FMO DATABASE

FMODB ID: G5Z91

Calculation Name: 4BQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BQQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9T221

Base Structure: X-ray

Registration Date: 2023-09-23

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5148058.923945
FMO2-HF: Nuclear repulsion	5011335.682703
FMO2-HF: Total energy	-136723.241242
FMO2-MP2: Total energy	-137119.013767

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.
-11.73	-6.112	1.943	-2.759	-4.802	-0.02

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 : -0.032 / q_NPA : -0.029

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	THR	0	-0.041	-0.007	3.808	0.523	2.130	-0.025	-0.721	-0.861	0.000
4	A	4	TYR	0	0.001	0.006	6.432	-0.332	-0.332	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.023	0.007	9.950	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.015	0.013	12.571	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.003	0.005	16.283	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.004	-0.009	19.050	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.818	-0.880	22.124	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.898	0.951	25.574	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.055	0.029	29.108	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.004	-0.010	32.254	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.856	0.934	31.302	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.888	-0.941	36.175	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.953	0.991	37.459	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.813	-0.912	34.096	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.102	-0.039	29.411	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.026	-0.008	32.825	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.001	0.011	33.997	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.026	-0.008	31.382	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.062	0.066	29.698	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.050	0.027	31.418	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.045	0.004	29.165	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.005	0.012	28.055	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.049	0.024	28.112	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.076	-0.059	25.560	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.905	0.962	23.835	0.049	0.049	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.049	0.038	23.019	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.047	0.021	22.764	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.010	-0.027	19.886	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.909	-0.957	18.380	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.883	-0.934	18.336	-0.279	-0.279	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.910	0.956	14.797	0.390	0.390	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.002	-0.008	14.140	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.019	0.011	13.380	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.904	-0.942	13.890	-0.540	-0.540	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.024	10.182	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.057	-0.016	9.005	-0.216	-0.216	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.881	0.919	9.348	0.392	0.392	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.990	-0.986	8.009	-1.160	-1.160	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.005	-0.004	3.949	-0.595	-0.372	0.000	-0.028	-0.195	0.000
42	A	42	GLU	-1	-0.898	-0.948	4.905	-1.005	-0.897	-0.001	-0.003	-0.104	0.000
43	A	43	ARG	1	0.863	0.939	7.658	1.210	1.210	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.988	-0.996	2.545	-10.528	-8.854	1.535	-1.459	-1.750	-0.018
45	A	45	GLY	0	-0.041	-0.013	3.544	-1.337	-0.544	0.050	-0.274	-0.569	-0.002
46	A	46	GLY	0	0.001	0.007	2.925	0.286	1.235	0.355	-0.446	-0.858	0.000
47	A	47	ARG	1	0.931	0.961	3.754	0.666	0.930	0.029	0.172	-0.465	0.000
48	A	48	PHE	0	0.061	0.018	5.505	-0.374	-0.374	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.943	0.988	8.064	0.221	0.221	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.056	0.017	11.473	0.069	0.069	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.060	-0.039	14.238	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.007	0.015	16.712	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.073	-0.046	19.250	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.022	-0.006	18.613	0.018	0.018	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.013	-0.060	23.295	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.819	-0.910	26.699	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.012	0.002	29.418	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.058	-0.045	32.866	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.055	0.035	35.282	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.084	-0.022	33.401	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.051	-0.041	36.462	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.000	0.006	38.348	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.064	-0.033	37.089	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.002	0.003	37.768	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.010	0.015	35.538	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.007	-0.004	31.567	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.920	33.439	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.843	0.930	27.212	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.067	0.035	28.379	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.820	-0.900	25.642	0.061	0.061	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.058	-0.027	23.151	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.903	-0.966	23.449	0.127	0.127	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.843	0.918	23.300	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.023	0.004	17.856	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	-0.003	18.746	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.023	0.001	19.406	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.840	-0.892	16.801	0.308	0.308	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.064	-0.014	14.941	0.068	0.068	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.809	0.886	15.437	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.072	-0.026	17.431	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.009	0.011	13.274	0.046	0.046	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.780	0.867	11.939	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.031	-0.012	12.019	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.020	0.002	6.210	-0.426	-0.426	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.009	0.009	9.442	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.001	0.004	11.879	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.036	-0.010	14.189	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.015	-0.006	17.266	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.043	0.022	20.897	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.764	-0.887	23.413	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.033	-0.007	21.465	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.007	0.008	23.817	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.791	0.900	24.312	0.071	0.071	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.048	0.010	19.067	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.057	-0.018	25.138	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.898	0.932	28.723	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.069	-0.052	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.868	0.906	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.073	0.039	29.184	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.055	0.020	29.429	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.795	-0.868	29.891	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.071	0.016	25.464	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.014	0.001	25.047	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.011	-0.008	24.610	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.049	0.034	22.150	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.001	-0.001	20.382	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.033	-0.027	19.482	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.841	-0.897	19.803	0.233	0.233	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.011	-0.007	16.754	0.042	0.042	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.034	-0.012	14.870	0.061	0.061	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.046	-0.018	14.948	0.057	0.057	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.022	0.000	14.993	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.054	-0.017	11.271	0.141	0.141	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.030	-0.002	10.305	0.083	0.083	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.055	-0.033	9.732	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.013	0.004	12.111	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.015	-0.014	13.116	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.030	-0.036	16.181	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.006	-0.010	19.149	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.005	-0.005	20.285	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.815	-0.887	21.595	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.001	0.015	17.665	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.025	-0.015	11.759	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.007	0.001	15.221	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	1.007	0.979	8.538	0.589	0.589	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.065	0.031	13.165	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.015	-0.003	14.321	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.011	0.008	15.550	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.083	0.036	17.612	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.018	-0.003	19.788	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.869	-0.924	19.377	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.018	-0.002	19.580	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.012	-0.007	22.410	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.001	-0.017	25.316	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.010	0.005	23.332	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.001	24.423	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.026	0.007	28.026	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.923	0.973	28.274	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.013	-0.019	27.161	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.955	-0.986	31.509	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.042	0.025	34.007	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.012	0.001	33.926	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.079	0.062	35.322	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.868	0.942	37.184	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.899	-0.952	39.350	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.047	-0.030	38.319	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.028	-0.024	40.493	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.008	0.008	42.854	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.915	0.952	43.083	0.048	0.048	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.010	-0.020	43.576	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.086	-0.027	45.939	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.854	0.939	48.531	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.005	-0.002	51.043	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.023	-0.011	47.784	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.856	-0.927	52.017	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.048	0.005	52.113	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.955	0.975	50.094	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.019	0.004	48.022	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.001	0.021	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.008	-0.021	46.937	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.919	0.956	44.056	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.883	-0.912	42.777	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.012	0.001	42.270	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.003	0.002	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.018	-0.005	41.353	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.048	-0.044	44.280	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.045	-0.021	45.469	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.005	-0.015	47.757	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.052	-0.014	50.176	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.982	0.981	51.846	0.045	0.045	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.085	0.056	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.054	-0.003	44.262	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.005	-0.025	45.586	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.006	43.337	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.025	-0.022	39.315	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.850	-0.929	44.537	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.089	-0.056	45.473	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.053	0.036	43.984	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.017	-0.010	46.475	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.873	-0.941	42.558	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.048	-0.025	46.923	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.913	0.965	40.223	0.039	0.039	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.892	-0.950	45.822	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.010	0.004	45.759	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.028	0.011	47.071	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.916	0.960	48.124	0.020	0.020	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.052	-0.040	50.614	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.042	0.025	51.047	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.956	0.987	52.373	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.024	0.023	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.037	-0.031	51.024	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.029	0.018	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.028	-0.019	49.145	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.014	0.024	49.191	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.016	-0.004	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.009	-0.001	47.295	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.920	0.976	39.482	0.051	0.051	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.052	-0.020	41.157	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.061	0.034	41.033	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.020	-0.031	36.186	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.045	-0.025	41.776	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.005	0.005	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.033	-0.018	46.935	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.009	0.003	49.822	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.066	-0.021	48.560	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.022	-0.024	52.201	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.017	0.015	53.596	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.013	0.004	49.894	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.056	-0.040	44.956	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.887	-0.928	45.599	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.034	0.013	44.074	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.808	-0.899	45.520	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.029	-0.008	40.289	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.822	-0.899	41.109	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.027	-0.006	42.674	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.019	-0.007	39.618	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.898	0.939	36.349	0.094	0.094	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.016	39.265	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.020	-0.025	41.932	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.039	-0.037	33.269	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.993	0.995	37.665	0.096	0.096	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.840	-0.935	38.913	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.065	-0.024	39.229	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.786	0.888	30.619	0.169	0.169	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.097	-0.058	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.016	0.009	38.414	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.947	0.976	34.692	0.137	0.137	0.000	0.000	0.000	0.000
228	A	241	PRO	0	-0.009	-0.030	46.267	0.002	0.002	0.000	0.000	0.000	0.000
229	A	242	GLY	0	0.073	0.062	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	SER	0	-0.063	-0.029	44.379	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.046	0.007	44.487	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	THR	0	0.004	-0.006	47.578	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	GLY	0	-0.016	-0.004	50.160	0.003	0.003	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.004	0.004	44.285	0.002	0.002	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.029	-0.002	48.999	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.975	0.985	51.951	0.058	0.058	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.925	0.973	49.942	0.066	0.066	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.022	0.026	48.591	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.901	-0.941	52.447	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.081	-0.035	55.744	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.893	-0.956	51.843	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.013	0.001	54.592	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.010	-0.010	49.497	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	PRO	0	0.028	0.026	52.008	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	THR	0	-0.021	-0.033	52.522	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	259	ARG	1	0.775	0.885	49.031	0.059	0.059	0.000	0.000	0.000	0.000
247	A	260	GLY	0	0.028	0.027	54.070	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	TRP	0	0.025	-0.005	49.348	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	273	ASP	-1	-0.867	-0.930	53.458	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	274	PRO	0	0.052	-0.009	50.302	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	275	ALA	0	-0.027	-0.009	49.037	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	276	THR	0	-0.056	-0.026	48.915	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.049	0.029	45.530	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	MET	0	-0.022	-0.013	44.502	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.967	0.991	43.922	0.063	0.063	0.000	0.000	0.000	0.000
256	A	280	ILE	0	-0.011	0.017	43.057	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.026	0.017	40.060	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.815	0.915	38.920	0.100	0.100	0.000	0.000	0.000	0.000
259	A	283	ASP	-1	-0.792	-0.864	39.674	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	284	PRO	0	0.041	0.006	35.774	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	285	ARG	1	0.846	0.913	35.870	0.074	0.074	0.000	0.000	0.000	0.000
262	A	286	ILE	0	0.002	0.012	36.667	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	ALA	0	-0.002	0.004	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	288	GLY	0	0.028	0.019	32.249	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	289	PHE	0	-0.018	0.000	29.169	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.037	0.012	34.311	0.006	0.006	0.000	0.000	0.000	0.000
267	A	291	ALA	0	0.001	-0.016	36.794	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	292	GLU	-1	-0.970	-0.965	39.469	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	293	VAL	0	-0.017	-0.019	42.821	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	294	ILE	0	-0.005	0.007	43.870	0.004	0.004	0.000	0.000	0.000	0.000
271	A	295	TYR	0	0.014	-0.002	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	296	LYS	1	0.966	0.983	50.618	0.060	0.060	0.000	0.000	0.000	0.000
273	A	297	LYS	1	0.963	1.002	49.165	0.061	0.061	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.938	0.972	55.221	0.039	0.039	0.000	0.000	0.000	0.000
275	A	299	PRO	0	0.028	0.003	58.198	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	ASP	-1	-0.898	-0.954	59.939	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	301	GLY	0	0.038	0.040	56.863	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	THR	0	-0.034	-0.017	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	303	PRO	0	-0.002	-0.003	53.799	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	THR	0	-0.054	-0.042	55.244	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	THR	0	0.013	-0.006	54.864	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	LYS	1	0.943	0.969	53.565	0.048	0.048	0.000	0.000	0.000	0.000
283	A	307	ILE	0	0.004	0.008	46.755	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	GLU	-1	-0.995	-1.009	47.335	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.009	0.000	44.479	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.094	-0.067	40.563	0.005	0.005	0.000	0.000	0.000	0.000
287	A	311	ARG	1	0.981	1.010	39.084	0.077	0.077	0.000	0.000	0.000	0.000
288	A	312	ILE	0	0.004	0.006	33.328	0.004	0.004	0.000	0.000	0.000	0.000
289	A	313	GLN	0	-0.015	-0.006	36.435	0.002	0.002	0.000	0.000	0.000	0.000
290	A	314	ARG	1	0.862	0.928	30.306	0.131	0.131	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.824	-0.904	29.967	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	316	PRO	0	-0.006	-0.018	31.966	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	317	ILE	0	-0.069	-0.018	28.008	0.000	0.000	0.000	0.000	0.000	0.000
294	A	318	THR	0	-0.020	-0.020	25.603	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	319	LEU	0	-0.001	0.006	27.504	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	320	ARG	1	0.884	0.960	21.664	0.220	0.220	0.000	0.000	0.000	0.000
297	A	321	PRO	0	-0.026	-0.016	28.332	0.012	0.012	0.000	0.000	0.000	0.000
298	A	322	VAL	0	0.003	0.000	30.240	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	323	GLU	-1	-0.931	-0.964	27.611	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	324	LEU	0	-0.071	-0.042	32.426	0.009	0.009	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.853	-0.941	34.190	-0.075	-0.075	0.000	0.000	0.000	0.000
302	A	326	CYS	0	-0.102	-0.037	35.074	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	327	GLY	0	0.033	0.037	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	PRO	0	0.016	-0.001	30.635	0.007	0.007	0.000	0.000	0.000	0.000
305	A	329	ILE	0	-0.048	-0.003	33.775	0.003	0.003	0.000	0.000	0.000	0.000
306	A	330	ILE	0	-0.068	-0.050	33.129	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	GLU	-1	-0.836	-0.922	28.460	-0.163	-0.163	0.000	0.000	0.000	0.000
308	A	332	PRO	0	0.069	0.027	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	333	ALA	0	0.007	0.005	25.638	0.001	0.001	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.760	-0.862	27.643	-0.173	-0.173	0.000	0.000	0.000	0.000
311	A	335	TRP	0	0.004	0.016	30.909	0.004	0.004	0.000	0.000	0.000	0.000
312	A	336	TYR	0	0.009	-0.015	28.790	0.010	0.010	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.884	-0.915	29.778	-0.180	-0.180	0.000	0.000	0.000	0.000
314	A	338	LEU	0	-0.001	0.004	32.027	0.008	0.008	0.000	0.000	0.000	0.000
315	A	339	GLN	0	-0.047	-0.040	34.500	0.014	0.014	0.000	0.000	0.000	0.000
316	A	340	ALA	0	0.017	0.010	32.994	0.006	0.006	0.000	0.000	0.000	0.000
317	A	341	TRP	0	0.010	0.006	35.112	0.008	0.008	0.000	0.000	0.000	0.000
318	A	342	LEU	0	-0.031	-0.023	37.557	0.008	0.008	0.000	0.000	0.000	0.000
319	A	343	ASP	-1	-0.769	-0.880	37.109	-0.115	-0.115	0.000	0.000	0.000	0.000
320	A	344	GLY	0	-0.031	-0.009	38.729	0.003	0.003	0.000	0.000	0.000	0.000
321	A	345	ARG	1	0.928	0.967	39.901	0.089	0.089	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.045	-0.026	42.787	0.005	0.005	0.000	0.000	0.000	0.000
323	A	347	ARG	1	0.929	0.963	39.012	0.118	0.118	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.014	0.029	43.753	0.002	0.002	0.000	0.000	0.000	0.000
325	A	349	LYS	1	0.899	0.934	40.530	0.102	0.102	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.007	0.015	38.389	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	351	LEU	0	-0.012	-0.005	34.254	0.002	0.002	0.000	0.000	0.000	0.000
328	A	352	SER	0	0.038	0.020	31.662	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	353	ARG	1	1.047	1.004	22.934	0.283	0.283	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.042	0.021	27.872	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	355	GLN	0	0.028	0.009	28.834	0.002	0.002	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.012	0.012	30.308	0.007	0.007	0.000	0.000	0.000	0.000
333	A	357	ILE	0	0.002	0.003	24.672	0.004	0.004	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.007	0.000	28.690	0.003	0.003	0.000	0.000	0.000	0.000
335	A	359	SER	0	-0.003	0.002	30.899	0.010	0.010	0.000	0.000	0.000	0.000
336	A	360	ALA	0	0.002	-0.002	30.063	0.008	0.008	0.000	0.000	0.000	0.000
337	A	361	MET	0	-0.026	-0.015	25.920	0.007	0.007	0.000	0.000	0.000	0.000
338	A	362	ASP	-1	-0.914	-0.953	31.097	-0.113	-0.113	0.000	0.000	0.000	0.000
339	A	363	LYS	1	0.868	0.922	34.714	0.132	0.132	0.000	0.000	0.000	0.000
340	A	364	LEU	0	-0.019	0.009	29.966	0.007	0.007	0.000	0.000	0.000	0.000
341	A	365	TYR	0	0.030	-0.005	29.099	0.005	0.005	0.000	0.000	0.000	0.000
342	A	366	CYS	0	-0.013	-0.001	35.248	0.009	0.009	0.000	0.000	0.000	0.000
343	A	367	GLU	-1	-0.911	-0.979	35.669	-0.108	-0.108	0.000	0.000	0.000	0.000
344	A	368	CYS	0	-0.090	-0.040	34.633	0.004	0.004	0.000	0.000	0.000	0.000
345	A	369	GLY	0	-0.007	0.011	37.374	0.005	0.005	0.000	0.000	0.000	0.000
346	A	370	ALA	0	-0.067	-0.022	40.168	0.006	0.006	0.000	0.000	0.000	0.000

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