FMO DATABASE

FMODB ID: VRM71

Calculation Name: 2WRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P02924

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	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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3983113.643585
FMO2-HF: Nuclear repulsion	3869486.274758
FMO2-HF: Total energy	-113627.368828
FMO2-MP2: Total energy	-113958.242484

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:GLU)

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

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.
40.435	41.797	-0.014	-0.664	-0.684	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.968 / q_NPA : -1.000

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	LEU	0	0.014	0.021	3.819	-3.552	-2.190	-0.014	-0.664	-0.684	0.001
4	A	4	LYS	1	0.941	0.982	6.313	-29.854	-29.854	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.002	-0.014	9.094	-0.645	-0.645	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.023	0.009	12.666	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.003	-0.002	15.764	-0.302	-0.302	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.031	-0.015	18.924	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.070	0.036	21.920	-0.279	-0.279	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.002	0.018	25.489	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.012	-0.011	28.599	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.013	0.008	26.664	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.901	-0.943	28.535	9.772	9.772	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.922	-0.945	31.697	8.420	8.420	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.044	0.012	30.771	0.405	0.405	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.045	0.016	30.315	0.340	0.340	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.023	0.006	27.696	0.353	0.353	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.045	-0.038	26.165	0.822	0.822	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.042	-0.012	25.602	0.460	0.460	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.040	-0.043	24.655	0.596	0.596	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.019	-0.018	21.625	0.507	0.507	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.949	0.991	20.804	-10.730	-10.730	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.014	-0.033	21.313	0.567	0.567	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.056	0.051	18.688	0.285	0.285	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.873	-0.945	16.700	17.301	17.301	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.812	0.906	16.667	-11.851	-11.851	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.069	0.040	17.793	0.295	0.295	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.026	0.011	13.760	0.575	0.575	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.883	0.929	13.154	-15.187	-15.187	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.868	-0.903	14.382	16.429	16.429	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.055	-0.028	14.004	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.035	0.004	10.196	0.991	0.991	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.066	-0.036	8.824	1.725	1.725	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.891	-0.947	8.488	26.480	26.480	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.045	0.015	10.638	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.028	-0.017	11.032	-0.189	-0.189	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.887	0.957	15.062	-16.914	-16.914	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.009	-0.003	17.132	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.012	0.010	20.982	-0.220	-0.220	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.046	-0.033	23.347	0.106	0.106	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.037	0.012	26.150	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.824	-0.911	29.188	9.151	9.151	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	-0.003	28.711	0.344	0.344	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.946	-0.963	27.954	9.465	9.465	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.959	0.966	25.818	-9.681	-9.681	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.015	-0.016	24.100	0.529	0.529	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.030	23.045	0.498	0.498	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.036	0.016	22.232	0.413	0.413	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.019	0.012	19.930	0.582	0.582	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.001	0.003	18.070	0.765	0.765	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.763	-0.853	17.184	13.035	13.035	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.049	-0.024	16.671	0.883	0.883	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	-0.011	13.955	1.024	1.024	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.033	0.014	12.416	1.265	1.265	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.050	-0.015	12.027	1.019	1.019	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.068	-0.035	10.760	0.934	0.934	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.018	0.003	7.844	2.018	2.018	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.056	-0.024	8.099	1.606	1.606	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.977	0.979	6.208	-29.957	-29.957	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.044	0.006	11.310	-0.959	-0.959	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.046	-0.025	14.520	0.548	0.548	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.039	0.035	17.224	-0.470	-0.470	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.041	-0.025	20.514	0.108	0.108	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.067	0.055	23.359	-0.277	-0.277	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.042	-0.045	26.903	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.046	0.026	27.982	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.812	-0.927	30.861	8.001	8.001	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.051	0.041	31.505	0.239	0.239	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.853	0.929	32.356	-7.749	-7.749	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	0.011	28.898	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.036	0.019	28.588	0.272	0.272	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.001	-0.023	27.863	0.285	0.285	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.013	0.006	27.983	0.185	0.185	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.013	0.017	23.203	0.317	0.317	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.000	-0.002	23.296	0.429	0.429	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.036	-0.025	23.586	0.336	0.336	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.848	0.923	20.894	-11.590	-11.590	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.054	0.019	19.120	0.395	0.395	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.950	0.980	18.703	-10.722	-10.722	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.055	-0.020	19.920	0.233	0.233	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.089	-0.069	15.738	0.178	0.178	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.977	-0.972	14.827	17.090	17.090	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.067	-0.013	13.663	1.055	1.055	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.910	0.964	15.587	-16.085	-16.085	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.010	0.005	17.628	0.245	0.245	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.017	0.004	20.168	-0.341	-0.341	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.019	0.000	22.566	0.180	0.180	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.020	-0.006	25.037	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.789	-0.867	26.926	9.997	9.997	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.058	-0.043	29.820	-0.519	-0.519	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.014	-0.007	30.044	0.101	0.101	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.034	0.015	25.210	-0.189	-0.189	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.005	31.230	-0.197	-0.197	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.041	0.013	33.499	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.031	0.000	35.195	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.886	0.934	37.595	-7.334	-7.334	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.044	0.027	38.499	-0.172	-0.172	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.867	0.944	38.320	-7.054	-7.054	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.079	0.036	35.470	0.139	0.139	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.078	-0.030	29.371	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.893	-0.950	31.416	8.576	8.576	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.067	-0.046	28.304	0.085	0.085	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.022	0.002	24.710	0.301	0.301	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.014	0.024	23.476	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.019	-0.007	25.956	0.199	0.199	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.013	-0.014	24.636	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.024	-0.002	27.907	0.074	0.074	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.768	-0.879	30.987	8.648	8.648	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.034	-0.011	34.303	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.001	-0.014	36.856	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.023	-0.003	39.725	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.901	0.956	38.805	-7.449	-7.449	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.039	0.031	38.395	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.028	0.009	41.176	-0.128	-0.128	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.902	-0.963	44.160	6.728	6.728	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.813	0.908	40.659	-7.459	-7.459	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.021	-0.001	44.722	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.011	0.008	46.818	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.022	-0.030	45.965	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.840	-0.924	46.014	6.603	6.603	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.046	-0.012	49.408	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.056	0.020	52.333	-0.126	-0.126	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.929	0.975	48.507	-6.509	-6.509	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.790	-0.890	52.787	5.726	5.726	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.001	0.000	54.535	-0.111	-0.111	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.030	-0.022	56.909	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.819	0.926	52.944	-5.960	-5.960	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.770	0.882	55.581	-5.604	-5.604	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.002	0.018	60.507	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.075	-0.038	58.900	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.823	-0.903	63.851	4.628	4.628	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.045	0.009	62.114	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.906	0.948	64.640	-4.497	-4.497	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.866	-0.920	67.443	4.540	4.540	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.017	-0.021	62.149	0.046	0.046	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.016	-0.006	61.725	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.010	0.009	55.332	0.069	0.069	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.004	0.023	56.774	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.020	-0.018	53.337	0.107	0.107	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.016	0.013	52.373	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.061	-0.038	50.738	0.141	0.141	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.127	0.057	47.517	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.010	-0.009	47.519	0.242	0.242	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.904	-0.950	47.490	6.251	6.251	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.002	0.007	42.781	0.173	0.173	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.850	-0.975	40.988	7.025	7.025	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.011	-0.012	39.105	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.072	0.036	41.392	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.849	0.966	43.572	-6.784	-6.784	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.925	0.960	40.699	-7.268	-7.268	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.891	0.951	38.549	-7.607	-7.607	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.006	-0.001	44.666	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.048	-0.021	47.677	-0.148	-0.148	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.042	0.026	45.957	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.020	-0.012	47.010	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.017	-0.030	48.864	-0.148	-0.148	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.930	-0.956	49.374	5.993	5.993	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.004	-0.002	48.419	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.028	-0.009	50.516	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.910	0.955	53.720	-5.755	-5.755	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.036	-0.010	52.149	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.054	-0.019	53.292	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.002	0.003	55.019	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.055	-0.014	57.511	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.038	0.017	59.207	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.824	-0.913	59.662	5.015	5.015	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.885	0.921	60.646	-4.742	-4.742	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.093	-0.057	62.699	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.011	0.001	56.259	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.022	-0.017	59.573	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.024	0.000	55.096	0.131	0.131	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.031	-0.013	56.396	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.029	-0.001	54.270	0.098	0.098	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.013	-0.002	50.777	-0.149	-0.149	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.911	0.939	52.640	-5.285	-5.285	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.006	-0.022	49.840	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.906	-0.960	45.522	6.387	6.387	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.822	-0.865	47.721	6.159	6.159	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.013	-0.002	49.064	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.010	-0.025	51.632	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.085	0.064	52.946	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.019	0.010	51.750	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.046	-0.010	53.799	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.909	-0.955	56.791	5.196	5.196	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.053	-0.029	56.004	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.052	0.002	57.090	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.023	-0.001	58.826	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.093	-0.035	61.020	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.033	-0.006	59.296	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.036	-0.020	61.678	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.027	-0.003	64.565	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.090	-0.033	65.809	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.817	0.904	64.667	-4.805	-4.805	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.054	0.034	67.192	0.047	0.047	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.867	-0.935	68.474	4.572	4.572	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.050	-0.005	63.628	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.914	0.950	66.983	-4.535	-4.535	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.792	0.903	62.382	-4.850	-4.850	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.045	0.027	59.414	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.001	-0.002	55.377	0.066	0.066	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.017	-0.010	53.019	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.011	-0.005	50.026	0.114	0.114	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.044	0.004	49.495	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	204	MET	0	0.000	0.008	41.820	0.086	0.086	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.066	0.047	43.168	0.060	0.060	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.675	-0.835	44.117	6.898	6.898	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.025	0.014	45.699	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.031	-0.024	47.442	-0.180	-0.180	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.001	-0.001	49.064	-0.159	-0.159	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.025	0.008	48.246	-0.160	-0.160	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.007	0.015	51.829	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.046	0.008	53.631	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.042	-0.018	53.673	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.705	0.820	53.231	-5.823	-5.823	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.026	0.018	57.514	-0.099	-0.099	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.072	-0.053	59.259	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.783	-0.865	57.985	5.381	5.381	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.027	-0.004	61.950	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.056	-0.024	64.026	-0.155	-0.155	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.028	-0.005	65.595	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.022	-0.010	62.927	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.932	0.963	63.225	-4.669	-4.669	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.081	0.030	58.547	0.025	0.025	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.001	-0.005	59.272	0.067	0.067	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.904	-0.949	61.228	4.902	4.902	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.001	0.007	56.867	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.027	-0.003	53.209	0.064	0.064	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.050	0.032	52.558	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.031	-0.013	46.361	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.025	0.018	46.022	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.041	-0.020	40.735	0.061	0.061	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.035	-0.058	37.268	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.015	0.011	38.977	0.135	0.135	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.039	-0.004	39.488	0.032	0.032	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.881	-0.948	41.392	6.781	6.781	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.022	-0.007	43.073	-0.127	-0.127	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.066	0.037	41.277	-0.151	-0.151	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.038	0.026	44.477	-0.108	-0.108	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.753	-0.855	47.243	5.813	5.813	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.021	-0.016	45.684	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.035	-0.040	46.747	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.819	0.938	49.267	-5.975	-5.975	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.008	0.023	52.902	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.015	-0.009	55.824	0.050	0.050	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.004	0.000	55.223	0.100	0.100	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.028	-0.040	53.767	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.045	0.012	55.727	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.029	-0.010	46.578	0.025	0.025	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.008	-0.004	50.058	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.044	0.003	47.637	0.046	0.046	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.099	-0.062	43.336	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.009	0.024	41.321	0.077	0.077	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.009	37.428	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.006	0.008	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.013	0.010	32.045	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.015	0.013	29.273	0.293	0.293	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.840	-0.948	26.924	10.643	10.643	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.007	0.002	25.868	0.541	0.541	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.052	-0.036	26.063	0.225	0.225	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.019	0.018	23.712	0.305	0.305	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.071	-0.051	20.053	0.547	0.547	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.952	0.981	21.095	-11.301	-11.301	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.018	-0.032	22.045	0.454	0.454	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.013	-0.002	17.617	0.546	0.546	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.922	-0.957	17.190	14.336	14.336	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.051	-0.024	18.052	0.389	0.389	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.009	0.012	15.672	0.124	0.124	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.007	0.000	10.320	0.056	0.056	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.016	-0.016	14.099	1.285	1.285	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.012	0.017	16.541	0.109	0.109	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.040	-0.030	11.036	0.189	0.189	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.041	-0.021	10.921	0.835	0.835	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.883	0.938	11.949	-17.548	-17.548	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.937	-0.948	15.140	14.786	14.786	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.051	-0.026	17.334	-0.848	-0.848	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.986	-0.991	20.117	11.544	11.544	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.016	-0.003	21.167	-0.349	-0.349	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.005	0.007	23.919	-0.282	-0.282	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.968	0.963	27.180	-8.808	-8.808	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.026	-0.006	29.418	0.018	0.018	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.019	-0.010	26.506	0.061	0.061	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.935	-0.978	29.268	8.511	8.511	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.008	-0.006	28.438	0.231	0.231	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.033	-0.032	31.477	-0.158	-0.158	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.899	-0.932	32.886	8.734	8.734	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.030	0.008	34.732	0.028	0.028	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.081	0.063	37.437	-0.204	-0.204	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.067	-0.033	39.340	-0.067	-0.067	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.040	0.036	40.824	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.017	-0.010	43.653	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.880	0.906	46.772	-5.897	-5.897	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.995	-1.002	48.520	6.270	6.270	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.097	0.062	44.107	0.063	0.063	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.004	43.032	0.143	0.143	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.857	0.930	42.197	-6.761	-6.761	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.942	-0.975	41.157	7.252	7.252	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.879	-0.929	38.996	8.026	8.026	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.135	-0.050	37.721	0.227	0.227	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-1.015	-1.004	33.806	8.691	8.691	0.000	0.000	0.000	0.000

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