16.616	0.730	0.730	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.025	-0.009	18.852	0.514	0.514	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.053	0.031	21.334	0.654	0.654	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.720	0.830	23.139	13.320	13.320	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.044	-0.024	21.570	0.536	0.536	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.007	-0.001	25.126	0.487	0.487	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.042	0.005	27.521	0.333	0.333	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.069	-0.032	28.333	0.515	0.515	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.056	-0.039	29.571	0.341	0.341	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.030	0.014	31.328	0.381	0.381	0.000	0.000	0.000	0.000
73	A	79	TRP	0	-0.041	-0.045	30.523	0.182	0.182	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.819	0.910	31.187	10.425	10.425	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.045	-0.014	33.225	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.008	0.008	36.189	0.115	0.115	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.035	0.035	39.518	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.806	-0.922	40.643	-7.536	-7.536	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.023	-0.018	37.617	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.054	-0.026	39.760	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.918	-0.955	41.915	-6.943	-6.943	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.050	-0.007	42.422	0.175	0.175	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.026	-0.009	43.714	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	90	ILE	0	0.005	-0.003	40.789	0.016	0.016	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.920	0.953	44.244	6.588	6.588	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.857	0.931	46.777	6.303	6.303	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.025	0.027	41.497	0.057	0.057	0.000	0.000	0.000	0.000
88	A	94	ILE	0	0.002	-0.004	42.305	0.053	0.053	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.002	-0.004	36.204	-0.195	-0.195	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.011	0.006	38.077	0.129	0.129	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.007	-0.040	34.896	-0.334	-0.334	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.081	0.038	35.422	0.287	0.287	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.013	0.007	32.860	-0.254	-0.254	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.059	0.045	29.477	0.264	0.264	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.921	0.945	30.352	9.559	9.559	0.000	0.000	0.000	0.000
96	A	102	THR	0	0.024	0.002	35.067	0.279	0.279	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.058	0.027	37.401	0.195	0.195	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.040	0.033	34.463	0.114	0.114	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.010	-0.007	33.294	0.029	0.029	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.007	0.009	36.138	0.071	0.071	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.059	0.022	39.629	0.130	0.130	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.000	0.000	33.961	0.089	0.089	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.887	0.922	34.398	8.421	8.421	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.013	0.017	39.750	0.123	0.123	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.039	0.007	42.331	0.120	0.120	0.000	0.000	0.000	0.000
106	A	112	GLY	0	-0.010	-0.006	40.698	0.072	0.072	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.016	0.001	41.768	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.820	-0.871	44.047	-6.227	-6.227	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.035	0.010	45.903	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.026	0.000	47.504	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.060	-0.035	43.844	0.067	0.067	0.000	0.000	0.000	0.000
112	A	118	GLN	0	0.037	0.022	40.853	-0.193	-0.193	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.056	0.017	38.095	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.014	-0.007	30.634	0.048	0.048	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.044	0.026	33.069	-0.259	-0.259	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.033	0.027	26.989	-0.296	-0.296	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.014	-0.016	28.929	-0.360	-0.360	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.023	0.001	29.638	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.018	-0.006	28.452	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.833	-0.901	23.368	-13.088	-13.088	0.000	0.000	0.000	0.000
121	A	127	TYR	0	-0.061	-0.029	25.597	-0.468	-0.468	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.002	0.009	27.708	0.427	0.427	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.044	-0.037	30.745	0.171	0.171	0.000	0.000	0.000	0.000
124	A	130	PRO	0	0.006	0.015	34.056	0.017	0.017	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.782	0.880	37.385	7.887	7.887	0.000	0.000	0.000	0.000
126	A	132	PRO	0	-0.008	0.018	37.040	0.240	0.240	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.081	0.048	40.222	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.889	0.941	38.911	7.546	7.546	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.906	-0.957	41.563	-6.869	-6.869	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.066	-0.053	41.280	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.004	-0.010	36.722	-0.187	-0.187	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.744	-0.863	37.033	-8.024	-8.024	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.069	-0.031	38.406	0.024	0.024	0.000	0.000	0.000	0.000
134	A	140	ASN	0	-0.011	0.003	34.708	-0.207	-0.207	0.000	0.000	0.000	0.000
135	A	141	PRO	0	0.005	-0.012	33.601	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.051	0.030	29.122	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.014	0.019	30.265	-0.290	-0.290	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.915	0.942	31.447	8.048	8.048	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.055	-0.012	25.292	0.125	0.125	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.019	0.001	25.436	-0.239	-0.239	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.947	-0.983	27.472	-9.138	-9.138	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.044	-0.023	28.266	0.034	0.034	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.920	-0.961	22.973	-12.002	-12.002	0.000	0.000	0.000	0.000
144	A	150	PHE	0	-0.024	-0.009	24.721	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.011	-0.001	26.553	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.017	0.001	24.012	0.244	0.244	0.000	0.000	0.000	0.000
147	A	153	HIS	0	-0.026	-0.029	19.482	-0.633	-0.633	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.046	-0.011	23.424	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.040	-0.023	26.443	0.139	0.139	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-1.004	-0.978	21.981	-11.640	-11.640	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.037	-0.030	21.549	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	158	PRO	0	0.007	0.005	24.311	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.025	-0.007	25.284	0.177	0.177	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.046	-0.040	24.977	0.111	0.111	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.047	-0.016	19.810	0.020	0.020	0.000	0.000	0.000	0.000
156	A	162	GLY	0	-0.017	-0.001	18.445	-0.340	-0.340	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.035	-0.033	16.849	0.243	0.243	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.017	0.013	19.840	0.211	0.211	0.000	0.000	0.000	0.000
159	A	165	PHE	0	-0.008	0.003	19.148	-0.179	-0.179	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.029	-0.001	24.710	0.346	0.346	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.051	0.037	28.229	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.065	0.016	30.265	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.002	-0.017	31.135	0.062	0.062	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.876	-0.922	32.371	-8.720	-8.720	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.066	-0.023	33.010	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.781	-0.907	26.768	-10.976	-10.976	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.880	-0.930	28.773	-9.924	-9.924	0.000	0.000	0.000	0.000
168	A	174	CYM	-1	-0.776	-0.836	29.337	-9.711	-9.711	0.000	0.000	0.000	0.000
169	A	175	TRP	0	-0.039	-0.004	22.374	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.013	-0.022	24.082	-0.853	-0.853	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.036	-0.014	25.963	-0.206	-0.206	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.001	-0.012	27.062	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.809	0.904	21.512	12.429	12.429	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.016	0.010	22.177	-0.492	-0.492	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.037	-0.051	23.521	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.061	-0.022	18.251	-0.245	-0.245	0.000	0.000	0.000	0.000
177	A	183	HIS	0	0.002	0.024	21.550	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.020	-0.021	23.102	0.699	0.699	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.036	0.019	23.528	-0.424	-0.424	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.010	-0.001	21.868	0.089	0.089	0.000	0.000	0.000	0.000
181	A	187	TYR	0	0.007	-0.008	18.427	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.759	-0.862	19.399	-12.885	-12.885	0.000	0.000	0.000	0.000
183	A	189	ALA	0	-0.034	0.000	21.266	0.215	0.215	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.053	-0.034	18.841	0.269	0.269	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.008	-0.008	15.427	-0.973	-0.973	0.000	0.000	0.000	0.000
186	A	192	HIS	0	-0.084	-0.054	16.435	0.396	0.396	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.004	-0.004	15.174	-1.059	-1.059	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.023	0.010	17.731	0.570	0.570	0.000	0.000	0.000	0.000
189	A	195	SER	0	0.003	-0.025	17.897	0.806	0.806	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.023	-0.032	18.120	0.496	0.496	0.000	0.000	0.000	0.000
191	A	197	ALA	0	-0.003	0.005	20.050	0.579	0.579	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.822	-0.887	23.155	-11.862	-11.862	0.000	0.000	0.000	0.000
193	A	199	TRP	0	-0.045	-0.024	21.908	0.432	0.432	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.001	-0.003	23.668	0.512	0.512	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.132	-0.068	25.307	0.620	0.620	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.773	0.854	23.997	12.600	12.600	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.021	0.012	25.349	0.430	0.430	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.817	-0.879	28.763	-9.131	-9.131	0.000	0.000	0.000	0.000
199	A	205	TRP	0	0.031	-0.008	27.205	-0.291	-0.291	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.029	-0.051	31.208	0.048	0.048	0.000	0.000	0.000	0.000
201	A	207	PRO	0	0.016	0.026	29.908	0.118	0.118	0.000	0.000	0.000	0.000
202	A	208	SER	0	0.020	0.006	27.764	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.007	-0.033	29.959	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	210	CYS	0	-0.024	-0.003	33.253	0.288	0.288	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.864	0.937	27.823	11.563	11.563	0.000	0.000	0.000	0.000
206	A	212	HIS	0	-0.011	-0.024	31.532	0.190	0.190	0.000	0.000	0.000	0.000
207	A	213	ARG	1	0.959	0.984	32.844	8.074	8.074	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.901	0.957	33.588	9.415	9.415	0.000	0.000	0.000	0.000
209	A	215	ASN	0	0.028	0.023	29.664	0.147	0.147	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.014	0.008	34.025	0.098	0.098	0.000	0.000	0.000	0.000
211	A	217	GLN	0	-0.086	-0.049	36.844	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.014	-0.005	33.294	0.174	0.174	0.000	0.000	0.000	0.000
213	A	219	ILE	0	0.001	-0.004	32.108	0.145	0.145	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.002	-0.004	36.621	0.131	0.131	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.042	-0.007	39.909	0.202	0.202	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.084	-0.055	41.269	0.241	0.241	0.000	0.000	0.000	0.000
217	A	223	ASP	-1	-0.834	-0.888	42.104	-7.154	-7.154	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.019	0.008	44.643	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.879	-0.925	45.962	-6.565	-6.565	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.777	0.879	44.642	6.852	6.852	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.828	0.929	44.791	6.506	6.506	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.027	0.004	36.135	-0.112	-0.112	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.018	-0.001	39.687	0.089	0.089	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.027	-0.015	35.187	-0.195	-0.195	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.831	0.904	32.148	9.497	9.497	0.000	0.000	0.000	0.000
226	A	232	ASN	0	0.038	0.001	28.884	-0.426	-0.426	0.000	0.000	0.000	0.000
227	A	233	PRO	0	0.042	0.031	29.140	0.251	0.251	0.000	0.000	0.000	0.000
228	A	234	SER	0	0.005	0.008	29.335	0.083	0.083	0.000	0.000	0.000	0.000
229	A	235	HIS	0	-0.011	-0.005	31.081	0.057	0.057	0.000	0.000	0.000	0.000
230	A	236	LEU	0	-0.066	-0.016	33.604	0.221	0.221	0.000	0.000	0.000	0.000
231	A	237	PHE	0	-0.009	-0.015	29.732	0.124	0.124	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.002	0.014	31.920	0.002	0.002	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.041	0.032	33.994	0.105	0.105	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.764	-0.844	37.463	-7.831	-7.831	0.000	0.000	0.000	0.000
235	A	241	ALA	0	0.027	0.032	34.460	0.117	0.117	0.000	0.000	0.000	0.000
236	A	242	LEU	0	-0.048	-0.009	36.369	0.096	0.096	0.000	0.000	0.000	0.000
237	A	243	MET	0	0.019	0.001	37.773	0.106	0.106	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.033	-0.006	38.763	0.182	0.182	0.000	0.000	0.000	0.000
239	A	245	THR	0	-0.082	-0.042	36.880	0.047	0.047	0.000	0.000	0.000	0.000
240	A	246	TYR	0	-0.065	-0.063	36.382	0.164	0.164	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.028	0.014	42.033	0.079	0.079	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.868	-0.933	45.020	-6.778	-6.778	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.006	-0.006	42.545	0.073	0.073	0.000	0.000	0.000	0.000
244	A	250	LEU	0	-0.038	0.002	44.518	0.164	0.164	0.000	0.000	0.000	0.000
245	A	251	VAL	0	0.013	-0.002	40.670	-0.177	-0.177	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.005	-0.001	42.092	0.178	0.178	0.000	0.000	0.000	0.000
247	A	253	GLN	0	0.024	0.008	39.467	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	254	THR	0	-0.044	-0.035	38.523	0.169	0.169	0.000	0.000	0.000	0.000
249	A	255	HIS	0	-0.018	-0.010	40.366	-0.288	-0.288	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.917	0.940	38.603	7.918	7.918	0.000	0.000	0.000	0.000
251	A	257	PRO	0	0.030	0.033	40.039	-0.188	-0.188	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.098	0.058	35.180	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.864	-0.943	36.717	-7.731	-7.731	0.000	0.000	0.000	0.000
254	A	260	THR	0	-0.115	-0.073	38.279	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.060	-0.032	35.176	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	262	MET	0	0.040	0.025	31.210	-0.372	-0.372	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.035	0.013	31.324	-0.317	-0.317	0.000	0.000	0.000	0.000
258	A	264	SER	0	0.001	-0.004	30.524	-0.313	-0.313	0.000	0.000	0.000	0.000
259	A	265	MET	0	-0.053	-0.015	29.758	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	266	CYS	0	-0.017	0.002	26.834	-0.422	-0.422	0.000	0.000	0.000	0.000
261	A	267	SER	0	0.041	0.024	25.705	-0.434	-0.434	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.029	-0.002	25.797	-0.181	-0.181	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.056	0.042	23.043	-0.356	-0.356	0.000	0.000	0.000	0.000
264	A	270	GLN	0	0.028	0.030	21.597	-0.290	-0.290	0.000	0.000	0.000	0.000
265	A	271	HIS	0	-0.033	-0.031	20.888	-0.366	-0.366	0.000	0.000	0.000	0.000
266	A	272	THR	0	-0.040	-0.018	20.007	-0.222	-0.222	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.045	-0.043	17.220	-0.628	-0.628	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.861	-0.905	16.576	-13.677	-13.677	0.000	0.000	0.000	0.000
269	A	275	GLY	0	0.006	0.000	14.423	-0.374	-0.374	0.000	0.000	0.000	0.000
270	A	276	TRP	0	-0.011	-0.004	12.046	-2.105	-2.105	0.000	0.000	0.000	0.000
271	A	277	SER	0	0.034	-0.016	11.671	-1.518	-1.518	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.060	-0.024	12.083	0.931	0.931	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.847	0.935	14.560	16.258	16.258	0.000	0.000	0.000	0.000
274	A	280	PHE	0	0.010	0.002	16.166	0.834	0.834	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.028	0.003	17.787	0.189	0.189	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.035	0.013	20.578	0.187	0.187	0.000	0.000	0.000	0.000
277	A	283	ALA	0	0.033	-0.004	24.218	0.076	0.076	0.000	0.000	0.000	0.000
278	A	284	GLN	0	-0.057	-0.005	19.798	0.044	0.044	0.000	0.000	0.000	0.000
279	A	285	ILE	0	0.006	0.023	21.162	0.067	0.067	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.035	0.014	23.668	0.247	0.247	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.053	-0.027	25.193	0.300	0.300	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.727	-0.850	21.236	-13.660	-13.660	0.000	0.000	0.000	0.000
283	A	289	ALA	0	0.003	0.009	24.930	0.211	0.211	0.000	0.000	0.000	0.000
284	A	290	MET	0	-0.034	-0.016	27.406	0.446	0.446	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.808	-0.866	27.136	-10.621	-10.621	0.000	0.000	0.000	0.000
286	A	292	THR	0	0.005	-0.027	25.654	0.216	0.216	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.016	-0.018	27.700	0.327	0.327	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.040	-0.022	31.447	0.299	0.299	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.840	0.900	25.978	11.667	11.667	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.014	0.007	32.027	0.179	0.179	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.009	-0.021	33.254	0.210	0.210	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.801	-0.857	36.230	-8.249	-8.249	0.000	0.000	0.000	0.000
293	A	299	ARG	1	0.831	0.865	33.528	8.882	8.882	0.000	0.000	0.000	0.000
294	A	300	PHE	0	0.001	0.020	36.811	0.167	0.167	0.000	0.000	0.000	0.000
295	A	301	ASN	0	-0.018	-0.017	38.596	0.201	0.201	0.000	0.000	0.000	0.000
296	A	302	ALA	0	-0.040	-0.012	39.641	0.195	0.195	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.041	-0.022	39.084	0.166	0.166	0.000	0.000	0.000	0.000
298	A	304	ARG	1	0.872	0.880	41.188	7.208	7.208	0.000	0.000	0.000	0.000
299	A	305	ALA	0	-0.033	-0.007	43.614	0.157	0.157	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.737	0.867	41.328	7.809	7.809	0.000	0.000	0.000	0.000
301	A	307	TYR	0	-0.052	-0.053	41.614	0.083	0.083	0.000	0.000	0.000	0.000
302	A	308	ASP	-1	-0.816	-0.905	47.374	-6.047	-6.047	0.000	0.000	0.000	0.000
303	A	309	SER	0	-0.007	-0.009	49.220	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.015	-0.009	50.474	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	311	GLN	0	-0.124	-0.066	46.887	0.082	0.082	0.000	0.000	0.000	0.000
306	A	312	PHE	0	-0.019	-0.017	42.547	-0.213	-0.213	0.000	0.000	0.000	0.000
307	A	313	TYR	0	-0.040	-0.048	46.089	0.121	0.121	0.000	0.000	0.000	0.000
308	A	314	ASP	-1	-0.776	-0.823	45.317	-7.154	-7.154	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.004	-0.006	44.005	0.143	0.143	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.833	-0.916	44.259	-6.982	-6.982	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.047	-0.050	40.152	0.010	0.010	0.000	0.000	0.000	0.000
312	A	318	HIS	0	-0.079	-0.069	43.828	-0.056	-0.056	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.833	-0.901	46.944	-6.132	-6.132	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.043	-0.011	42.371	0.033	0.033	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.083	-0.057	41.952	0.031	0.031	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.036	-0.007	46.051	0.059	0.059	0.000	0.000	0.000	0.000
317	A	323	ASP	-1	-0.841	-0.921	49.450	-5.820	-5.820	0.000	0.000	0.000	0.000
318	A	324	PRO	0	0.014	0.017	46.140	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	325	LEU	0	0.023	-0.001	48.011	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	326	GLY	0	0.001	0.011	50.612	0.045	0.045	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.009	-0.012	47.108	0.015	0.015	0.000	0.000	0.000	0.000
322	A	328	VAL	0	0.004	-0.010	46.395	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	329	ALA	0	-0.027	-0.014	49.081	0.020	0.020	0.000	0.000	0.000	0.000
324	A	330	ASP	-1	-0.781	-0.830	52.098	-5.802	-5.802	0.000	0.000	0.000	0.000
325	A	331	ILE	0	0.010	0.013	45.923	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	332	TYR	0	-0.080	-0.089	47.967	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	333	ARG	1	0.810	0.892	51.779	5.820	5.820	0.000	0.000	0.000	0.000
328	A	334	HIS	0	-0.050	-0.021	50.595	0.177	0.177	0.000	0.000	0.000	0.000
329	A	335	PHE	0	0.007	0.012	46.620	0.016	0.016	0.000	0.000	0.000	0.000
330	A	336	GLY	0	0.002	0.007	52.185	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	337	LEU	0	-0.089	-0.047	49.178	0.019	0.019	0.000	0.000	0.000	0.000
332	A	338	THR	0	-0.007	-0.013	53.617	0.098	0.098	0.000	0.000	0.000	0.000
333	A	339	LEU	0	-0.013	-0.004	50.994	-0.072	-0.072	0.000	0.000	0.000	0.000
334	A	340	SER	0	-0.004	-0.019	53.357	0.076	0.076	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.888	-0.954	54.116	-5.426	-5.426	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.864	-0.926	52.033	-5.821	-5.821	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.015	0.019	49.759	-0.117	-0.117	0.000	0.000	0.000	0.000
338	A	344	ARG	1	0.955	0.972	49.593	5.620	5.620	0.000	0.000	0.000	0.000
339	A	345	GLN	0	-0.020	-0.002	50.942	-0.097	-0.097	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.031	0.020	46.800	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	347	MET	0	-0.042	-0.011	46.284	-0.094	-0.094	0.000	0.000	0.000	0.000
342	A	348	THR	0	-0.097	-0.047	46.813	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	349	THR	0	-0.124	-0.045	44.782	-0.114	-0.114	0.000	0.000	0.000	0.000
344	A	363	HIS	0	0.030	0.012	27.812	0.182	0.182	0.000	0.000	0.000	0.000
345	A	364	SER	0	-0.061	-0.035	31.673	-0.061	-0.061	0.000	0.000	0.000	0.000
346	A	365	TYR	0	0.036	0.031	30.334	-0.164	-0.164	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.060	-0.060	31.966	0.350	0.350	0.000	0.000	0.000	0.000
348	A	367	LEU	0	0.046	0.002	31.965	-0.266	-0.266	0.000	0.000	0.000	0.000
349	A	368	ALA	0	0.028	0.023	32.159	-0.230	-0.230	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.849	-0.887	28.554	-9.700	-9.700	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.060	-0.055	25.721	-0.268	-0.268	0.000	0.000	0.000	0.000
352	A	371	GLY	0	-0.002	-0.003	28.632	-0.132	-0.132	0.000	0.000	0.000	0.000
353	A	372	LEU	0	-0.043	-0.017	30.286	0.138	0.138	0.000	0.000	0.000	0.000
354	A	373	THR	0	0.052	0.007	33.089	0.117	0.117	0.000	0.000	0.000	0.000
355	A	374	VAL	0	0.045	0.003	36.860	-0.091	-0.091	0.000	0.000	0.000	0.000
356	A	375	GLU	-1	-0.844	-0.930	39.166	-7.331	-7.331	0.000	0.000	0.000	0.000
357	A	376	MET	0	-0.007	0.015	32.712	0.053	0.053	0.000	0.000	0.000	0.000
358	A	377	VAL	0	-0.002	0.002	34.564	-0.081	-0.081	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.845	0.912	36.938	7.194	7.194	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.942	-0.956	39.104	-7.411	-7.411	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.820	0.906	30.942	9.663	9.663	0.000	0.000	0.000	0.000
362	A	381	PHE	0	-0.032	-0.037	32.843	-0.136	-0.136	0.000	0.000	0.000	0.000
363	A	382	ALA	0	0.040	0.043	38.697	0.160	0.160	0.000	0.000	0.000	0.000
364	A	383	GLY	0	-0.040	-0.020	42.098	-0.038	-0.038	0.000	0.000	0.000	0.000
365	A	384	LEU	0	-0.057	-0.014	37.450	0.026	0.026	0.000	0.000	0.000	0.000

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