FMO DATABASE

FMODB ID: 14QQZ

Calculation Name: 3DOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DOA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-21

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3881718.407605
FMO2-HF: Nuclear repulsion	3771457.963609
FMO2-HF: Total energy	-110260.443997
FMO2-MP2: Total energy	-110584.12851

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:1:MET)

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

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.
-7.655	-0.803	6.004	-3.893	-8.962	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.036

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	3	TYR	0	0.012	-0.001	3.285	-0.845	0.940	0.000	-0.791	-0.994	0.000
4	A	4	ASP	-1	-0.805	-0.865	4.239	-4.488	-4.228	0.000	-0.072	-0.188	0.000
5	A	5	GLY	0	0.047	0.041	5.623	0.539	0.539	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.000	0.007	8.435	0.232	0.232	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.042	0.018	7.943	0.197	0.197	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.010	-0.028	8.367	0.271	0.271	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.885	0.956	10.744	0.763	0.763	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.826	0.910	13.093	0.612	0.612	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.019	0.005	12.611	0.132	0.132	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.001	-0.003	14.208	0.101	0.101	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.832	-0.896	16.425	-0.406	-0.406	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.063	-0.038	17.385	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	-0.012	16.052	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.024	-0.013	19.999	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.024	0.009	22.131	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.003	0.000	21.290	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.012	-0.012	25.071	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.066	-0.041	26.537	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.002	0.013	28.193	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.897	0.935	28.932	0.146	0.146	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.029	0.024	25.598	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.049	-0.029	27.790	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.915	0.941	27.084	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.013	0.034	22.979	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.046	-0.027	23.534	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.078	0.025	20.337	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.062	-0.032	19.259	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.755	-0.854	16.912	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.058	-0.049	18.684	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.876	-0.942	13.470	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.032	-0.034	14.201	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.030	-0.018	16.291	0.049	0.049	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.014	0.006	17.589	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.023	0.004	20.133	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.063	-0.040	22.142	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.051	0.032	23.351	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.838	0.908	25.999	0.135	0.135	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.062	0.018	28.283	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.020	-0.020	30.311	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.928	0.955	33.549	0.110	0.110	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.031	0.036	30.305	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.017	-0.014	27.766	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.078	0.047	23.391	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.012	-0.014	20.998	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.059	0.050	17.350	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.017	-0.011	13.379	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.031	0.006	13.670	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.038	-0.010	10.729	0.079	0.079	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.004	0.037	10.649	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.077	0.037	9.820	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.036	-0.032	8.168	-0.193	-0.193	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.061	-0.030	6.000	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.017	-0.007	4.961	-0.252	-0.175	-0.001	0.000	-0.075	0.000
56	A	56	SER	0	-0.055	-0.015	6.184	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.891	0.946	6.168	0.043	0.043	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.002	8.659	0.181	0.181	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.065	0.022	12.109	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.012	14.371	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.087	-0.069	16.854	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.015	-0.001	18.709	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.948	0.982	19.434	0.129	0.129	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.052	0.005	27.801	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	PRO	0	0.009	0.021	24.478	0.008	0.008	0.000	0.000	0.000	0.000
66	A	73	MET	0	0.010	0.010	25.562	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.072	0.046	19.433	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.073	0.034	24.238	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.868	0.927	25.133	0.106	0.106	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.005	0.007	26.448	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	PHE	0	0.055	-0.001	20.701	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.776	0.873	26.150	0.146	0.146	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.810	0.897	28.994	0.126	0.126	0.000	0.000	0.000	0.000
74	A	81	HIS	0	0.064	0.038	28.232	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.003	0.015	24.141	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.844	-0.899	28.424	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.002	0.000	30.099	0.009	0.009	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.001	-0.014	30.223	0.006	0.006	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.084	-0.029	30.089	0.003	0.003	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.001	0.008	23.525	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.813	-0.924	26.985	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.049	-0.038	23.615	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.027	0.024	18.355	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.811	0.913	19.005	0.428	0.428	0.000	0.000	0.000	0.000
85	A	92	GLN	0	0.023	-0.005	11.409	0.079	0.079	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.064	-0.023	14.590	0.070	0.070	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.045	0.025	13.592	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.040	-0.050	9.441	0.036	0.036	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.754	-0.861	8.447	-1.782	-1.782	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.806	0.907	2.546	4.778	5.930	1.809	-0.755	-2.205	-0.004
91	A	98	ARG	1	0.833	0.893	8.745	0.930	0.930	0.000	0.000	0.000	0.000
92	A	99	ILE	0	0.017	0.020	11.263	0.050	0.050	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.785	-0.853	14.745	-0.449	-0.449	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.017	-0.016	18.278	0.016	0.016	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.747	-0.829	20.936	-0.350	-0.350	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.027	-0.028	24.173	0.013	0.013	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.867	0.962	27.151	0.185	0.185	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.028	-0.050	30.839	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.806	0.905	32.919	0.128	0.128	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.813	-0.902	35.133	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.839	-0.929	36.645	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.042	-0.006	39.062	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.017	0.003	40.273	0.003	0.003	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.835	-0.901	39.906	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.110	-0.081	36.089	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.016	-0.003	31.972	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	TYR	0	0.010	0.012	30.057	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.846	0.920	26.539	0.199	0.199	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.012	0.004	21.079	0.003	0.003	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.038	-0.019	18.593	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	ILE	0	0.019	0.004	15.700	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.030	-0.011	11.371	0.040	0.040	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.776	-0.860	11.280	-0.763	-0.763	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.019	0.008	5.582	0.074	0.074	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.020	-0.017	5.994	-0.635	-0.635	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.067	0.052	5.361	0.464	0.464	0.000	0.000	0.000	0.000
117	A	124	LYS	1	1.003	1.010	5.828	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	125	HIS	0	-0.089	-0.065	8.841	0.222	0.222	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.017	0.020	8.122	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.037	-0.017	10.614	0.189	0.189	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.032	0.035	13.887	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.035	-0.013	16.349	0.062	0.062	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.009	0.025	19.502	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.001	0.011	22.018	0.016	0.016	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.835	-0.916	24.811	-0.212	-0.212	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.814	-0.932	26.983	-0.213	-0.213	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.076	-0.034	28.647	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.795	0.867	19.736	0.392	0.392	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.984	1.008	25.129	0.155	0.155	0.000	0.000	0.000	0.000
130	A	137	ILE	0	-0.043	-0.037	21.875	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	138	ILE	0	-0.058	-0.030	25.353	0.021	0.021	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.835	-0.924	23.829	-0.174	-0.174	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.007	-0.013	20.615	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.068	-0.032	16.454	0.027	0.027	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.883	0.930	12.885	0.415	0.415	0.000	0.000	0.000	0.000
136	A	143	HIS	0	-0.025	-0.023	18.837	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.062	-0.015	16.098	0.010	0.010	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.086	0.007	20.679	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.060	-0.021	20.245	0.008	0.008	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.005	0.005	23.562	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.060	0.007	26.417	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	ASN	0	-0.055	-0.016	26.287	0.010	0.010	0.000	0.000	0.000	0.000
143	A	150	HIS	0	0.028	0.029	17.818	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	151	TYR	0	0.011	0.003	15.337	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.775	0.859	14.365	0.483	0.483	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.023	0.007	19.856	0.016	0.016	0.000	0.000	0.000	0.000
147	A	154	VAL	0	-0.031	-0.024	18.125	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	155	MET	0	0.025	0.014	21.565	0.015	0.015	0.000	0.000	0.000	0.000
149	A	156	PRO	0	0.048	0.013	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.072	-0.027	27.454	0.005	0.005	0.000	0.000	0.000	0.000
151	A	158	PHE	0	-0.018	0.001	25.137	0.005	0.005	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.047	0.019	25.079	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.033	-0.048	15.254	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.901	-0.935	18.971	-0.298	-0.298	0.000	0.000	0.000	0.000
155	A	162	ALA	0	-0.011	-0.002	14.723	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	163	PRO	0	-0.007	-0.014	10.827	0.047	0.047	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.010	-0.007	11.087	0.014	0.014	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.035	0.028	10.146	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.050	-0.031	9.907	0.086	0.086	0.000	0.000	0.000	0.000
160	A	167	HIS	0	0.013	0.002	11.716	0.010	0.010	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.808	0.932	6.049	1.117	1.117	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.013	0.004	11.755	0.037	0.037	0.000	0.000	0.000	0.000
163	A	170	ASN	0	0.070	0.024	11.660	-0.184	-0.184	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.035	-0.007	10.263	0.090	0.090	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.053	-0.073	13.305	0.050	0.050	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.918	-0.940	16.129	-0.409	-0.409	0.000	0.000	0.000	0.000
167	A	174	ILE	0	-0.063	-0.021	15.338	0.035	0.035	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.010	-0.032	18.426	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.080	0.022	18.618	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.033	-0.029	19.684	0.016	0.016	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.885	-0.913	20.506	-0.192	-0.192	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.043	0.017	15.237	0.002	0.002	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.034	0.007	17.676	0.016	0.016	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.855	0.921	19.694	0.187	0.187	0.000	0.000	0.000	0.000
175	A	182	TYR	0	-0.033	-0.014	15.303	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	ILE	0	-0.036	-0.015	13.850	0.007	0.007	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.795	-0.880	17.136	0.067	0.067	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.007	-0.021	18.450	0.028	0.028	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.083	-0.048	20.282	0.027	0.027	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.011	0.012	17.287	0.016	0.016	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.041	0.009	16.577	0.014	0.014	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.099	-0.026	12.529	0.068	0.068	0.000	0.000	0.000	0.000
183	A	190	ILE	0	0.062	0.012	12.350	0.021	0.021	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.098	0.052	9.773	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.987	0.974	7.955	-0.708	-0.708	0.000	0.000	0.000	0.000
186	A	193	GLN	0	-0.018	-0.001	8.404	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.038	0.023	9.825	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.026	-0.009	2.458	-0.830	-0.339	0.950	-0.178	-1.263	-0.001
189	A	196	ASN	0	-0.033	-0.036	5.933	-0.434	-0.434	0.000	0.000	0.000	0.000
190	A	197	GLN	0	0.013	0.016	7.764	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	198	PHE	0	-0.005	0.018	8.661	0.022	0.022	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.845	-0.935	7.055	-1.235	-1.235	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.017	0.012	6.004	0.083	0.083	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.028	0.012	5.141	-0.297	-0.206	-0.001	-0.017	-0.073	0.000
195	A	202	SER	0	0.023	-0.019	2.585	-4.588	-1.872	0.928	-1.570	-2.074	-0.014
196	A	203	PRO	0	0.026	0.004	3.049	-0.943	-0.663	2.319	-0.510	-2.090	0.001
197	A	204	LEU	0	0.025	0.044	5.413	-0.404	-0.404	0.000	0.000	0.000	0.000
198	A	205	ILE	0	0.058	0.035	6.733	0.032	0.032	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.078	-0.052	6.847	0.176	0.176	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.036	-0.042	9.107	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.747	-0.870	10.941	0.014	0.014	0.000	0.000	0.000	0.000
202	A	209	ILE	0	-0.016	0.008	10.918	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.024	-0.046	13.167	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.066	-0.031	15.290	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.727	0.832	16.557	0.059	0.059	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.780	0.861	19.249	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.015	0.015	21.116	0.009	0.009	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.043	0.006	22.166	0.021	0.021	0.000	0.000	0.000	0.000
209	A	216	MET	0	-0.021	0.040	16.987	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	217	THR	0	-0.010	-0.021	20.323	0.005	0.005	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.041	0.004	21.926	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	219	SER	0	0.015	0.006	23.552	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.018	-0.005	22.144	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.019	0.006	15.382	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.048	-0.026	18.584	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.799	-0.910	20.055	-0.048	-0.048	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.004	0.020	17.352	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	225	PHE	0	-0.011	-0.014	12.840	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.821	-0.917	16.471	-0.235	-0.235	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.869	-0.898	19.012	-0.085	-0.085	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.035	0.000	13.345	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	229	MET	0	-0.004	0.003	11.718	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	230	ALA	0	-0.018	-0.007	16.141	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.763	-0.849	17.229	-0.166	-0.166	0.000	0.000	0.000	0.000
225	A	232	THR	0	-0.117	-0.050	13.191	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.909	0.947	16.049	0.300	0.300	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.038	0.000	19.212	0.027	0.027	0.000	0.000	0.000	0.000
228	A	235	PRO	0	-0.019	-0.009	19.140	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	236	PRO	0	0.013	0.011	16.411	0.018	0.018	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.067	-0.032	17.396	0.050	0.050	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.026	-0.004	15.321	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	239	ILE	0	-0.023	-0.014	14.384	0.056	0.056	0.000	0.000	0.000	0.000
233	A	240	PHE	0	-0.009	-0.009	13.454	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	241	HIS	0	0.005	0.004	12.721	0.050	0.050	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.814	0.893	13.995	-0.324	-0.324	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.032	0.023	15.047	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	244	HIS	0	-0.058	-0.060	16.884	0.039	0.039	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.923	-0.943	19.407	0.361	0.361	0.000	0.000	0.000	0.000
239	A	246	THR	0	-0.086	-0.044	13.810	0.042	0.042	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.026	0.026	17.004	0.023	0.023	0.000	0.000	0.000	0.000
241	A	248	LYS	1	0.780	0.865	7.829	-1.769	-1.769	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.756	-0.856	11.740	0.242	0.242	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.861	-0.917	7.956	1.784	1.784	0.000	0.000	0.000	0.000
244	A	251	PHE	0	-0.006	-0.002	5.971	-0.173	-0.173	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.033	-0.052	6.997	0.062	0.062	0.000	0.000	0.000	0.000
246	A	253	PHE	0	0.026	0.007	10.035	0.081	0.081	0.000	0.000	0.000	0.000
247	A	254	ILE	0	0.063	0.032	13.317	0.028	0.028	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.962	0.983	14.396	0.053	0.053	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.034	0.031	10.528	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.039	0.023	15.042	0.078	0.078	0.000	0.000	0.000	0.000
251	A	258	GLN	0	-0.039	-0.036	10.120	0.100	0.100	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.014	-0.022	10.449	0.049	0.049	0.000	0.000	0.000	0.000
253	A	260	ASN	0	-0.074	0.011	15.433	0.010	0.010	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.983	-0.989	17.469	0.252	0.252	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.767	-0.902	19.893	0.152	0.152	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.045	-0.047	17.065	0.022	0.022	0.000	0.000	0.000	0.000
257	A	264	VAL	0	-0.012	0.032	18.286	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	265	THR	0	0.019	-0.001	17.938	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.037	-0.041	17.142	0.022	0.022	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.873	-0.931	19.913	-0.135	-0.135	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.037	-0.066	18.845	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.040	0.005	13.157	0.025	0.025	0.000	0.000	0.000	0.000
263	A	270	ASN	0	0.000	0.009	14.048	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.799	-0.860	16.000	-0.165	-0.165	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.074	-0.014	12.405	0.024	0.024	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.038	-0.034	9.825	0.036	0.036	0.000	0.000	0.000	0.000
267	A	274	ASP	-1	-0.771	-0.859	12.677	-0.149	-0.149	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.867	0.953	15.062	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	276	PHE	0	-0.031	-0.029	7.909	0.045	0.045	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.090	-0.049	5.771	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.882	-0.935	12.624	0.017	0.017	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.095	-0.033	14.367	0.009	0.009	0.000	0.000	0.000	0.000

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