FMO DATABASE

FMODB ID: K9193

Calculation Name: 4HUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-09-20

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3487141.912059
FMO2-HF: Nuclear repulsion	3381791.176274
FMO2-HF: Total energy	-105350.735785
FMO2-MP2: Total energy	-105659.66136

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(B:3:GLU)

Summations of interaction energy for fragment #1(B:3: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.
138.072	143.975	21.432	-11.853	-15.483	0.06

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.966

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	B	5	ILE	0	-0.008	0.004	2.945	5.159	8.782	0.281	-1.557	-2.347	-0.002
4	B	6	ILE	0	-0.004	0.013	5.025	-3.966	-3.972	-0.001	-0.004	0.012	0.000
5	B	7	SER	0	-0.034	-0.029	8.644	0.755	0.755	0.000	0.000	0.000	0.000
6	B	8	VAL	0	-0.018	-0.010	11.293	-1.213	-1.213	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.897	-0.943	13.219	18.077	18.077	0.000	0.000	0.000	0.000
8	B	10	HIS	0	-0.015	0.001	15.253	-1.036	-1.036	0.000	0.000	0.000	0.000
9	B	11	LEU	0	-0.054	-0.017	18.861	-0.104	-0.104	0.000	0.000	0.000	0.000
10	B	12	THR	0	0.054	0.020	20.913	-0.117	-0.117	0.000	0.000	0.000	0.000
11	B	13	TYR	0	-0.038	-0.020	24.661	-0.058	-0.058	0.000	0.000	0.000	0.000
12	B	14	GLN	0	-0.066	-0.038	26.739	-0.376	-0.376	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.000	0.041	30.440	0.024	0.024	0.000	0.000	0.000	0.000
14	B	16	ASP	-1	-0.849	-0.983	32.247	8.920	8.920	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-1.016	-1.010	28.883	10.160	10.160	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.079	-0.023	28.421	0.588	0.588	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.004	0.003	28.385	-0.207	-0.207	0.000	0.000	0.000	0.000
18	B	20	ALA	0	-0.032	-0.012	24.117	-0.066	-0.066	0.000	0.000	0.000	0.000
19	B	21	PRO	0	-0.004	0.001	22.598	-0.173	-0.173	0.000	0.000	0.000	0.000
20	B	22	ALA	0	0.044	0.026	22.412	0.539	0.539	0.000	0.000	0.000	0.000
21	B	23	LEU	0	-0.039	-0.002	16.203	0.100	0.100	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.061	-0.044	19.752	-0.542	-0.542	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.910	-0.978	17.290	17.006	17.006	0.000	0.000	0.000	0.000
24	B	26	VAL	0	-0.004	0.007	12.885	0.534	0.534	0.000	0.000	0.000	0.000
25	B	27	SER	0	0.009	-0.010	11.337	0.786	0.786	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.003	-0.004	8.001	-0.866	-0.866	0.000	0.000	0.000	0.000
27	B	29	THR	0	-0.001	0.005	3.765	-2.426	-2.043	0.004	-0.150	-0.237	0.001
28	B	30	VAL	0	0.028	0.023	3.669	-6.143	-5.553	0.007	-0.131	-0.467	0.000
29	B	31	HIS	0	-0.030	-0.016	1.853	-22.213	-24.928	20.410	-8.422	-9.274	0.057
30	B	32	ALA	0	-0.005	-0.022	2.709	-12.122	-10.574	0.220	-0.613	-1.155	0.000
31	B	33	GLY	0	0.003	0.008	4.114	-4.234	-4.073	0.004	-0.065	-0.100	0.000
32	B	34	GLU	-1	-0.865	-0.921	6.166	33.356	33.356	0.000	0.000	0.000	0.000
33	B	35	TRP	0	0.004	0.007	7.794	-0.245	-0.245	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.037	0.020	8.451	-0.712	-0.712	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.015	0.019	10.295	-0.919	-0.919	0.000	0.000	0.000	0.000
36	B	38	ILE	0	-0.021	-0.005	10.845	0.377	0.377	0.000	0.000	0.000	0.000
37	B	39	VAL	0	-0.001	-0.006	14.815	-0.895	-0.895	0.000	0.000	0.000	0.000
38	B	40	GLY	0	0.064	0.025	18.591	0.432	0.432	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.051	0.025	21.333	-0.065	-0.065	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.004	-0.029	23.995	0.541	0.541	0.000	0.000	0.000	0.000
41	B	43	GLY	0	-0.004	0.013	25.441	-0.214	-0.214	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.033	0.045	21.783	0.244	0.244	0.000	0.000	0.000	0.000
43	B	45	GLY	0	0.028	-0.007	20.050	-0.110	-0.110	0.000	0.000	0.000	0.000
44	B	46	LYS	1	0.916	0.973	17.046	-13.080	-13.080	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.071	0.034	16.830	0.742	0.742	0.000	0.000	0.000	0.000
46	B	48	THR	0	-0.039	-0.032	18.036	0.180	0.180	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.020	-0.006	12.724	0.368	0.368	0.000	0.000	0.000	0.000
48	B	50	ALA	0	0.025	0.009	13.325	1.234	1.234	0.000	0.000	0.000	0.000
49	B	51	LYS	1	0.925	0.953	13.647	-13.106	-13.106	0.000	0.000	0.000	0.000
50	B	52	SER	0	0.022	0.016	14.281	-0.097	-0.097	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.024	0.003	8.365	0.831	0.831	0.000	0.000	0.000	0.000
52	B	54	ASP	-1	-0.838	-0.913	10.273	20.049	20.049	0.000	0.000	0.000	0.000
53	B	55	GLY	0	-0.051	-0.049	12.763	-0.384	-0.384	0.000	0.000	0.000	0.000
54	B	56	LEU	0	-0.076	-0.039	15.589	-0.926	-0.926	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.006	0.000	17.155	0.265	0.265	0.000	0.000	0.000	0.000
56	B	58	PRO	0	0.004	0.014	18.196	0.541	0.541	0.000	0.000	0.000	0.000
57	B	59	PHE	0	0.051	0.023	13.350	-0.734	-0.734	0.000	0.000	0.000	0.000
58	B	60	THR	0	-0.062	-0.075	19.068	-0.103	-0.103	0.000	0.000	0.000	0.000
59	B	61	GLN	0	-0.056	-0.005	18.893	-0.164	-0.164	0.000	0.000	0.000	0.000
60	B	62	GLY	0	0.118	0.072	15.131	0.267	0.267	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.112	-0.052	10.606	0.015	0.015	0.000	0.000	0.000	0.000
62	B	64	VAL	0	0.127	0.076	8.670	1.430	1.430	0.000	0.000	0.000	0.000
63	B	65	THR	0	-0.069	-0.015	5.541	0.137	0.137	0.000	0.000	0.000	0.000
64	B	66	VAL	0	0.116	0.038	3.876	3.451	3.622	0.000	-0.060	-0.111	0.000
65	B	67	GLY	0	0.018	0.016	3.198	-2.551	-2.012	0.006	-0.197	-0.348	0.000
66	B	68	GLY	0	-0.036	0.003	4.388	-3.746	-3.518	-0.001	-0.028	-0.199	0.000
67	B	69	ILE	0	-0.055	-0.030	6.437	-2.043	-2.043	0.000	0.000	0.000	0.000
68	B	70	THR	0	-0.006	-0.019	8.102	2.657	2.657	0.000	0.000	0.000	0.000
69	B	71	LEU	0	-0.042	-0.012	10.256	-1.543	-1.543	0.000	0.000	0.000	0.000
70	B	72	THR	0	0.016	0.021	12.068	-0.958	-0.958	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.022	-0.023	15.653	-0.082	-0.082	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.936	-0.979	18.137	12.716	12.716	0.000	0.000	0.000	0.000
73	B	75	THR	0	0.029	-0.024	13.802	0.474	0.474	0.000	0.000	0.000	0.000
74	B	76	VAL	0	0.031	0.028	12.998	0.892	0.892	0.000	0.000	0.000	0.000
75	B	77	TRP	0	0.006	0.002	12.996	0.708	0.708	0.000	0.000	0.000	0.000
76	B	78	GLN	0	0.031	0.010	11.731	0.601	0.601	0.000	0.000	0.000	0.000
77	B	79	VAL	0	0.003	0.014	8.238	1.063	1.063	0.000	0.000	0.000	0.000
78	B	80	ARG	1	0.862	0.924	9.068	-14.605	-14.605	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.998	-0.975	11.423	16.972	16.972	0.000	0.000	0.000	0.000
80	B	82	GLN	0	-0.049	-0.035	5.767	1.573	1.573	0.000	0.000	0.000	0.000
81	B	83	ILE	0	-0.001	-0.002	6.906	2.425	2.425	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.012	0.027	9.122	-1.657	-1.657	0.000	0.000	0.000	0.000
83	B	85	MET	0	-0.008	-0.009	12.086	0.855	0.855	0.000	0.000	0.000	0.000
84	B	86	ILE	0	-0.014	0.005	14.348	-0.974	-0.974	0.000	0.000	0.000	0.000
85	B	87	PHE	0	-0.026	-0.021	17.482	0.321	0.321	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.017	0.016	19.864	-0.471	-0.471	0.000	0.000	0.000	0.000
87	B	89	ASN	0	-0.055	-0.051	22.655	-0.340	-0.340	0.000	0.000	0.000	0.000
88	B	90	PRO	0	0.016	0.000	25.153	0.066	0.066	0.000	0.000	0.000	0.000
89	B	91	ASP	-1	-0.950	-0.968	26.123	8.967	8.967	0.000	0.000	0.000	0.000
90	B	92	ASN	0	-0.043	-0.016	26.526	-0.437	-0.437	0.000	0.000	0.000	0.000
91	B	93	GLN	0	-0.033	-0.024	20.673	0.443	0.443	0.000	0.000	0.000	0.000
92	B	94	PHE	0	0.052	0.026	23.710	0.159	0.159	0.000	0.000	0.000	0.000
93	B	95	VAL	0	-0.002	0.009	25.191	0.052	0.052	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.110	0.058	27.255	0.167	0.167	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.070	-0.039	29.866	-0.082	-0.082	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.012	-0.005	31.888	-0.096	-0.096	0.000	0.000	0.000	0.000
97	B	99	VAL	0	0.011	0.012	27.477	0.267	0.267	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.946	-0.981	27.469	9.140	9.140	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.913	-0.967	27.133	9.188	9.188	0.000	0.000	0.000	0.000
100	B	102	ASP	-1	-0.883	-0.935	24.556	11.378	11.378	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.077	-0.043	22.334	0.419	0.419	0.000	0.000	0.000	0.000
102	B	104	ALA	0	-0.020	-0.025	22.462	0.471	0.471	0.000	0.000	0.000	0.000
103	B	105	PHE	0	0.052	0.041	21.727	0.097	0.097	0.000	0.000	0.000	0.000
104	B	106	GLY	0	0.049	0.014	19.672	0.107	0.107	0.000	0.000	0.000	0.000
105	B	107	LEU	0	-0.081	-0.049	19.466	0.250	0.250	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.901	-0.969	21.524	9.848	9.848	0.000	0.000	0.000	0.000
107	B	109	ASN	0	-0.040	-0.011	20.368	0.191	0.191	0.000	0.000	0.000	0.000
108	B	110	ARG	1	0.911	0.950	16.084	-14.483	-14.483	0.000	0.000	0.000	0.000
109	B	111	GLN	0	-0.067	-0.046	20.568	-0.096	-0.096	0.000	0.000	0.000	0.000
110	B	112	ILE	0	-0.022	0.027	20.379	-0.125	-0.125	0.000	0.000	0.000	0.000
111	B	113	SER	0	-0.036	-0.030	24.036	-0.435	-0.435	0.000	0.000	0.000	0.000
112	B	114	ARG	0	0.032	0.017	27.696	0.058	0.058	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.898	-0.969	29.290	9.074	9.074	0.000	0.000	0.000	0.000
114	B	116	GLU	-1	-0.931	-0.961	24.779	10.422	10.422	0.000	0.000	0.000	0.000
115	B	117	MET	0	-0.009	0.000	24.623	0.294	0.294	0.000	0.000	0.000	0.000
116	B	118	VAL	0	0.011	0.021	25.955	0.145	0.145	0.000	0.000	0.000	0.000
117	B	119	PRO	0	-0.023	-0.003	26.338	0.033	0.033	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.922	0.965	19.696	-12.534	-12.534	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.072	0.035	23.235	0.353	0.353	0.000	0.000	0.000	0.000
120	B	122	GLN	0	-0.018	-0.009	24.835	0.051	0.051	0.000	0.000	0.000	0.000
121	B	123	ALA	0	-0.052	-0.040	23.540	0.003	0.003	0.000	0.000	0.000	0.000
122	B	124	ALA	0	0.024	0.029	21.245	0.408	0.408	0.000	0.000	0.000	0.000
123	B	125	LEU	0	0.029	0.001	22.393	0.189	0.189	0.000	0.000	0.000	0.000
124	B	126	ALA	0	-0.049	-0.021	25.128	-0.168	-0.168	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.031	-0.002	18.694	0.314	0.314	0.000	0.000	0.000	0.000
126	B	128	VAL	0	0.007	0.018	20.870	0.045	0.045	0.000	0.000	0.000	0.000
127	B	129	GLY	0	0.011	0.008	23.327	-0.326	-0.326	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.072	-0.055	25.935	-0.375	-0.375	0.000	0.000	0.000	0.000
129	B	131	THR	0	0.046	0.028	28.322	-0.180	-0.180	0.000	0.000	0.000	0.000
130	B	132	SER	0	-0.033	-0.022	30.175	-0.146	-0.146	0.000	0.000	0.000	0.000
131	B	133	PHE	0	-0.044	-0.035	30.680	-0.309	-0.309	0.000	0.000	0.000	0.000
132	B	134	ALA	0	0.044	0.025	30.522	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	135	GLN	0	-0.002	0.000	31.536	0.010	0.010	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.843	0.934	33.751	-8.324	-8.324	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.820	-0.902	32.976	7.926	7.926	0.000	0.000	0.000	0.000
136	B	138	PRO	0	0.046	0.047	30.257	-0.064	-0.064	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.032	-0.037	31.978	0.131	0.131	0.000	0.000	0.000	0.000
138	B	140	SER	0	-0.109	-0.050	34.802	-0.149	-0.149	0.000	0.000	0.000	0.000
139	B	141	LEU	0	-0.042	-0.024	30.488	-0.111	-0.111	0.000	0.000	0.000	0.000
140	B	142	SER	0	0.026	-0.002	30.957	0.208	0.208	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.065	0.028	29.064	-0.125	-0.125	0.000	0.000	0.000	0.000
142	B	144	GLY	0	0.052	0.017	26.616	0.382	0.382	0.000	0.000	0.000	0.000
143	B	145	GLN	0	-0.034	-0.018	26.261	0.154	0.154	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.926	0.970	26.515	-9.172	-9.172	0.000	0.000	0.000	0.000
145	B	147	GLN	0	0.074	0.036	21.615	0.087	0.087	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.867	0.937	21.878	-10.306	-10.306	0.000	0.000	0.000	0.000
147	B	149	VAL	0	0.002	0.000	22.399	0.280	0.280	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.090	0.063	20.463	0.119	0.119	0.000	0.000	0.000	0.000
149	B	151	LEU	0	-0.033	-0.027	16.093	0.521	0.521	0.000	0.000	0.000	0.000
150	B	152	ALA	0	-0.011	-0.010	18.049	0.531	0.531	0.000	0.000	0.000	0.000
151	B	153	GLY	0	0.054	0.023	19.743	0.140	0.140	0.000	0.000	0.000	0.000
152	B	154	ILE	0	-0.044	-0.013	13.847	0.348	0.348	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.015	-0.011	14.873	0.803	0.803	0.000	0.000	0.000	0.000
154	B	156	ALA	0	-0.035	-0.003	16.486	0.161	0.161	0.000	0.000	0.000	0.000
155	B	157	ILE	0	-0.072	-0.042	13.748	-0.290	-0.290	0.000	0.000	0.000	0.000
156	B	158	ALA	0	-0.050	-0.009	13.767	0.659	0.659	0.000	0.000	0.000	0.000
157	B	159	PRO	0	-0.003	0.021	9.245	0.609	0.609	0.000	0.000	0.000	0.000
158	B	160	LYS	1	0.905	0.949	3.785	-35.131	-34.886	0.000	-0.053	-0.192	0.000
159	B	161	ILE	0	-0.019	-0.019	2.593	1.234	2.188	0.503	-0.554	-0.903	0.004
160	B	162	LEU	0	-0.027	-0.006	6.907	-2.500	-2.500	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.019	-0.003	9.248	0.785	0.785	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.050	-0.040	11.883	-1.401	-1.401	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.863	-0.940	15.157	15.182	15.182	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.871	-0.947	17.189	12.019	12.019	0.000	0.000	0.000	0.000
165	B	167	ALA	0	0.003	-0.002	19.290	-0.733	-0.733	0.000	0.000	0.000	0.000
166	B	168	THR	0	-0.009	-0.024	21.001	-0.722	-0.722	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.050	-0.014	23.026	-0.762	-0.762	0.000	0.000	0.000	0.000
168	B	170	MET	0	-0.007	0.014	24.889	-0.441	-0.441	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.058	-0.003	24.625	-0.362	-0.362	0.000	0.000	0.000	0.000
170	B	172	ASP	-1	-0.854	-0.942	28.422	9.234	9.234	0.000	0.000	0.000	0.000
171	B	173	PRO	0	-0.012	-0.020	29.282	0.326	0.326	0.000	0.000	0.000	0.000
172	B	174	GLN	0	0.041	0.030	28.779	0.219	0.219	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.013	0.007	28.003	0.282	0.282	0.000	0.000	0.000	0.000
174	B	176	ARG	1	0.955	0.970	24.620	-10.274	-10.274	0.000	0.000	0.000	0.000
175	B	177	ILE	0	-0.029	-0.013	24.201	0.449	0.449	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.952	-0.989	24.802	10.354	10.354	0.000	0.000	0.000	0.000
177	B	179	MET	0	0.013	0.016	19.166	0.173	0.173	0.000	0.000	0.000	0.000
178	B	180	LEU	0	0.054	0.012	19.469	0.505	0.505	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.026	-0.014	19.702	0.685	0.685	0.000	0.000	0.000	0.000
180	B	182	ILE	0	0.013	-0.001	19.790	0.258	0.258	0.000	0.000	0.000	0.000
181	B	183	VAL	0	0.037	0.034	14.934	0.446	0.446	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.897	0.955	15.837	-13.237	-13.237	0.000	0.000	0.000	0.000
183	B	185	GLN	0	-0.049	-0.027	17.085	0.378	0.378	0.000	0.000	0.000	0.000
184	B	186	LEU	0	0.031	0.015	14.949	0.126	0.126	0.000	0.000	0.000	0.000
185	B	187	ARG	1	0.888	0.947	10.725	-22.883	-22.883	0.000	0.000	0.000	0.000
186	B	188	GLN	0	-0.068	-0.036	13.844	0.123	0.123	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.031	-0.007	16.107	-0.027	-0.027	0.000	0.000	0.000	0.000
188	B	190	GLN	0	-0.024	-0.016	12.568	-0.578	-0.578	0.000	0.000	0.000	0.000
189	B	191	ASN	0	-0.043	0.009	8.435	-0.471	-0.471	0.000	0.000	0.000	0.000
190	B	192	LEU	0	0.019	0.016	8.049	1.907	1.907	0.000	0.000	0.000	0.000
191	B	193	THR	0	-0.007	0.004	4.124	1.991	2.173	-0.001	-0.019	-0.162	0.000
192	B	194	VAL	0	-0.032	-0.005	6.980	-1.711	-1.711	0.000	0.000	0.000	0.000
193	B	195	ILE	0	0.043	0.037	6.764	0.713	0.713	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.035	-0.035	9.795	-0.878	-0.878	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.014	0.035	13.514	0.113	0.113	0.000	0.000	0.000	0.000
196	B	198	THR	0	0.033	0.005	16.033	-0.682	-0.682	0.000	0.000	0.000	0.000
197	B	199	HIS	0	-0.014	-0.020	19.129	-0.118	-0.118	0.000	0.000	0.000	0.000
198	B	200	ASP	-1	-0.900	-0.952	21.436	11.934	11.934	0.000	0.000	0.000	0.000
199	B	201	ILE	0	0.028	0.012	21.244	0.597	0.597	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.905	-0.950	21.950	12.255	12.255	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.871	-0.947	17.055	15.882	15.882	0.000	0.000	0.000	0.000
202	B	204	ALA	0	0.018	0.007	17.369	0.788	0.788	0.000	0.000	0.000	0.000
203	B	205	ALA	0	-0.058	-0.031	18.009	0.578	0.578	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.168	-0.084	18.007	0.055	0.055	0.000	0.000	0.000	0.000
205	B	207	ALA	0	-0.010	0.000	13.660	0.735	0.735	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.901	-0.964	11.437	23.024	23.024	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.756	0.858	7.742	-34.053	-34.053	0.000	0.000	0.000	0.000
208	B	210	VAL	0	-0.032	-0.019	13.489	-0.206	-0.206	0.000	0.000	0.000	0.000
209	B	211	LEU	0	0.024	0.011	11.306	0.109	0.109	0.000	0.000	0.000	0.000
210	B	212	VAL	0	-0.019	-0.023	15.015	-0.813	-0.813	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.052	-0.032	15.698	0.272	0.272	0.000	0.000	0.000	0.000
212	B	214	ASP	-1	-0.876	-0.942	19.560	11.642	11.642	0.000	0.000	0.000	0.000
213	B	215	ASP	-1	-0.903	-0.978	22.390	11.636	11.636	0.000	0.000	0.000	0.000
214	B	216	GLY	0	-0.033	0.009	21.725	0.005	0.005	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.913	0.958	19.316	-12.748	-12.748	0.000	0.000	0.000	0.000
216	B	218	LEU	0	-0.009	-0.003	13.297	-0.173	-0.173	0.000	0.000	0.000	0.000
217	B	219	VAL	0	-0.058	-0.024	17.584	-0.087	-0.087	0.000	0.000	0.000	0.000
218	B	220	ASP	-1	-0.834	-0.897	18.637	15.030	15.030	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.966	-0.991	12.222	25.681	25.681	0.000	0.000	0.000	0.000
220	B	222	ALA	0	0.012	0.025	16.140	-0.087	-0.087	0.000	0.000	0.000	0.000
221	B	223	VAL	0	0.066	0.023	16.435	0.576	0.576	0.000	0.000	0.000	0.000
222	B	224	PRO	0	0.050	0.030	16.626	-0.915	-0.915	0.000	0.000	0.000	0.000
223	B	225	SER	0	-0.023	-0.026	19.440	-0.495	-0.495	0.000	0.000	0.000	0.000
224	B	226	GLN	0	0.005	0.001	21.334	-0.139	-0.139	0.000	0.000	0.000	0.000
225	B	227	ILE	0	0.007	0.015	19.220	-0.666	-0.666	0.000	0.000	0.000	0.000
226	B	228	PHE	0	-0.036	-0.038	21.463	-0.583	-0.583	0.000	0.000	0.000	0.000
227	B	229	GLU	-1	-0.883	-0.935	25.173	11.545	11.545	0.000	0.000	0.000	0.000
228	B	230	ARG	1	0.793	0.895	22.233	-13.981	-13.981	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.046	0.014	27.916	-0.068	-0.068	0.000	0.000	0.000	0.000
230	B	232	THR	0	0.006	-0.032	29.873	0.204	0.204	0.000	0.000	0.000	0.000
231	B	233	GLN	0	-0.033	-0.029	29.252	0.244	0.244	0.000	0.000	0.000	0.000
232	B	234	LEU	0	-0.013	0.006	25.088	0.193	0.193	0.000	0.000	0.000	0.000
233	B	235	VAL	0	0.038	0.011	26.763	0.231	0.231	0.000	0.000	0.000	0.000
234	B	236	GLU	-1	-0.978	-0.980	28.216	9.970	9.970	0.000	0.000	0.000	0.000
235	B	237	MET	0	-0.031	-0.006	22.134	0.226	0.226	0.000	0.000	0.000	0.000
236	B	238	GLY	0	0.018	0.008	23.659	0.476	0.476	0.000	0.000	0.000	0.000
237	B	239	LEU	0	-0.069	-0.022	20.793	0.366	0.366	0.000	0.000	0.000	0.000
238	B	240	ASP	-1	-0.870	-0.922	24.796	9.604	9.604	0.000	0.000	0.000	0.000
239	B	241	LEU	0	-0.070	-0.041	26.912	0.218	0.218	0.000	0.000	0.000	0.000
240	B	242	PRO	0	0.041	0.030	26.310	-0.296	-0.296	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.024	-0.004	28.982	-0.290	-0.290	0.000	0.000	0.000	0.000
242	B	244	THR	0	0.007	0.003	30.924	-0.292	-0.292	0.000	0.000	0.000	0.000
243	B	245	GLU	-1	-0.790	-0.892	29.619	10.227	10.227	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.929	0.966	32.284	-9.646	-9.646	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.022	-0.016	34.812	-0.288	-0.288	0.000	0.000	0.000	0.000
246	B	248	LYS	1	0.859	0.943	31.353	-10.408	-10.408	0.000	0.000	0.000	0.000
247	B	249	ALA	0	-0.023	-0.012	35.647	-0.224	-0.224	0.000	0.000	0.000	0.000
248	B	250	ALA	0	-0.021	-0.004	37.477	-0.239	-0.239	0.000	0.000	0.000	0.000
249	B	251	LEU	0	-0.003	-0.014	39.439	-0.267	-0.267	0.000	0.000	0.000	0.000
250	B	252	ARG	1	0.982	0.995	34.380	-9.140	-9.140	0.000	0.000	0.000	0.000
251	B	253	GLN	0	-0.049	-0.019	40.782	-0.202	-0.202	0.000	0.000	0.000	0.000
252	B	254	ARG	1	0.844	0.924	43.185	-7.351	-7.351	0.000	0.000	0.000	0.000
253	B	255	GLY	0	0.002	0.006	45.457	-0.120	-0.120	0.000	0.000	0.000	0.000
254	B	256	ILE	0	-0.005	0.012	42.457	-0.047	-0.047	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.034	-0.027	40.921	0.211	0.211	0.000	0.000	0.000	0.000
256	B	258	PRO	0	-0.042	-0.005	36.988	-0.066	-0.066	0.000	0.000	0.000	0.000
257	B	259	PRO	0	-0.002	-0.008	34.504	0.041	0.041	0.000	0.000	0.000	0.000
258	B	260	THR	0	-0.005	-0.017	32.158	0.021	0.021	0.000	0.000	0.000	0.000
259	B	261	THR	0	0.028	0.035	28.946	0.106	0.106	0.000	0.000	0.000	0.000
260	B	262	TYR	0	0.042	0.013	26.594	-0.262	-0.262	0.000	0.000	0.000	0.000
261	B	263	GLN	0	-0.015	-0.014	28.607	-0.402	-0.402	0.000	0.000	0.000	0.000
262	B	264	THR	0	0.052	0.016	27.248	-0.124	-0.124	0.000	0.000	0.000	0.000
263	B	265	ALA	0	0.011	-0.015	29.821	-0.312	-0.312	0.000	0.000	0.000	0.000
264	B	266	ALA	0	0.031	0.025	32.009	-0.290	-0.290	0.000	0.000	0.000	0.000
265	B	267	GLU	-1	-0.811	-0.895	29.749	10.728	10.728	0.000	0.000	0.000	0.000
266	B	268	MET	0	-0.054	-0.026	33.608	-0.180	-0.180	0.000	0.000	0.000	0.000
267	B	269	GLU	-1	-0.955	-0.968	35.528	8.107	8.107	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.814	-0.903	36.923	7.907	7.907	0.000	0.000	0.000	0.000
269	B	271	TRP	0	0.008	-0.004	37.200	-0.185	-0.185	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.035	-0.018	39.057	-0.233	-0.233	0.000	0.000	0.000	0.000
271	B	273	TRP	0	0.001	-0.002	41.460	-0.239	-0.239	0.000	0.000	0.000	0.000
272	B	274	GLN	0	-0.040	-0.029	40.599	-0.421	-0.421	0.000	0.000	0.000	0.000
273	B	275	SER	0	-0.082	-0.038	42.227	-0.138	-0.138	0.000	0.000	0.000	0.000
274	B	276	LEU	0	-0.089	-0.043	44.824	-0.168	-0.168	0.000	0.000	0.000	0.000
275	B	277	SER	0	-0.116	-0.042	46.748	-0.207	-0.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)