FMO DATABASE

FMODB ID: 7G7GK

Calculation Name: 1X7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HJ5

Base Structure: X-ray

Registration Date: 2023-06-20

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5628004.318253
FMO2-HF: Nuclear repulsion	5486870.845647
FMO2-HF: Total energy	-141133.472606
FMO2-MP2: Total energy	-141545.684032

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.
-11.507	-5.875	7.307	-3.954	-8.986	-0.023

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 : -0.018 / q_NPA : -0.005

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	ARG	1	0.794	0.904	2.565	-0.749	2.199	1.373	-1.968	-2.354	-0.011
4	A	4	LYS	1	0.838	0.934	5.350	1.445	1.540	-0.001	-0.005	-0.089	0.000
5	A	5	LEU	0	0.023	0.025	7.930	0.040	0.040	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.039	-0.003	11.579	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.031	-0.005	13.560	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.016	-0.009	16.939	0.058	0.058	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.050	-0.029	19.063	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.026	-0.016	21.344	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.031	0.019	24.588	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.835	-0.916	27.721	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.049	-0.015	28.130	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.050	-0.050	29.297	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.061	-0.058	30.824	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.851	0.906	28.762	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.821	-0.891	28.413	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.844	0.926	29.211	0.074	0.074	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.762	-0.855	24.950	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.023	-0.010	24.184	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.022	-0.007	24.841	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.008	0.006	20.953	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.011	0.004	19.662	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.006	-0.024	20.434	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.070	-0.027	22.889	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.054	0.018	17.673	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.004	-0.003	17.658	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.769	0.890	18.318	0.258	0.258	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.013	-0.006	18.550	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	0.001	14.948	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.041	-0.003	13.025	-0.194	-0.194	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.027	0.011	9.458	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.792	0.861	8.508	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.019	-0.009	12.249	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.017	0.012	14.833	0.078	0.078	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.010	-0.021	16.489	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.027	-0.008	20.188	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.028	-0.004	22.764	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.033	-0.020	25.828	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.050	-0.021	28.581	0.009	0.009	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.050	0.011	29.523	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.001	-0.002	29.295	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.790	-0.890	29.924	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.045	0.018	24.474	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.831	0.919	25.273	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.868	-0.909	26.044	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.025	0.002	23.076	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.001	0.003	20.234	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.036	-0.019	21.243	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	58	HIS	0	0.047	0.021	22.576	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.002	0.001	18.440	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.845	0.910	18.126	0.029	0.029	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.888	-0.923	18.864	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	62	ASN	0	-0.071	-0.046	19.454	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.096	-0.042	15.342	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	64	MET	0	-0.060	-0.012	13.800	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.775	-0.839	8.814	0.519	0.519	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.002	-0.003	12.976	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.037	-0.014	11.936	0.072	0.072	0.000	0.000	0.000	0.000
60	A	68	LEU	0	0.001	-0.006	15.597	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.849	-0.924	18.488	0.256	0.256	0.000	0.000	0.000	0.000
62	A	70	VAL	0	0.019	-0.002	20.471	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.042	0.027	24.034	0.019	0.019	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.004	-0.020	25.570	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.001	0.017	27.981	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.004	-0.002	28.738	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.009	-0.009	25.504	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.887	-0.949	31.553	0.101	0.101	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.085	-0.038	34.399	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.035	-0.020	30.908	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.033	-0.003	33.846	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.061	-0.010	27.597	0.005	0.005	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.028	-0.041	29.285	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	TYR	0	0.022	0.007	27.771	0.010	0.010	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.021	-0.037	24.550	0.029	0.029	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.887	-0.894	24.645	0.196	0.196	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.028	-0.023	19.943	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.035	0.015	22.959	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.038	0.019	24.900	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.039	0.008	21.202	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.032	0.020	21.064	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.883	-0.944	21.984	0.048	0.048	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.048	-0.019	23.804	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	92	GLY	0	-0.011	-0.001	21.845	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.027	-0.006	18.595	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.786	-0.899	13.477	0.226	0.226	0.000	0.000	0.000	0.000
87	A	95	GLY	0	-0.022	-0.013	14.600	0.110	0.110	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.037	0.004	15.649	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.762	0.875	14.892	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.048	-0.021	16.535	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.793	-0.881	18.078	0.237	0.237	0.000	0.000	0.000	0.000
92	A	100	VAL	0	-0.019	-0.007	19.888	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.006	0.017	21.005	0.016	0.016	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.030	-0.039	21.579	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.813	-0.880	24.002	0.328	0.328	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.018	0.023	20.636	0.008	0.008	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.002	-0.005	20.227	0.044	0.044	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.059	-0.079	22.137	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.658	-0.808	17.454	0.438	0.438	0.000	0.000	0.000	0.000
100	A	108	ALA	0	-0.018	-0.001	17.516	0.044	0.044	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.867	0.942	18.465	-0.309	-0.309	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.015	0.020	18.866	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.035	-0.024	13.771	0.017	0.017	0.000	0.000	0.000	0.000
104	A	112	ASN	0	-0.056	-0.036	15.433	0.073	0.073	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.020	-0.012	16.418	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	114	PRO	0	-0.007	-0.020	18.671	0.016	0.016	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.019	-0.013	19.557	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.008	0.019	15.515	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.049	-0.005	14.450	0.042	0.042	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.829	0.886	10.129	-0.468	-0.468	0.000	0.000	0.000	0.000
111	A	119	ILE	0	-0.027	-0.014	12.530	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.780	-0.882	10.571	0.823	0.823	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.019	-0.012	12.301	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.018	-0.016	13.341	0.044	0.044	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.045	-0.015	10.719	0.057	0.057	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.010	0.002	14.043	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.020	0.006	17.199	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.728	-0.819	18.416	0.353	0.353	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.019	-0.012	19.471	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.026	-0.032	18.810	0.061	0.061	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.034	-0.044	16.753	0.026	0.026	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.070	0.027	11.726	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.837	-0.893	15.878	0.787	0.787	0.000	0.000	0.000	0.000
124	A	132	ASN	0	-0.010	0.004	18.365	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.003	0.019	15.640	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	134	LEU	0	-0.034	-0.034	12.503	0.014	0.014	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.084	-0.034	16.803	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	136	HIS	0	0.007	0.006	19.804	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.008	-0.013	18.918	0.047	0.047	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.012	0.014	15.555	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.017	0.014	12.397	0.137	0.137	0.000	0.000	0.000	0.000
132	A	140	LYS	1	0.875	0.920	6.469	-2.343	-2.343	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.053	-0.025	7.888	0.267	0.267	0.000	0.000	0.000	0.000
134	A	142	ALA	0	0.000	0.012	8.673	0.021	0.021	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.032	-0.005	9.627	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.010	-0.007	6.283	0.629	0.629	0.000	0.000	0.000	0.000
137	A	145	GLY	0	0.009	-0.004	8.039	-0.360	-0.360	0.000	0.000	0.000	0.000
138	A	146	CYS	0	-0.017	-0.008	9.184	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	147	HIS	0	0.001	0.013	11.779	0.018	0.018	0.000	0.000	0.000	0.000
140	A	148	ASN	0	0.046	0.028	14.438	0.004	0.004	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.012	0.026	17.303	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	150	TYR	0	0.010	-0.001	18.759	0.034	0.034	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.043	0.016	22.858	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	152	GLN	0	-0.004	0.030	25.742	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.823	0.908	27.167	0.056	0.056	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.084	-0.065	27.815	0.011	0.011	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.046	-0.035	26.318	0.016	0.016	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.025	0.017	22.120	0.015	0.015	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.055	-0.024	17.184	0.014	0.014	0.000	0.000	0.000	0.000
150	A	158	PRO	0	0.020	0.007	21.027	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.068	0.024	16.213	0.043	0.043	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.871	-0.947	18.478	0.029	0.029	0.000	0.000	0.000	0.000
153	A	161	TYR	0	-0.076	-0.053	19.298	0.047	0.047	0.000	0.000	0.000	0.000
154	A	162	PHE	0	0.052	0.021	12.523	0.066	0.066	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.007	0.025	14.226	0.046	0.046	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.893	0.936	14.353	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	165	CYS	0	-0.096	-0.037	15.183	0.092	0.092	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.032	0.005	10.328	0.127	0.127	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.918	-0.971	10.549	0.554	0.554	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.767	0.885	12.238	-0.244	-0.244	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.040	0.012	8.501	0.078	0.078	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.847	0.924	4.170	0.542	0.739	-0.001	-0.016	-0.180	0.000
163	A	171	LYS	1	0.836	0.922	8.636	-0.473	-0.473	0.000	0.000	0.000	0.000
164	A	172	HIS	1	0.816	0.893	10.137	-1.269	-1.269	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.017	0.015	6.451	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	174	ILE	0	-0.085	-0.036	5.315	0.136	0.136	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.782	0.837	2.737	-2.391	-2.014	4.551	-1.300	-3.628	0.005
168	A	176	SER	0	-0.022	-0.028	3.919	-0.806	-1.505	0.066	0.893	-0.260	0.000
169	A	177	ALA	0	0.033	0.022	5.905	-0.848	-0.848	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.008	-0.012	8.594	0.171	0.171	0.000	0.000	0.000	0.000
171	A	179	PHE	0	0.006	0.013	11.900	-0.126	-0.126	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.045	-0.021	14.498	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.008	0.002	17.099	0.029	0.029	0.000	0.000	0.000	0.000
174	A	182	SER	0	0.003	-0.032	20.765	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	183	HIS	0	-0.021	-0.021	22.647	0.042	0.042	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.045	-0.011	25.972	0.015	0.015	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.025	-0.004	24.327	0.018	0.018	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.031	-0.026	26.316	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.026	0.003	26.661	0.014	0.014	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.065	0.021	24.965	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.013	-0.006	23.970	0.003	0.003	0.000	0.000	0.000	0.000
182	A	190	TRP	0	-0.002	-0.008	26.219	0.011	0.011	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.866	-0.924	29.653	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.083	-0.042	29.963	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.024	-0.004	26.407	0.002	0.002	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.813	-0.881	28.105	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.046	0.032	25.019	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.062	-0.032	20.972	0.022	0.022	0.000	0.000	0.000	0.000
189	A	197	CYS	0	-0.030	-0.009	18.339	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.011	-0.023	14.867	0.026	0.026	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.028	0.006	16.246	0.041	0.041	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.701	-0.816	19.131	-0.081	-0.081	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.843	-0.946	20.158	-0.156	-0.156	0.000	0.000	0.000	0.000
194	A	202	HIS	0	-0.028	-0.023	15.532	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.774	0.852	21.006	0.062	0.062	0.000	0.000	0.000	0.000
196	A	204	ASN	0	-0.044	-0.026	23.867	0.004	0.004	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.024	0.031	21.115	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.034	0.021	22.971	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.045	0.027	18.487	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	208	GLU	-1	-0.780	-0.912	18.046	-0.458	-0.458	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.021	-0.012	17.724	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.003	0.000	17.243	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.031	0.012	13.700	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.789	0.879	12.994	0.430	0.430	0.000	0.000	0.000	0.000
205	A	213	HIS	0	0.000	-0.002	13.703	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.009	0.007	10.698	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	215	TRP	0	0.014	-0.002	7.540	0.033	0.033	0.000	0.000	0.000	0.000
208	A	216	ALA	0	0.013	0.007	9.379	-0.172	-0.172	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.041	-0.021	10.723	0.118	0.118	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.038	-0.006	7.846	0.176	0.176	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.001	-0.016	6.951	0.061	0.061	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.019	0.017	6.904	0.442	0.442	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.822	-0.911	2.648	-6.332	-3.698	1.320	-1.540	-2.415	-0.017
214	A	222	ASP	-1	-0.753	-0.849	4.499	-0.816	-0.736	-0.001	-0.018	-0.060	0.000
215	A	223	VAL	0	0.000	-0.005	7.062	0.327	0.327	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.023	-0.007	10.686	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.033	0.017	13.520	0.040	0.040	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.037	0.032	17.265	0.039	0.039	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.006	0.003	19.017	0.015	0.015	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.029	-0.002	21.696	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	229	TYR	0	-0.046	-0.046	24.071	0.021	0.021	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.046	0.013	21.740	0.006	0.006	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.033	-0.049	23.735	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.785	-0.893	24.089	-0.345	-0.345	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.880	-0.932	24.124	-0.320	-0.320	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.721	-0.814	21.735	-0.308	-0.308	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.019	-0.010	19.402	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.904	-0.950	19.242	-0.500	-0.500	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.843	0.911	20.344	0.292	0.292	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.045	-0.026	15.425	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.025	0.007	15.910	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	240	ASN	0	-0.100	-0.043	16.553	-0.111	-0.111	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.065	-0.006	14.658	0.008	0.008	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.022	-0.022	11.846	-0.373	-0.373	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.875	0.924	8.888	1.802	1.802	0.000	0.000	0.000	0.000
236	A	244	TYR	0	-0.007	-0.009	4.801	-0.667	-0.667	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.052	-0.013	8.978	0.204	0.204	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.045	0.033	12.360	0.028	0.028	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.019	0.010	15.373	0.004	0.004	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.001	0.004	18.438	0.016	0.016	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.886	0.933	21.394	0.328	0.328	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.041	-0.026	23.971	0.025	0.025	0.000	0.000	0.000	0.000
243	A	251	HIS	0	0.040	0.015	27.347	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.043	-0.022	29.714	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	VAL	0	0.010	0.019	33.764	0.003	0.003	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.889	-0.954	37.334	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.960	-0.987	40.172	-0.135	-0.135	0.000	0.000	0.000	0.000
248	A	256	ALA	0	-0.060	-0.013	35.441	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.024	-0.004	37.591	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.821	-0.924	35.676	-0.201	-0.201	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.072	-0.028	34.396	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.764	-0.847	33.315	-0.169	-0.169	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.947	0.989	31.588	0.179	0.179	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.890	0.951	29.943	0.190	0.190	0.000	0.000	0.000	0.000
255	A	263	ALA	0	-0.008	-0.011	28.715	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	264	THR	0	0.008	-0.022	27.319	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	265	LEU	0	0.003	0.016	25.498	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.063	-0.032	24.584	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.786	-0.856	24.038	-0.281	-0.281	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.015	0.004	16.438	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	269	HIS	0	-0.007	0.023	20.505	0.052	0.052	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.004	-0.009	18.869	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.828	0.947	20.474	0.245	0.245	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.761	0.835	21.612	0.126	0.126	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.022	0.003	22.366	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.829	-0.863	23.276	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.011	-0.004	23.053	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.011	-0.013	26.304	0.018	0.018	0.000	0.000	0.000	0.000
269	A	277	GLU	-1	-0.760	-0.883	28.223	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	278	TYR	0	0.008	-0.007	29.361	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.008	-0.002	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.030	0.029	23.360	0.007	0.007	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.844	0.881	25.739	0.143	0.143	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.061	0.015	24.622	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	283	THR	0	-0.032	-0.035	25.946	0.008	0.008	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.840	-0.902	24.273	-0.177	-0.177	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.041	0.032	26.306	0.009	0.009	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.877	0.935	28.563	0.144	0.144	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.754	0.861	27.476	0.189	0.189	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.797	0.881	26.772	0.283	0.283	0.000	0.000	0.000	0.000
281	A	289	TYR	0	-0.024	-0.036	29.463	0.008	0.008	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.829	0.904	34.608	0.138	0.138	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.834	-0.904	37.274	-0.123	-0.123	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.013	0.004	35.854	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.860	-0.925	39.496	-0.111	-0.111	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.023	-0.012	35.010	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	295	PRO	0	0.028	0.013	40.787	0.005	0.005	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.025	-0.004	42.814	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.820	0.881	38.048	0.147	0.147	0.000	0.000	0.000	0.000
290	A	298	GLU	-1	-0.895	-0.957	44.032	-0.095	-0.095	0.000	0.000	0.000	0.000
291	A	299	SER	0	-0.020	0.011	41.178	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	300	VAL	0	0.001	-0.011	39.103	0.005	0.005	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.027	-0.010	39.594	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.012	0.024	35.673	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.824	-0.917	34.837	-0.121	-0.121	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.703	0.800	24.420	0.184	0.184	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.064	0.022	28.282	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.059	-0.034	29.348	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	307	VAL	0	-0.007	-0.005	28.261	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	VAL	0	0.040	0.014	30.862	0.011	0.011	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.005	-0.007	32.013	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.021	0.007	34.163	0.011	0.011	0.000	0.000	0.000	0.000
303	A	311	ASN	0	0.051	0.017	36.614	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	ASN	0	-0.008	-0.043	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	313	SER	0	-0.052	-0.017	42.542	0.005	0.005	0.000	0.000	0.000	0.000
306	A	314	PHE	0	0.003	0.000	37.171	0.006	0.006	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.020	0.004	40.028	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.899	0.955	36.602	0.083	0.083	0.000	0.000	0.000	0.000
309	A	317	TYR	0	-0.038	-0.040	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	318	LYS	1	0.850	0.956	35.641	0.113	0.113	0.000	0.000	0.000	0.000
311	A	319	GLY	0	0.030	0.001	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	GLU	-1	-0.828	-0.883	30.457	-0.158	-0.158	0.000	0.000	0.000	0.000
313	A	321	LEU	0	0.026	0.034	26.844	0.009	0.009	0.000	0.000	0.000	0.000
314	A	322	GLN	0	-0.056	-0.051	28.654	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	ILE	0	0.062	0.034	24.507	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.018	0.005	28.107	0.003	0.003	0.000	0.000	0.000	0.000
317	A	325	LEU	0	-0.010	-0.007	25.181	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	326	LYS	1	0.777	0.879	29.149	0.087	0.087	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.878	-0.939	32.554	-0.091	-0.091	0.000	0.000	0.000	0.000
320	A	328	MET	0	-0.094	-0.036	33.862	0.007	0.007	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.031	0.010	38.475	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.028	0.038	40.677	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.790	-0.870	39.613	-0.095	-0.095	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.826	-0.925	41.081	-0.096	-0.096	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.770	0.865	40.458	0.089	0.089	0.000	0.000	0.000	0.000
326	A	334	LYS	1	0.791	0.885	34.539	0.121	0.121	0.000	0.000	0.000	0.000
327	A	335	ASN	0	0.009	0.015	37.826	0.010	0.010	0.000	0.000	0.000	0.000
328	A	336	ILE	0	0.054	0.027	35.562	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.045	-0.023	32.591	0.003	0.003	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.073	0.020	32.315	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	339	THR	0	-0.032	0.002	31.038	0.014	0.014	0.000	0.000	0.000	0.000
332	A	340	ILE	0	-0.035	-0.025	24.413	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.009	-0.002	25.769	0.022	0.022	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.896	-0.954	26.540	-0.179	-0.179	0.000	0.000	0.000	0.000
335	A	343	GLU	-1	-0.798	-0.898	24.636	-0.280	-0.280	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.772	-0.886	21.363	-0.496	-0.496	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.007	0.024	22.721	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	346	PHE	0	0.013	0.004	18.901	0.013	0.013	0.000	0.000	0.000	0.000
339	A	347	LEU	0	0.000	-0.003	17.180	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.025	-0.019	19.205	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.826	-0.874	21.044	-0.197	-0.197	0.000	0.000	0.000	0.000
342	A	350	TYR	0	-0.010	0.005	15.461	0.005	0.005	0.000	0.000	0.000	0.000
343	A	351	VAL	0	-0.025	0.003	16.758	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.063	0.031	17.756	0.059	0.059	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.014	-0.027	19.241	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	354	TRP	0	-0.017	-0.023	18.069	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	355	THR	0	-0.024	0.017	14.853	-0.042	-0.042	0.000	0.000	0.000	0.000
348	A	356	GLN	0	-0.003	-0.014	14.555	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	357	PHE	0	-0.013	-0.011	15.544	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.008	-0.015	17.643	0.026	0.026	0.000	0.000	0.000	0.000
351	A	359	CYS	0	-0.024	0.000	20.051	0.002	0.002	0.000	0.000	0.000	0.000
352	A	360	VAL	0	0.006	-0.002	21.242	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.885	-0.939	24.099	-0.282	-0.282	0.000	0.000	0.000	0.000

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