FMO DATABASE

FMODB ID: 94MN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6253320.647245
FMO2-HF: Nuclear repulsion	6108370.789431
FMO2-HF: Total energy	-144949.857814
FMO2-MP2: Total energy	-145373.953717

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.
-190.353	-187.991	10.646	-5.364	-7.642	-0.018

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 : 0.952 / q_NPA : 0.954

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	-0.894	-0.916	1.601	-66.500	-64.579	10.630	-5.453	-7.098	-0.017
4	A	10	VAL	0	-0.031	-0.012	3.401	0.103	0.215	0.007	0.160	-0.279	-0.001
5	A	11	ALA	0	0.004	-0.012	5.820	-0.712	-0.712	0.000	0.000	0.000	0.000
6	A	12	THR	0	0.035	0.037	6.442	3.297	3.297	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.094	0.029	8.845	1.153	1.153	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.885	-0.930	11.722	-19.782	-19.782	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.928	-0.971	6.617	-40.432	-40.432	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.013	-0.006	10.699	1.130	1.130	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.001	0.017	12.639	2.155	2.155	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.025	0.018	13.523	0.983	0.983	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.072	-0.049	12.000	0.574	0.574	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.008	-0.004	14.673	0.721	0.721	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.025	-0.008	17.687	0.497	0.497	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.867	0.942	14.218	20.026	20.026	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.082	-0.035	17.566	0.339	0.339	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.015	0.005	19.422	0.533	0.533	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.007	0.007	22.345	0.588	0.588	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.022	-0.003	23.686	0.398	0.398	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.898	-0.960	22.704	-12.941	-12.941	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.798	-0.875	23.753	-11.001	-11.001	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.015	-0.025	19.281	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.025	0.022	24.261	0.014	0.014	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.100	-0.089	26.189	-0.408	-0.408	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.872	-0.966	23.844	-13.341	-13.341	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.839	-0.875	26.179	-10.058	-10.058	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.804	-0.879	26.080	-11.921	-11.921	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.009	-0.015	24.891	-0.312	-0.312	0.000	0.000	0.000	0.000
30	A	36	TYR	0	-0.015	-0.027	19.341	-0.339	-0.339	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.926	0.963	17.757	14.552	14.552	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.834	-0.893	18.418	-14.225	-14.225	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.026	0.022	19.142	-0.674	-0.674	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.031	-0.024	14.192	-0.840	-0.840	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.005	-0.004	14.506	-1.468	-1.468	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.065	0.036	14.716	-1.167	-1.167	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.022	-0.009	15.211	-0.625	-0.625	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.065	-0.042	9.689	-1.176	-1.176	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.909	-0.949	11.187	-25.003	-25.003	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.023	0.001	12.808	-0.421	-0.421	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.011	-0.038	10.248	-0.397	-0.397	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.006	-0.031	6.288	-6.459	-6.459	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.001	0.026	8.883	-1.367	-1.367	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.826	-0.886	11.676	-16.261	-16.261	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.036	0.034	11.528	0.926	0.926	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.030	0.005	10.723	0.520	0.520	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.005	0.007	7.910	0.657	0.657	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.005	-0.018	7.961	-2.785	-2.785	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.012	-0.014	3.516	-2.164	-1.924	0.010	-0.067	-0.182	0.000
50	A	56	LEU	0	-0.010	0.008	5.693	-1.474	-1.474	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.100	0.041	8.985	0.574	0.574	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.036	-0.005	5.280	-0.554	-0.554	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.919	0.945	6.591	22.681	22.681	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.020	-0.003	7.551	0.999	0.999	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.072	0.023	10.679	2.180	2.180	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.866	0.956	4.619	39.870	39.959	-0.001	-0.004	-0.083	0.000
57	A	63	PHE	0	-0.063	-0.030	10.203	0.996	0.996	0.000	0.000	0.000	0.000
58	A	64	PHE	0	0.055	0.012	12.662	1.026	1.026	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.011	0.014	11.943	0.992	0.992	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.920	0.972	13.417	19.547	19.547	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.003	-0.003	15.195	0.967	0.967	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.017	0.014	17.952	0.876	0.876	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.020	0.002	15.887	0.761	0.761	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.018	-0.007	18.687	0.532	0.532	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.046	0.027	21.060	0.663	0.663	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.714	0.839	22.337	13.434	13.434	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.051	-0.027	20.935	0.539	0.539	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.000	0.004	24.786	0.485	0.485	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.044	0.006	27.252	0.340	0.340	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.029	-0.002	27.712	0.375	0.375	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.046	-0.032	29.014	0.360	0.360	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.036	0.021	30.772	0.385	0.385	0.000	0.000	0.000	0.000
73	A	79	TRP	0	-0.036	-0.039	29.779	0.186	0.186	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.794	0.894	30.551	10.420	10.420	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.041	-0.019	33.115	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.014	0.007	36.433	0.127	0.127	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.022	0.025	39.046	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.803	-0.921	39.989	-7.522	-7.522	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.042	-0.033	36.831	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.064	-0.027	39.104	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.920	-0.955	41.245	-6.936	-6.936	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.043	-0.005	41.971	0.178	0.178	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.039	-0.019	43.205	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	90	ILE	0	0.001	-0.002	40.446	0.016	0.016	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.915	0.951	43.820	6.628	6.628	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.886	0.949	46.382	6.312	6.312	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.010	0.025	41.166	0.057	0.057	0.000	0.000	0.000	0.000
88	A	94	ILE	0	0.026	0.008	42.031	0.055	0.055	0.000	0.000	0.000	0.000
89	A	95	PHE	0	0.001	-0.008	36.014	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.016	0.008	37.881	0.129	0.129	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.009	-0.037	34.432	-0.331	-0.331	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.081	0.037	35.032	0.289	0.289	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.010	0.007	32.429	-0.259	-0.259	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.065	0.056	29.662	0.267	0.267	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.929	0.948	30.049	9.655	9.655	0.000	0.000	0.000	0.000
96	A	102	THR	0	0.025	0.009	34.988	0.279	0.279	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.057	0.026	37.324	0.197	0.197	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.053	0.038	34.357	0.089	0.089	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.009	-0.005	33.304	0.019	0.019	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.006	0.005	36.058	0.069	0.069	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.071	0.020	39.558	0.127	0.127	0.000	0.000	0.000	0.000
102	A	108	HIS	0	-0.010	0.001	33.961	0.090	0.090	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.958	0.965	34.102	8.471	8.471	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.012	0.019	39.677	0.118	0.118	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.043	0.007	42.213	0.120	0.120	0.000	0.000	0.000	0.000
106	A	112	GLY	0	-0.012	-0.005	40.611	0.072	0.072	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.016	-0.001	41.680	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.825	-0.879	43.975	-6.264	-6.264	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.036	0.009	45.818	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.025	-0.005	47.420	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.078	-0.050	43.724	0.067	0.067	0.000	0.000	0.000	0.000
112	A	118	GLN	0	0.035	0.019	40.576	-0.185	-0.185	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.055	0.017	38.002	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.011	-0.008	30.476	0.055	0.055	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.035	0.027	32.980	-0.251	-0.251	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.051	0.050	27.443	-0.265	-0.265	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.017	-0.022	28.857	-0.363	-0.363	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.020	-0.006	29.570	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.023	-0.007	28.240	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.932	-0.971	23.283	-13.079	-13.079	0.000	0.000	0.000	0.000
121	A	127	TYR	0	-0.069	-0.034	25.511	-0.371	-0.371	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.002	0.005	27.497	0.440	0.440	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.039	-0.031	30.640	0.187	0.187	0.000	0.000	0.000	0.000
124	A	130	PRO	0	-0.004	0.012	33.959	0.019	0.019	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.792	0.889	37.303	7.958	7.958	0.000	0.000	0.000	0.000
126	A	132	PRO	0	-0.013	0.010	36.949	0.246	0.246	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.087	0.049	40.158	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.995	1.009	39.327	7.555	7.555	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.902	-0.960	41.531	-6.915	-6.915	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.066	-0.052	41.174	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	137	TRP	0	-0.002	-0.013	36.812	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.852	-0.930	37.020	-8.211	-8.211	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.085	-0.042	38.417	0.039	0.039	0.000	0.000	0.000	0.000
134	A	140	ASN	0	-0.013	0.002	34.586	-0.222	-0.222	0.000	0.000	0.000	0.000
135	A	141	PRO	0	0.001	-0.013	33.643	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.051	0.027	29.112	-0.209	-0.209	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.022	0.020	30.245	-0.283	-0.283	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.942	0.964	31.439	8.184	8.184	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.069	-0.019	25.912	0.080	0.080	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.028	0.014	25.639	-0.237	-0.237	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.959	-0.986	27.473	-9.229	-9.229	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.039	-0.019	28.212	0.036	0.036	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.926	-0.964	22.928	-12.092	-12.092	0.000	0.000	0.000	0.000
144	A	150	PHE	0	-0.008	-0.002	24.757	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.007	-0.003	26.572	0.015	0.015	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.046	-0.013	23.759	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.007	-0.017	19.712	-0.650	-0.650	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.048	-0.013	23.480	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.050	-0.025	26.495	0.149	0.149	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.997	-0.971	22.107	-11.655	-11.655	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.033	-0.027	20.594	0.371	0.371	0.000	0.000	0.000	0.000
152	A	158	PRO	0	0.012	0.009	24.393	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.030	-0.012	25.314	0.188	0.188	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.053	-0.044	25.007	0.134	0.134	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.023	0.009	19.908	0.019	0.019	0.000	0.000	0.000	0.000
156	A	162	GLY	0	-0.009	0.002	18.450	-0.362	-0.362	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.049	-0.037	16.541	0.228	0.228	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.022	0.013	19.825	0.204	0.204	0.000	0.000	0.000	0.000
159	A	165	PHE	0	-0.006	0.004	19.233	-0.199	-0.199	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.027	-0.002	24.692	0.282	0.282	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.027	0.016	28.201	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.062	0.004	30.295	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	169	TYR	0	-0.023	-0.021	31.106	0.078	0.078	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.911	-0.946	31.985	-8.898	-8.898	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.065	-0.025	32.949	-0.163	-0.163	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.778	-0.903	26.852	-11.049	-11.049	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.891	-0.939	28.568	-10.069	-10.069	0.000	0.000	0.000	0.000
168	A	174	CYM	-1	-0.786	-0.874	29.219	-9.772	-9.772	0.000	0.000	0.000	0.000
169	A	175	TRP	0	-0.013	0.011	21.972	-0.502	-0.502	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.033	-0.019	24.124	-0.867	-0.867	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.026	-0.012	25.815	-0.225	-0.225	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.001	-0.011	26.639	-0.258	-0.258	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.895	0.960	20.769	12.860	12.860	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.002	0.002	21.741	-0.537	-0.537	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.022	-0.033	22.965	-0.155	-0.155	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.059	-0.017	17.704	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	183	HIS	0	-0.011	0.017	21.221	-0.124	-0.124	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.005	-0.026	22.669	0.688	0.688	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.050	0.024	23.177	-0.405	-0.405	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.009	-0.005	21.477	0.050	0.050	0.000	0.000	0.000	0.000
181	A	187	TYR	0	0.012	-0.009	18.187	-0.166	-0.166	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.770	-0.869	18.968	-13.005	-13.005	0.000	0.000	0.000	0.000
183	A	189	ALA	0	-0.040	-0.002	20.860	0.222	0.222	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.059	-0.037	18.662	0.256	0.256	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.011	-0.011	15.033	-1.005	-1.005	0.000	0.000	0.000	0.000
186	A	192	HIS	0	-0.095	-0.059	16.099	0.445	0.445	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.005	-0.002	14.873	-1.061	-1.061	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.032	0.014	17.394	0.579	0.579	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.001	-0.030	17.884	0.828	0.828	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.031	-0.038	18.077	0.464	0.464	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.010	0.010	19.991	0.566	0.566	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.871	-0.926	22.889	-11.612	-11.612	0.000	0.000	0.000	0.000
193	A	199	TRP	0	-0.034	-0.017	22.282	0.396	0.396	0.000	0.000	0.000	0.000
194	A	200	LEU	0	0.004	0.000	23.746	0.517	0.517	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.135	-0.068	25.420	0.617	0.617	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.828	0.907	24.456	12.540	12.540	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.052	-0.015	25.619	0.329	0.329	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.809	-0.882	28.972	-9.127	-9.127	0.000	0.000	0.000	0.000
199	A	205	TRP	0	0.035	-0.007	27.026	-0.308	-0.308	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.027	-0.044	31.059	0.031	0.031	0.000	0.000	0.000	0.000
201	A	207	PRO	0	0.013	0.023	29.749	0.103	0.103	0.000	0.000	0.000	0.000
202	A	208	SER	0	0.030	0.012	27.590	-0.194	-0.194	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.012	-0.039	29.612	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	210	CYS	0	-0.017	0.002	32.906	0.276	0.276	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.885	0.946	26.990	11.596	11.596	0.000	0.000	0.000	0.000
206	A	212	HIS	0	-0.006	-0.007	31.270	0.170	0.170	0.000	0.000	0.000	0.000
207	A	213	ARG	1	1.020	1.011	32.388	8.039	8.039	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.917	0.972	32.987	9.493	9.493	0.000	0.000	0.000	0.000
209	A	215	ASN	0	0.029	0.022	29.301	0.161	0.161	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.020	0.008	33.605	0.095	0.095	0.000	0.000	0.000	0.000
211	A	217	GLN	0	-0.096	-0.053	36.503	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.007	-0.002	33.081	0.174	0.174	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.001	-0.004	32.128	0.143	0.143	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.000	-0.007	36.509	0.130	0.130	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.030	-0.004	39.793	0.199	0.199	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.087	-0.046	41.208	0.267	0.267	0.000	0.000	0.000	0.000
217	A	223	ASP	-1	-0.834	-0.902	42.241	-7.161	-7.161	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.014	0.006	44.539	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.886	-0.931	45.822	-6.577	-6.577	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.774	0.887	44.479	6.885	6.885	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.842	0.945	44.624	6.515	6.515	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.028	0.005	36.285	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.010	0.003	39.471	0.090	0.090	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.044	-0.026	35.175	-0.201	-0.201	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.815	0.902	32.005	9.568	9.568	0.000	0.000	0.000	0.000
226	A	232	ASN	0	0.028	-0.002	28.660	-0.442	-0.442	0.000	0.000	0.000	0.000
227	A	233	PRO	0	0.045	0.031	29.223	0.253	0.253	0.000	0.000	0.000	0.000
228	A	234	SER	0	0.009	0.009	28.984	0.093	0.093	0.000	0.000	0.000	0.000
229	A	235	HIS	0	0.001	0.024	30.629	0.054	0.054	0.000	0.000	0.000	0.000
230	A	236	LEU	0	-0.071	-0.019	32.958	0.230	0.230	0.000	0.000	0.000	0.000
231	A	237	PHE	0	-0.009	-0.009	29.366	0.129	0.129	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.006	0.013	31.889	0.009	0.009	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.043	0.032	33.907	0.104	0.104	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.769	-0.861	37.308	-7.926	-7.926	0.000	0.000	0.000	0.000
235	A	241	ALA	0	0.017	0.026	34.310	0.115	0.115	0.000	0.000	0.000	0.000
236	A	242	LEU	0	-0.050	-0.012	36.201	0.093	0.093	0.000	0.000	0.000	0.000
237	A	243	MET	0	0.019	-0.004	37.557	0.117	0.117	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.029	-0.004	38.543	0.183	0.183	0.000	0.000	0.000	0.000
239	A	245	THR	0	-0.082	-0.039	36.523	0.048	0.048	0.000	0.000	0.000	0.000
240	A	246	TYR	0	-0.083	-0.074	35.864	0.149	0.149	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.025	0.013	41.700	0.074	0.074	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.857	-0.926	44.742	-6.831	-6.831	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.018	-0.012	42.189	0.070	0.070	0.000	0.000	0.000	0.000
244	A	250	LEU	0	-0.043	0.001	44.103	0.158	0.158	0.000	0.000	0.000	0.000
245	A	251	VAL	0	0.011	0.000	40.406	-0.180	-0.180	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.008	-0.001	41.857	0.177	0.177	0.000	0.000	0.000	0.000
247	A	253	GLN	0	0.018	0.003	38.471	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	254	THR	0	-0.059	-0.044	38.330	0.156	0.156	0.000	0.000	0.000	0.000
249	A	255	HIS	0	-0.010	-0.012	39.931	-0.269	-0.269	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.909	0.931	38.431	7.944	7.944	0.000	0.000	0.000	0.000
251	A	257	PRO	0	0.034	0.035	39.651	-0.186	-0.186	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.111	0.069	34.837	-0.074	-0.074	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.877	-0.954	36.371	-7.772	-7.772	0.000	0.000	0.000	0.000
254	A	260	THR	0	-0.130	-0.083	37.960	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.049	-0.025	34.929	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	262	MET	0	0.036	0.024	30.858	-0.372	-0.372	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.032	0.009	30.990	-0.317	-0.317	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.010	0.003	30.564	-0.311	-0.311	0.000	0.000	0.000	0.000
259	A	265	MET	0	-0.048	-0.021	29.385	-0.162	-0.162	0.000	0.000	0.000	0.000
260	A	266	CYS	0	-0.010	0.009	26.533	-0.433	-0.433	0.000	0.000	0.000	0.000
261	A	267	SER	0	0.033	0.026	25.727	-0.424	-0.424	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.032	-0.015	25.849	-0.165	-0.165	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.055	0.032	22.711	-0.366	-0.366	0.000	0.000	0.000	0.000
264	A	270	GLN	0	0.026	0.034	21.570	-0.301	-0.301	0.000	0.000	0.000	0.000
265	A	271	HIS	0	-0.020	-0.017	20.938	-0.456	-0.456	0.000	0.000	0.000	0.000
266	A	272	THR	0	-0.035	-0.005	19.842	-0.227	-0.227	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.053	-0.040	17.100	-0.662	-0.662	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.887	-0.934	16.627	-14.030	-14.030	0.000	0.000	0.000	0.000
269	A	275	GLY	0	-0.002	0.001	14.465	-0.403	-0.403	0.000	0.000	0.000	0.000
270	A	276	TRP	0	0.018	0.003	12.099	-2.114	-2.114	0.000	0.000	0.000	0.000
271	A	277	SER	0	0.028	-0.017	11.698	-1.525	-1.525	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.061	-0.021	12.105	1.045	1.045	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.902	0.969	14.471	16.316	16.316	0.000	0.000	0.000	0.000
274	A	280	PHE	0	0.013	0.002	15.925	0.881	0.881	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.033	0.007	17.782	0.176	0.176	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.027	0.006	20.477	0.207	0.207	0.000	0.000	0.000	0.000
277	A	283	ALA	0	0.039	-0.001	24.113	0.078	0.078	0.000	0.000	0.000	0.000
278	A	284	GLN	0	-0.067	-0.009	19.608	0.046	0.046	0.000	0.000	0.000	0.000
279	A	285	ILE	0	-0.002	0.016	21.149	0.061	0.061	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.037	0.012	23.382	0.249	0.249	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.057	-0.028	24.950	0.306	0.306	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.732	-0.857	20.963	-13.621	-13.621	0.000	0.000	0.000	0.000
283	A	289	ALA	0	-0.002	0.007	24.626	0.216	0.216	0.000	0.000	0.000	0.000
284	A	290	MET	0	-0.051	-0.026	27.065	0.443	0.443	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.870	-0.924	26.650	-10.806	-10.806	0.000	0.000	0.000	0.000
286	A	292	THR	0	0.008	-0.016	25.311	0.213	0.213	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.017	-0.021	27.079	0.350	0.350	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.055	-0.026	31.066	0.310	0.310	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.872	0.924	25.938	11.546	11.546	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.016	0.005	31.634	0.182	0.182	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.013	-0.023	32.852	0.212	0.212	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.804	-0.878	35.858	-8.198	-8.198	0.000	0.000	0.000	0.000
293	A	299	ARG	1	0.838	0.887	33.158	8.892	8.892	0.000	0.000	0.000	0.000
294	A	300	PHE	0	0.000	0.019	36.420	0.167	0.167	0.000	0.000	0.000	0.000
295	A	301	ASN	0	-0.016	-0.013	38.177	0.237	0.237	0.000	0.000	0.000	0.000
296	A	302	ALA	0	-0.048	-0.017	39.383	0.195	0.195	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.035	-0.020	38.978	0.168	0.168	0.000	0.000	0.000	0.000
298	A	304	ARG	1	0.871	0.878	41.020	7.219	7.219	0.000	0.000	0.000	0.000
299	A	305	ALA	0	-0.032	-0.008	43.325	0.156	0.156	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.759	0.888	41.644	7.756	7.756	0.000	0.000	0.000	0.000
301	A	307	TYR	0	-0.058	-0.053	41.306	0.073	0.073	0.000	0.000	0.000	0.000
302	A	308	ASP	-1	-0.831	-0.907	47.294	-6.060	-6.060	0.000	0.000	0.000	0.000
303	A	309	SER	0	0.012	-0.005	48.974	-0.085	-0.085	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.004	0.002	50.068	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	311	GLN	0	-0.130	-0.072	46.487	0.122	0.122	0.000	0.000	0.000	0.000
306	A	312	PHE	0	-0.027	-0.016	42.235	-0.216	-0.216	0.000	0.000	0.000	0.000
307	A	313	TYR	0	-0.044	-0.066	45.634	0.115	0.115	0.000	0.000	0.000	0.000
308	A	314	ASP	-1	-0.770	-0.825	44.674	-7.202	-7.202	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.007	-0.001	43.950	0.138	0.138	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.840	-0.910	43.997	-6.927	-6.927	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.056	-0.062	39.926	0.023	0.023	0.000	0.000	0.000	0.000
312	A	318	HIS	0	-0.057	-0.047	43.739	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.842	-0.917	46.865	-6.167	-6.167	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.042	-0.009	42.363	0.029	0.029	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.082	-0.054	42.052	0.033	0.033	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.042	-0.014	45.987	0.058	0.058	0.000	0.000	0.000	0.000
317	A	323	ASP	-1	-0.864	-0.933	49.381	-5.843	-5.843	0.000	0.000	0.000	0.000
318	A	324	PRO	0	0.015	0.021	46.165	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	325	LEU	0	0.023	-0.004	47.941	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	326	GLY	0	0.039	0.030	50.538	0.043	0.043	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.013	-0.013	47.067	0.014	0.014	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.001	-0.011	46.379	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	329	ALA	0	-0.026	-0.015	48.986	0.020	0.020	0.000	0.000	0.000	0.000
324	A	330	ASP	-1	-0.800	-0.845	51.872	-5.828	-5.828	0.000	0.000	0.000	0.000
325	A	331	ILE	0	0.001	0.012	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	332	TYR	0	-0.077	-0.075	47.909	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	333	ARG	1	0.847	0.927	51.664	5.803	5.803	0.000	0.000	0.000	0.000
328	A	334	HIS	0	-0.066	-0.023	50.066	0.177	0.177	0.000	0.000	0.000	0.000
329	A	335	PHE	0	0.017	0.012	46.572	0.014	0.014	0.000	0.000	0.000	0.000
330	A	336	GLY	0	-0.018	-0.006	51.965	0.001	0.001	0.000	0.000	0.000	0.000
331	A	337	LEU	0	-0.085	-0.047	48.974	0.022	0.022	0.000	0.000	0.000	0.000
332	A	338	THR	0	-0.009	-0.014	53.495	0.099	0.099	0.000	0.000	0.000	0.000
333	A	339	LEU	0	-0.002	0.001	50.964	-0.077	-0.077	0.000	0.000	0.000	0.000
334	A	340	SER	0	0.042	0.020	52.969	0.084	0.084	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.875	-0.947	54.038	-5.442	-5.442	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.913	-0.967	52.151	-5.819	-5.819	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.016	0.013	49.682	-0.124	-0.124	0.000	0.000	0.000	0.000
338	A	344	ARG	1	0.937	0.967	49.524	5.666	5.666	0.000	0.000	0.000	0.000
339	A	345	GLN	0	-0.022	-0.005	50.884	-0.117	-0.117	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.030	0.028	46.701	-0.059	-0.059	0.000	0.000	0.000	0.000
341	A	347	MET	0	-0.064	-0.027	46.222	-0.103	-0.103	0.000	0.000	0.000	0.000
342	A	348	THR	0	-0.135	-0.067	46.761	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	349	THR	0	-0.058	-0.015	44.097	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	363	HIS	0	0.038	0.010	27.733	0.239	0.239	0.000	0.000	0.000	0.000
345	A	364	SER	0	-0.070	-0.038	31.719	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	365	TYR	0	0.041	0.032	30.426	-0.130	-0.130	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.043	-0.028	31.973	0.342	0.342	0.000	0.000	0.000	0.000
348	A	367	LEU	0	0.041	0.000	31.989	-0.265	-0.265	0.000	0.000	0.000	0.000
349	A	368	ALA	0	0.026	0.022	31.928	-0.227	-0.227	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.867	-0.921	28.560	-9.817	-9.817	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.082	-0.077	25.611	-0.298	-0.298	0.000	0.000	0.000	0.000
352	A	371	GLY	0	-0.005	-0.004	28.403	-0.128	-0.128	0.000	0.000	0.000	0.000
353	A	372	LEU	0	-0.047	-0.021	30.097	0.140	0.140	0.000	0.000	0.000	0.000
354	A	373	THR	0	0.060	0.023	32.865	0.071	0.071	0.000	0.000	0.000	0.000
355	A	374	VAL	0	0.047	0.003	36.635	-0.093	-0.093	0.000	0.000	0.000	0.000
356	A	375	GLU	-1	-0.937	-0.988	38.905	-7.433	-7.433	0.000	0.000	0.000	0.000
357	A	376	MET	0	0.002	0.014	32.442	0.033	0.033	0.000	0.000	0.000	0.000
358	A	377	VAL	0	-0.010	0.007	34.360	-0.079	-0.079	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.944	0.963	36.649	7.147	7.147	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.939	-0.954	38.908	-7.470	-7.470	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.894	0.958	30.324	9.625	9.625	0.000	0.000	0.000	0.000
362	A	381	PHE	0	-0.030	-0.037	32.626	-0.131	-0.131	0.000	0.000	0.000	0.000
363	A	382	ALA	0	0.037	0.040	38.366	0.161	0.161	0.000	0.000	0.000	0.000
364	A	383	GLY	0	-0.040	-0.020	41.765	-0.036	-0.036	0.000	0.000	0.000	0.000
365	A	384	LEU	0	-0.053	-0.011	37.078	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)