FMO DATABASE

FMODB ID: 8943Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5150463.543665
FMO2-HF: Nuclear repulsion	5013739.002208
FMO2-HF: Total energy	-136724.541456
FMO2-MP2: Total energy	-137120.414693

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.
-15.531	-9.592	3.983	-3.339	-6.58	-0.028

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 : -0.043 / q_NPA : -0.030

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	-0.040	-0.005	3.808	0.334	1.981	-0.025	-0.741	-0.882	0.000
4	A	4	TYR	0	-0.036	-0.038	6.439	-0.364	-0.364	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.023	0.003	9.953	0.091	0.091	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.021	0.019	12.577	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	0.005	16.288	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.036	-0.022	19.057	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.763	-0.848	22.129	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.894	0.955	25.581	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.058	0.032	29.114	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.030	0.005	32.260	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.848	0.931	31.365	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.912	36.180	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.953	0.985	37.466	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.854	-0.935	34.189	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.052	-0.016	29.735	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.029	0.015	33.234	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.009	0.007	34.075	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.003	-0.006	31.761	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.053	0.057	29.976	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.045	0.022	31.611	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.042	0.002	29.233	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.019	28.190	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.052	0.028	28.192	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.072	-0.056	25.739	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.860	0.926	23.934	0.056	0.056	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.053	0.040	23.080	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.010	0.007	22.946	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.001	-0.022	20.073	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.871	-0.928	18.488	-0.217	-0.217	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.887	-0.934	18.301	-0.348	-0.348	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.803	0.882	15.298	0.484	0.484	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.026	0.004	14.215	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.035	0.015	13.337	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.847	-0.907	13.593	-0.682	-0.682	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.027	-0.013	10.529	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.082	-0.040	8.920	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.874	0.927	8.813	0.473	0.473	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.984	-0.983	8.111	-1.436	-1.436	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.000	-0.007	3.731	-0.843	-0.541	0.005	-0.061	-0.245	0.000
42	A	42	GLU	-1	-0.883	-0.928	4.055	-2.231	-2.033	0.000	-0.059	-0.138	0.000
43	A	43	ARG	1	0.861	0.935	6.714	1.561	1.561	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.977	-0.989	2.707	-11.232	-9.397	1.600	-1.502	-1.933	-0.018
45	A	45	GLY	0	-0.034	-0.013	2.728	-4.271	-3.085	0.931	-0.823	-1.293	-0.010
46	A	46	GLY	0	-0.001	0.006	2.340	0.510	1.668	1.431	-1.146	-1.442	0.001
47	A	47	ARG	1	0.923	0.962	3.055	1.782	1.395	0.041	0.993	-0.647	-0.001
48	A	48	PHE	0	0.053	0.015	5.232	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.954	0.992	7.813	0.212	0.212	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.044	0.015	11.294	0.082	0.082	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.057	-0.041	14.174	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.004	0.014	16.716	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.086	-0.070	19.257	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.019	-0.003	18.550	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.015	-0.053	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.784	-0.883	26.704	0.051	0.051	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.002	-0.007	29.422	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.049	-0.040	32.870	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.053	0.033	35.287	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.080	-0.021	33.419	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.059	-0.045	36.438	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.002	0.006	38.302	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.081	-0.044	36.962	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.010	0.006	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.006	0.020	35.555	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.008	-0.005	31.565	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.916	33.398	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.826	0.908	26.737	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.055	0.029	28.377	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.771	-0.844	25.483	0.075	0.075	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.054	-0.025	23.380	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.870	-0.955	23.447	0.155	0.155	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.797	0.872	22.720	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	0.005	17.784	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.007	18.743	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.015	-0.002	19.399	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.810	-0.859	16.827	0.360	0.360	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.083	-0.025	14.935	0.074	0.074	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.764	0.846	15.427	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.067	-0.024	17.431	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.006	0.011	13.273	0.052	0.052	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.760	0.840	11.939	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.029	-0.012	12.008	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.010	-0.005	6.208	-0.449	-0.449	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.008	0.009	9.348	-0.101	-0.101	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.001	0.005	11.883	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.037	-0.012	14.235	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.012	-0.004	17.275	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.021	-0.032	20.934	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.758	-0.866	23.709	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.032	-0.010	21.469	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.012	0.008	23.823	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.752	0.867	24.275	0.079	0.079	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.049	0.010	19.010	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.049	-0.004	25.140	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.916	0.942	28.725	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.061	-0.047	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.865	0.906	33.759	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.070	0.036	29.248	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.043	0.020	29.431	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.798	-0.874	29.890	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.063	0.015	25.510	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.005	0.002	25.046	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.008	0.002	24.606	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.044	0.032	22.262	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.009	0.002	20.380	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.019	-0.025	19.479	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.840	-0.886	19.797	0.275	0.275	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.000	16.854	0.047	0.047	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.020	-0.004	15.016	0.067	0.067	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.034	-0.009	14.941	0.071	0.071	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.003	15.082	0.050	0.050	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.039	-0.009	11.260	0.146	0.146	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.033	-0.004	10.299	0.086	0.086	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.052	-0.032	9.750	-0.150	-0.150	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.011	0.005	12.114	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.007	-0.010	13.364	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.035	-0.036	16.285	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.011	-0.005	19.576	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.011	-0.029	20.792	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.814	-0.882	21.955	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.001	0.016	18.005	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.031	-0.021	12.000	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.010	0.003	15.473	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.994	0.979	8.827	0.557	0.557	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.020	0.004	13.632	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.013	-0.003	14.361	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.027	-0.021	16.064	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.074	0.037	18.260	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.024	0.000	19.788	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.841	-0.895	19.774	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.013	0.004	19.600	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.011	-0.010	22.571	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.016	-0.029	25.518	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.020	0.003	23.506	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.002	24.333	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.010	0.003	28.030	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.929	0.976	28.390	0.098	0.098	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.004	-0.011	27.525	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.879	-0.944	31.711	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	0.011	34.011	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.028	0.012	34.073	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.072	0.045	35.368	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.795	0.894	37.300	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.901	-0.954	39.549	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.043	-0.049	38.374	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.020	-0.014	40.490	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.021	0.017	42.860	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.930	0.968	42.859	0.054	0.054	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.001	-0.035	43.721	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.092	-0.030	46.165	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.834	0.919	48.538	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.006	-0.007	51.303	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.018	-0.003	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.804	-0.895	52.422	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.037	0.002	52.566	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.953	0.979	50.590	0.044	0.044	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.025	-0.039	48.456	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.006	0.025	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.009	-0.020	47.418	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.911	0.955	44.521	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.868	-0.896	43.255	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.040	-0.013	42.677	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.015	0.011	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.017	-0.002	41.837	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.054	-0.048	44.492	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.040	-0.016	45.851	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.007	-0.014	48.163	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.051	-0.014	50.548	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.979	0.980	52.072	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.090	0.061	47.205	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.028	0.008	44.479	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.020	-0.020	45.510	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.008	43.356	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.031	-0.026	39.074	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.827	-0.894	44.609	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.077	-0.043	45.613	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.044	0.029	44.163	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.003	0.003	46.707	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.805	-0.895	42.753	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.041	-0.025	47.099	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.850	0.931	40.520	0.044	0.044	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.856	-0.925	45.840	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.001	-0.001	45.766	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.026	0.012	47.068	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.927	0.960	48.130	0.022	0.022	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.043	-0.038	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.045	0.029	51.053	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.951	0.984	52.377	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.029	0.027	49.062	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.050	-0.039	51.029	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.007	-0.005	50.554	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.035	-0.019	49.307	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.017	0.024	49.362	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.025	-0.007	44.044	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.002	-0.002	47.607	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.886	0.939	39.726	0.059	0.059	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.059	-0.022	41.368	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.051	0.025	41.157	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.018	-0.031	36.179	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.059	-0.033	41.783	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.016	-0.032	44.492	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.030	-0.016	46.837	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.007	0.002	49.682	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.065	-0.021	48.452	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.026	-0.028	52.001	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.023	0.020	53.296	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.014	0.000	49.525	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.053	-0.034	44.914	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.890	-0.932	45.652	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.052	0.031	43.987	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.782	-0.888	45.330	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.031	-0.007	40.145	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.806	-0.890	40.944	-0.109	-0.109	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.030	-0.004	42.441	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.017	-0.005	39.583	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.867	0.913	36.348	0.116	0.116	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.045	39.009	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.005	-0.042	41.648	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.030	-0.033	33.201	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.987	1.002	37.560	0.122	0.122	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.821	-0.903	38.586	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.055	-0.020	38.975	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.770	0.878	30.311	0.215	0.215	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.090	-0.069	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.033	-0.002	38.010	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.944	0.977	34.227	0.177	0.177	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.009	-0.013	46.059	0.003	0.003	0.000	0.000	0.000	0.000
229	A	242	GLY	0	0.046	0.045	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	SER	0	-0.069	-0.036	44.151	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.043	0.008	44.187	0.002	0.002	0.000	0.000	0.000	0.000
232	A	245	THR	0	0.001	-0.007	47.450	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	GLY	0	-0.006	-0.002	49.912	0.003	0.003	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.017	0.014	44.108	0.002	0.002	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.018	0.001	48.779	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.977	0.987	51.785	0.072	0.072	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.852	0.934	49.332	0.082	0.082	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.002	0.043	48.344	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.891	-0.938	52.206	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.081	-0.034	55.369	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.841	-0.928	51.458	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.003	0.009	54.264	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.010	-0.007	49.280	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	PRO	0	0.024	0.026	51.909	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	THR	0	-0.015	-0.015	52.400	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	259	ARG	1	0.745	0.855	48.734	0.073	0.073	0.000	0.000	0.000	0.000
247	A	260	GLY	0	0.020	0.024	54.051	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	TRP	0	0.024	-0.010	49.278	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	273	ASP	-1	-0.818	-0.895	53.330	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	274	PRO	0	0.027	-0.021	50.260	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	275	ALA	0	-0.015	-0.012	49.057	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	276	THR	0	-0.043	-0.027	49.020	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.044	0.030	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	MET	0	-0.032	-0.015	44.551	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.921	0.960	44.030	0.075	0.075	0.000	0.000	0.000	0.000
256	A	280	ILE	0	0.000	0.012	43.155	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.024	0.019	40.163	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.790	0.884	38.856	0.122	0.122	0.000	0.000	0.000	0.000
259	A	283	ASP	-1	-0.796	-0.861	39.900	-0.104	-0.104	0.000	0.000	0.000	0.000
260	A	284	PRO	0	0.046	0.004	36.025	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	285	ARG	1	0.853	0.910	36.089	0.088	0.088	0.000	0.000	0.000	0.000
262	A	286	ILE	0	-0.005	0.008	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	287	ALA	0	-0.001	0.006	32.518	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	288	GLY	0	0.025	0.016	32.396	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	289	PHE	0	-0.016	-0.004	29.393	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.038	0.014	34.623	0.007	0.007	0.000	0.000	0.000	0.000
267	A	291	ALA	0	0.006	-0.009	37.216	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	292	GLU	-1	-0.910	-0.933	39.884	-0.073	-0.073	0.000	0.000	0.000	0.000
269	A	293	VAL	0	-0.027	-0.025	43.282	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	294	ILE	0	-0.005	0.015	44.413	0.005	0.005	0.000	0.000	0.000	0.000
271	A	295	TYR	0	0.009	-0.003	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	296	LYS	1	0.929	0.971	51.033	0.075	0.075	0.000	0.000	0.000	0.000
273	A	297	LYS	1	0.888	0.956	49.387	0.074	0.074	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.936	0.974	55.630	0.045	0.045	0.000	0.000	0.000	0.000
275	A	299	PRO	0	0.024	0.000	58.575	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	ASP	-1	-0.851	-0.895	60.283	-0.043	-0.043	0.000	0.000	0.000	0.000
277	A	301	GLY	0	0.044	0.040	57.227	0.001	0.001	0.000	0.000	0.000	0.000
278	A	302	THR	0	-0.063	-0.072	56.709	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	303	PRO	0	-0.025	-0.004	54.197	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	THR	0	-0.058	-0.047	55.714	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	THR	0	0.023	-0.001	55.226	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	LYS	1	0.936	0.966	53.836	0.057	0.057	0.000	0.000	0.000	0.000
283	A	307	ILE	0	0.022	0.021	47.076	0.001	0.001	0.000	0.000	0.000	0.000
284	A	308	GLU	-1	-0.912	-0.980	48.248	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.010	0.003	44.838	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.079	-0.049	40.925	0.007	0.007	0.000	0.000	0.000	0.000
287	A	311	ARG	1	0.902	0.967	39.361	0.086	0.086	0.000	0.000	0.000	0.000
288	A	312	ILE	0	0.000	-0.001	33.751	0.004	0.004	0.000	0.000	0.000	0.000
289	A	313	GLN	0	-0.021	-0.011	36.959	0.003	0.003	0.000	0.000	0.000	0.000
290	A	314	ARG	1	0.825	0.899	31.089	0.148	0.148	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.785	-0.871	29.996	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	316	PRO	0	-0.015	-0.015	32.303	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	317	ILE	0	-0.069	-0.021	28.176	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	THR	0	-0.032	-0.052	25.866	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	319	LEU	0	-0.021	-0.001	27.815	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	320	ARG	1	0.872	0.961	21.687	0.248	0.248	0.000	0.000	0.000	0.000
297	A	321	PRO	0	-0.031	-0.017	28.802	0.014	0.014	0.000	0.000	0.000	0.000
298	A	322	VAL	0	0.014	0.005	30.720	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	323	GLU	-1	-0.837	-0.894	27.979	-0.171	-0.171	0.000	0.000	0.000	0.000
300	A	324	LEU	0	-0.054	-0.035	32.787	0.011	0.011	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.853	-0.945	34.430	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	326	CYS	0	-0.103	-0.035	35.241	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	327	GLY	0	0.032	0.036	33.084	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	328	PRO	0	0.007	-0.004	30.466	0.009	0.009	0.000	0.000	0.000	0.000
305	A	329	ILE	0	-0.054	-0.003	33.817	0.003	0.003	0.000	0.000	0.000	0.000
306	A	330	ILE	0	-0.071	-0.050	33.165	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	331	GLU	-1	-0.818	-0.914	28.381	-0.201	-0.201	0.000	0.000	0.000	0.000
308	A	332	PRO	0	0.060	0.021	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	333	ALA	0	0.000	0.001	25.611	0.002	0.002	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.777	-0.861	27.638	-0.217	-0.217	0.000	0.000	0.000	0.000
311	A	335	TRP	0	0.002	0.014	30.816	0.006	0.006	0.000	0.000	0.000	0.000
312	A	336	TYR	0	0.001	-0.014	28.928	0.012	0.012	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.872	-0.919	30.081	-0.219	-0.219	0.000	0.000	0.000	0.000
314	A	338	LEU	0	0.017	0.013	32.005	0.010	0.010	0.000	0.000	0.000	0.000
315	A	339	GLN	0	-0.032	-0.019	34.602	0.016	0.016	0.000	0.000	0.000	0.000
316	A	340	ALA	0	0.029	0.014	33.086	0.008	0.008	0.000	0.000	0.000	0.000
317	A	341	TRP	0	0.020	0.006	35.192	0.010	0.010	0.000	0.000	0.000	0.000
318	A	342	LEU	0	-0.027	-0.020	37.532	0.009	0.009	0.000	0.000	0.000	0.000
319	A	343	ASP	-1	-0.756	-0.857	37.110	-0.141	-0.141	0.000	0.000	0.000	0.000
320	A	344	GLY	0	-0.032	-0.010	38.792	0.004	0.004	0.000	0.000	0.000	0.000
321	A	345	ARG	1	0.915	0.964	39.943	0.111	0.111	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.038	-0.021	42.872	0.006	0.006	0.000	0.000	0.000	0.000
323	A	347	ARG	1	0.907	0.949	39.251	0.145	0.145	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.016	0.031	43.884	0.003	0.003	0.000	0.000	0.000	0.000
325	A	349	LYS	1	0.897	0.932	40.722	0.122	0.122	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.027	0.027	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	351	LEU	0	-0.027	-0.010	34.283	0.002	0.002	0.000	0.000	0.000	0.000
328	A	352	SER	0	0.033	-0.002	31.614	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	353	ARG	1	1.034	1.001	23.096	0.351	0.351	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.044	0.020	28.019	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	355	GLN	0	0.046	0.035	28.946	0.002	0.002	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.012	0.013	30.421	0.009	0.009	0.000	0.000	0.000	0.000
333	A	357	ILE	0	0.001	0.000	24.871	0.005	0.005	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.010	0.003	28.947	0.005	0.005	0.000	0.000	0.000	0.000
335	A	359	SER	0	0.000	0.005	31.171	0.013	0.013	0.000	0.000	0.000	0.000
336	A	360	ALA	0	-0.015	-0.011	30.391	0.009	0.009	0.000	0.000	0.000	0.000
337	A	361	MET	0	-0.017	-0.010	26.097	0.010	0.010	0.000	0.000	0.000	0.000
338	A	362	ASP	-1	-0.905	-0.948	31.398	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	363	LYS	1	0.846	0.902	34.990	0.160	0.160	0.000	0.000	0.000	0.000
340	A	364	LEU	0	-0.004	0.015	30.379	0.009	0.009	0.000	0.000	0.000	0.000
341	A	365	TYR	0	0.035	0.005	29.330	0.007	0.007	0.000	0.000	0.000	0.000
342	A	366	CYS	0	-0.018	-0.002	35.500	0.011	0.011	0.000	0.000	0.000	0.000
343	A	367	GLU	-1	-0.837	-0.918	35.895	-0.125	-0.125	0.000	0.000	0.000	0.000
344	A	368	CYS	0	-0.100	-0.050	34.884	0.005	0.005	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.010	0.019	37.644	0.006	0.006	0.000	0.000	0.000	0.000
346	A	370	ALA	0	-0.070	-0.029	40.394	0.009	0.009	0.000	0.000	0.000	0.000

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