FMO DATABASE

FMODB ID: R8YJ8

Calculation Name: 2XMZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XMZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-22

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3957691.417038
FMO2-HF: Nuclear repulsion	3850432.627067
FMO2-HF: Total energy	-107258.789971
FMO2-MP2: Total energy	-107573.761503

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.
-8.657	-2.543	1.391	-3.446	-4.059	-0.008

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 : 0.019 / q_NPA : 0.001

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	HIS	0	0.015	0.012	2.600	-6.244	-0.922	1.381	-3.284	-3.420	-0.007
4	A	4	TYR	0	-0.025	-0.012	4.236	1.274	1.556	-0.001	-0.022	-0.258	0.000
5	A	5	LYS	1	0.825	0.906	6.430	1.491	1.491	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.000	-0.003	9.172	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.037	-0.028	11.503	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.881	-0.956	14.921	0.501	0.501	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.024	-0.012	17.196	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.049	-0.029	20.679	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.047	-0.017	23.527	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.910	-0.957	23.466	0.343	0.343	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.008	0.005	21.793	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.012	-0.018	21.975	0.071	0.071	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.022	0.026	21.553	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.030	0.013	14.962	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.032	-0.003	17.971	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.014	-0.002	12.579	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.012	-0.004	14.536	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.006	12.663	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.022	0.049	13.021	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.013	-0.014	16.579	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.006	-0.014	17.793	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.042	-0.016	18.666	0.039	0.039	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.023	-0.007	17.628	0.049	0.049	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.716	-0.840	13.074	-0.942	-0.942	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.019	-0.045	11.465	0.191	0.191	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.779	0.856	14.061	0.858	0.858	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.037	0.009	16.654	0.102	0.102	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.017	-0.043	15.975	0.054	0.054	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.007	-0.002	18.497	0.071	0.071	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.004	0.002	19.397	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.746	0.851	21.097	0.185	0.185	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.000	0.005	16.652	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.892	-0.949	19.977	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.813	0.910	22.557	0.103	0.103	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.026	-0.021	21.100	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.088	0.026	18.791	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.901	-0.924	21.616	0.078	0.078	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.096	-0.057	24.598	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.062	-0.034	21.216	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.076	0.065	16.762	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.023	-0.004	15.687	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.002	0.010	10.151	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.018	0.002	11.229	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.009	-0.015	7.499	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.743	-0.842	8.290	-1.211	-1.211	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.023	-0.023	8.524	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.045	0.020	9.870	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.030	-0.027	10.505	0.280	0.280	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.040	-0.037	11.650	0.246	0.246	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.054	0.018	10.814	-0.269	-0.269	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.899	-0.937	7.403	-1.583	-1.583	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.760	-0.843	6.512	-3.692	-3.692	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.091	-0.053	3.686	-0.556	-0.046	0.011	-0.140	-0.381	-0.001
56	A	56	SER	0	0.007	-0.017	6.498	0.261	0.261	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.031	0.026	7.931	0.131	0.131	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.007	-0.012	10.551	0.064	0.064	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.942	-0.961	13.680	-0.547	-0.547	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.932	-0.961	10.812	-0.564	-0.564	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.039	-0.015	14.464	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.041	-0.030	11.859	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.051	0.022	14.700	0.023	0.023	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.051	-0.014	15.798	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.931	-0.928	16.366	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.009	0.001	8.446	0.101	0.101	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.010	-0.006	11.752	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.021	-0.026	11.917	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.005	0.014	10.954	0.106	0.106	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.051	-0.024	6.776	0.201	0.201	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.020	-0.004	8.181	0.111	0.111	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.729	-0.823	10.573	0.244	0.244	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.921	0.968	7.602	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.042	-0.008	5.949	0.445	0.445	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.040	-0.001	8.410	0.159	0.159	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.819	-0.889	11.904	0.820	0.820	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.845	0.927	7.105	-2.254	-2.254	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.006	-0.014	9.998	0.050	0.050	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.832	0.909	15.145	-0.767	-0.767	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.931	-0.956	17.406	0.422	0.422	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.809	0.924	17.249	-0.406	-0.406	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.022	0.011	20.130	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.007	0.006	16.016	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.008	0.005	19.052	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.013	0.003	15.176	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.012	0.001	17.710	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.014	-0.002	17.507	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.031	0.028	19.163	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.006	-0.007	20.223	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.089	-0.002	15.727	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.123	0.055	16.906	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.007	0.002	17.736	0.031	0.031	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.748	0.864	20.566	0.386	0.386	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.022	0.011	14.340	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.032	0.023	17.810	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.002	-0.007	18.756	0.043	0.043	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.003	-0.009	18.504	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.016	-0.035	14.459	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.002	0.006	18.491	0.039	0.039	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.087	-0.039	21.484	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.098	-0.058	20.277	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.004	0.002	17.526	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.797	0.865	16.296	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.015	0.012	14.409	0.043	0.043	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.007	-0.007	17.601	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.007	0.005	18.019	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.021	-0.019	20.523	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.025	0.003	22.364	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.040	-0.015	21.247	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.001	0.003	22.002	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.021	-0.001	22.038	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.714	-0.834	23.427	-0.208	-0.208	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.019	-0.031	24.366	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.017	-0.027	22.816	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.039	-0.024	25.191	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.051	0.017	25.186	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.059	0.027	26.797	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.060	-0.032	27.440	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.956	0.984	30.760	0.086	0.086	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.873	-0.940	33.483	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.809	-0.900	32.845	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.029	0.012	34.468	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.009	-0.022	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.061	-0.042	30.042	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.005	-0.006	30.672	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.847	-0.911	32.458	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.784	0.870	25.299	0.267	0.267	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.865	0.935	27.397	0.169	0.169	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.003	0.012	28.622	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.005	0.012	29.778	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.789	-0.887	25.056	-0.322	-0.322	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.787	-0.877	25.872	-0.322	-0.322	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.002	-0.010	27.369	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.888	0.935	26.202	0.276	0.276	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.023	0.015	23.461	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.840	0.923	24.741	0.248	0.248	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.013	0.002	27.442	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.049	-0.008	22.096	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.854	-0.939	22.334	-0.478	-0.478	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.085	-0.027	24.551	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.022	-0.012	27.964	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.022	0.023	24.814	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.026	-0.022	21.160	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.853	-0.928	24.218	-0.295	-0.295	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.005	-0.003	27.193	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.033	0.020	24.437	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.002	-0.003	24.337	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.076	0.051	27.176	0.013	0.013	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.856	-0.903	30.703	-0.215	-0.215	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.051	-0.036	24.959	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.877	-0.956	28.796	-0.273	-0.273	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.816	0.896	30.576	0.234	0.234	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.067	-0.012	29.099	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.064	0.017	33.031	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.078	-0.025	28.108	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.020	-0.030	25.852	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.045	0.034	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.033	32.313	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.025	-0.010	26.845	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.048	-0.009	32.373	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.912	-0.951	35.257	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.085	-0.018	29.785	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.052	0.035	32.397	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.049	0.019	32.396	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.881	-0.958	30.107	-0.174	-0.174	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.033	0.022	27.826	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.049	-0.030	27.578	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.000	0.001	26.561	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.048	-0.028	23.959	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.015	-0.002	23.273	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.835	0.889	23.681	0.252	0.252	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.026	0.008	19.946	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.000	-0.003	19.002	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.900	0.966	19.392	0.267	0.267	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.004	-0.008	21.112	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.064	-0.010	17.461	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.008	-0.005	15.541	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.041	0.017	15.449	0.099	0.099	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.026	0.005	17.371	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.119	0.041	14.724	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.824	0.942	9.610	2.022	2.022	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.002	0.016	15.719	0.047	0.047	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.017	0.007	18.569	0.043	0.043	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.803	0.898	14.731	0.730	0.730	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.023	0.004	15.952	0.034	0.034	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.091	-0.033	17.407	0.061	0.061	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.821	0.887	21.066	0.422	0.422	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.790	-0.872	17.082	-0.506	-0.506	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.031	-0.035	13.999	0.076	0.076	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.086	0.061	19.435	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.064	-0.062	22.304	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.011	0.008	24.902	0.020	0.020	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.000	-0.005	22.559	0.047	0.047	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.098	0.000	22.517	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.039	0.024	23.329	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.062	0.028	26.202	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.023	0.007	23.013	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.041	-0.029	27.750	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.028	-0.013	31.032	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.931	0.954	27.048	0.054	0.054	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.022	0.030	27.608	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.901	0.955	29.658	0.039	0.039	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.878	-0.939	28.424	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.002	0.012	25.287	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.884	0.919	27.748	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.004	0.032	24.173	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.067	0.044	27.360	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.039	-0.028	26.176	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.006	0.012	26.703	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.030	-0.034	26.839	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.032	0.024	26.454	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.016	-0.019	28.660	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.077	0.053	31.016	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.867	-0.941	32.736	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.015	0.006	35.501	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.770	-0.870	30.699	-0.183	-0.183	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.836	-0.916	34.266	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.939	0.962	31.506	0.185	0.185	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.045	-0.043	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.055	0.045	31.981	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.085	-0.045	34.568	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.063	-0.036	29.886	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.055	0.029	31.110	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.981	0.986	32.100	0.084	0.084	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.889	0.954	34.455	0.106	0.106	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.000	-0.005	27.633	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.023	0.017	32.010	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.039	-0.019	33.490	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.073	-0.028	33.117	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.009	0.004	27.705	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.029	-0.010	31.427	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.033	-0.012	31.314	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.004	0.001	30.976	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.835	0.904	31.314	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.041	-0.016	31.484	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.940	0.965	32.230	0.044	0.044	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.020	-0.011	32.569	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.018	0.014	31.047	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.006	-0.020	34.304	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.032	-0.022	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.020	0.026	31.879	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.006	-0.009	32.517	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.770	0.871	25.586	0.232	0.232	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.038	-0.033	24.112	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.106	0.060	26.780	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.782	0.860	21.275	0.291	0.291	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.045	-0.036	24.275	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.816	-0.877	26.731	-0.167	-0.167	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.820	-0.912	29.947	-0.089	-0.089	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.037	-0.029	27.166	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.786	-0.899	28.229	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.847	-0.896	30.716	-0.054	-0.054	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.053	-0.032	22.713	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.735	-0.859	25.286	-0.102	-0.102	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.031	-0.026	27.532	0.018	0.018	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.060	-0.038	29.729	0.014	0.014	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.048	-0.011	23.525	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.030	0.015	26.190	0.017	0.017	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.011	0.014	28.120	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.018	-0.009	25.446	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.014	-0.007	23.232	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.893	0.946	27.346	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.956	-0.975	30.563	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.826	-0.907	28.062	0.026	0.026	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.080	-0.011	28.348	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.076	-0.037	29.406	0.011	0.011	0.000	0.000	0.000	0.000

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