FMO DATABASE

FMODB ID: NNJ5Q

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	OptAll
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	-5158329.617935
FMO2-HF: Nuclear repulsion	5021604.506631
FMO2-HF: Total energy	-136725.111305
FMO2-MP2: Total energy	-137121.002684

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.
-13.55	-9.073	5.187	-2.738	-6.927	-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 : -0.038 / q_NPA : -0.026

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	-0.020	-0.002	3.871	1.038	2.528	-0.018	-0.727	-0.745	0.001
4	A	4	TYR	0	-0.050	-0.028	6.679	-0.408	-0.408	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.055	0.022	10.126	0.086	0.086	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.020	0.017	12.420	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.023	-0.006	16.184	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.051	-0.053	18.969	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.762	-0.848	22.116	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.890	0.941	25.586	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.072	0.046	29.163	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.028	0.018	31.933	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.850	0.933	31.481	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.909	36.386	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.936	0.965	36.967	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.818	-0.907	33.897	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.069	-0.029	29.709	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.033	0.013	33.071	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.033	-0.001	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.004	-0.009	31.686	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.058	0.061	30.565	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.038	0.021	31.516	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.034	-0.003	29.310	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.001	0.020	28.381	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.036	0.002	28.176	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.100	-0.061	25.910	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.862	0.932	23.983	0.046	0.046	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.043	0.028	23.175	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.012	0.006	22.759	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.015	-0.014	20.142	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.867	-0.928	18.606	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.857	-0.920	18.477	-0.316	-0.316	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.804	0.877	15.699	0.470	0.470	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.031	0.004	14.572	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	0.008	13.632	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.838	-0.889	13.933	-0.666	-0.666	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.010	-0.007	10.880	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.082	-0.036	9.202	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.878	0.924	9.009	0.416	0.416	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.993	-0.995	8.700	-1.288	-1.288	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.000	-0.004	3.929	-0.739	-0.507	0.001	-0.043	-0.191	0.000
42	A	42	GLU	-1	-0.889	-0.936	4.299	-2.046	-1.936	-0.001	-0.023	-0.086	0.000
43	A	43	ARG	1	0.851	0.932	6.760	1.505	1.505	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.950	-0.982	2.582	-10.907	-9.266	1.813	-1.471	-1.983	-0.018
45	A	45	GLY	0	-0.044	-0.013	2.705	-4.153	-3.047	0.964	-0.810	-1.261	-0.010
46	A	46	GLY	0	0.003	0.011	2.313	0.059	1.243	2.356	-1.634	-1.905	0.001
47	A	47	ARG	1	0.890	0.943	2.918	2.985	1.699	0.072	1.970	-0.756	-0.002
48	A	48	PHE	0	0.056	0.007	5.352	-0.222	-0.222	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.930	0.978	8.102	0.165	0.165	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.052	0.022	11.693	0.106	0.106	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.055	-0.036	14.115	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.007	0.003	16.546	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.071	-0.054	19.176	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.030	-0.002	18.669	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.028	-0.059	23.466	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.775	-0.869	26.843	0.057	0.057	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.013	0.001	29.706	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.046	-0.041	33.167	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.017	0.016	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.068	-0.002	33.575	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.062	-0.049	36.554	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.011	0.005	38.552	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.070	-0.037	36.944	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.016	0.011	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.001	0.023	35.882	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.011	-0.008	31.638	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.808	-0.926	33.704	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.811	0.894	26.612	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.019	0.015	28.468	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.760	-0.842	25.575	0.083	0.083	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.039	-0.011	23.312	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.824	-0.925	23.382	0.167	0.167	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.799	0.881	22.633	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.003	0.000	17.845	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.011	18.727	0.048	0.048	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.017	0.001	19.557	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.815	-0.865	17.093	0.354	0.354	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.075	-0.021	15.105	0.074	0.074	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.745	0.821	15.581	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.061	-0.020	17.353	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.007	0.000	13.141	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.767	0.846	11.747	-0.229	-0.229	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.032	-0.018	12.209	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.003	-0.007	6.068	-0.548	-0.548	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.005	0.003	9.456	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.002	0.004	11.796	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.025	-0.001	14.344	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.029	-0.010	17.308	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.007	-0.031	21.038	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.748	-0.855	23.857	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.036	-0.006	21.636	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.021	-0.012	24.006	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.740	0.851	24.267	0.060	0.060	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.057	0.018	19.052	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.032	0.011	25.164	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.938	0.963	28.821	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.071	-0.054	31.553	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.854	0.895	33.581	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.058	0.032	29.322	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.050	0.024	29.346	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.791	-0.879	29.722	0.050	0.050	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.059	0.023	25.431	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.014	0.013	25.074	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.017	-0.005	24.600	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.035	0.029	22.663	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.012	0.000	20.497	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.021	-0.026	19.559	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.827	-0.879	19.973	0.289	0.289	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.009	16.824	0.049	0.049	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.028	-0.003	15.066	0.068	0.068	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.030	-0.014	15.421	0.057	0.057	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.026	-0.016	15.255	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.022	0.004	11.745	0.144	0.144	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.057	-0.016	10.605	0.102	0.102	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.032	-0.018	9.428	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.009	0.008	11.863	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.004	-0.010	13.732	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.045	-0.038	16.457	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.037	0.004	20.098	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.045	-0.046	21.002	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.811	-0.888	22.525	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.015	-0.005	18.870	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.027	-0.010	12.739	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.007	-0.002	15.473	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.989	0.975	9.200	0.473	0.473	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.007	0.002	13.516	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.008	-0.006	14.316	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.030	-0.028	16.014	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.055	0.031	18.151	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.025	0.001	19.685	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.828	-0.890	20.002	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.006	0.004	19.520	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.002	0.003	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.003	-0.022	25.531	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	0.000	23.356	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.004	24.413	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.004	-0.011	27.990	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.869	0.941	28.686	0.090	0.090	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.005	-0.015	27.547	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.858	-0.924	31.594	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.021	0.010	34.121	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.027	0.014	34.101	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.061	0.044	35.525	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.776	0.869	37.396	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.843	-0.934	39.940	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.056	-0.036	38.547	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.002	-0.006	40.586	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.000	0.006	43.014	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.909	0.962	42.954	0.048	0.048	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.019	-0.053	43.610	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.065	-0.022	46.168	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.851	0.927	48.711	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.003	-0.008	51.439	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.028	-0.002	47.492	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.776	-0.883	52.009	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.029	0.003	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.944	0.969	51.215	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.023	-0.036	48.634	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.015	0.022	47.588	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.000	-0.021	47.360	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.913	0.952	44.850	0.056	0.056	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.865	-0.897	43.335	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.021	-0.009	42.495	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.021	0.022	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.001	-0.002	42.043	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.058	-0.055	44.932	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.039	-0.018	46.539	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.000	-0.009	49.012	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.038	-0.010	50.725	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.971	0.974	52.211	0.052	0.052	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.079	0.071	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.033	0.001	44.660	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.042	0.000	45.892	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	-0.003	43.619	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.022	-0.016	39.392	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.770	-0.837	45.231	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.060	-0.042	46.142	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.036	0.027	44.078	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.005	0.007	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.798	-0.889	42.961	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.055	-0.050	46.829	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.853	0.945	40.355	0.039	0.039	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.834	-0.905	46.260	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.012	-0.008	45.710	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.006	0.005	46.839	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.908	0.945	47.854	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.029	-0.025	50.412	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.051	0.035	51.338	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.934	0.971	52.659	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.028	0.028	49.170	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.037	-0.028	51.058	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.010	-0.011	50.372	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.031	-0.021	49.338	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.019	0.019	49.332	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.034	-0.012	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.004	0.000	47.837	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.867	0.933	39.782	0.053	0.053	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.044	-0.020	41.870	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.035	0.019	41.620	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.018	-0.029	36.424	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.122	-0.081	42.154	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.014	-0.024	44.722	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.041	-0.024	46.979	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.003	0.005	49.937	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.079	-0.035	48.931	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.013	-0.023	52.278	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.042	0.037	52.903	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.040	-0.017	49.610	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.045	-0.034	45.368	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.880	-0.930	46.243	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.063	0.032	44.315	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.774	-0.874	45.542	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.014	-0.009	40.621	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.802	-0.880	40.613	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.012	0.010	42.451	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.030	-0.007	39.746	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.817	0.872	36.580	0.110	0.110	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.076	-0.055	39.329	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.034	-0.064	41.909	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.012	-0.025	33.408	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.970	1.004	37.693	0.117	0.117	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.808	-0.893	38.728	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.056	-0.029	38.947	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.770	0.880	30.538	0.208	0.208	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.050	36.543	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.030	0.005	38.412	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.914	0.968	34.619	0.172	0.172	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.014	-0.008	46.045	0.002	0.002	0.000	0.000	0.000	0.000
229	A	242	GLY	0	0.021	0.028	43.489	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	SER	0	-0.056	-0.036	44.091	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.054	0.020	44.533	0.003	0.003	0.000	0.000	0.000	0.000
232	A	245	THR	0	-0.009	-0.006	47.761	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	GLY	0	-0.023	-0.004	49.863	0.004	0.004	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.010	0.007	44.437	0.003	0.003	0.000	0.000	0.000	0.000
235	A	248	CYS	0	-0.017	-0.006	49.085	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.999	0.995	52.087	0.070	0.070	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.844	0.923	49.509	0.079	0.079	0.000	0.000	0.000	0.000
238	A	251	MET	0	0.009	0.052	48.958	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	ASP	-1	-0.862	-0.937	52.493	-0.063	-0.063	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.065	-0.022	55.594	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.848	-0.911	52.082	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	255	ALA	0	0.001	-0.001	54.145	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.028	0.010	49.513	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	PRO	0	0.024	0.031	52.246	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	THR	0	-0.003	-0.008	52.844	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	259	ARG	1	0.727	0.843	49.037	0.069	0.069	0.000	0.000	0.000	0.000
247	A	260	GLY	0	0.003	0.014	54.036	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	TRP	0	0.006	-0.019	49.937	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	273	ASP	-1	-0.808	-0.877	53.538	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	274	PRO	0	0.042	-0.014	50.687	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	275	ALA	0	-0.031	-0.012	49.393	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	276	THR	0	-0.031	-0.038	49.106	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.032	0.031	45.928	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	278	MET	0	-0.038	-0.025	44.861	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.912	0.948	44.254	0.071	0.071	0.000	0.000	0.000	0.000
256	A	280	ILE	0	-0.004	0.013	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.017	0.013	40.464	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.808	0.892	38.995	0.119	0.119	0.000	0.000	0.000	0.000
259	A	283	ASP	-1	-0.789	-0.858	40.273	-0.099	-0.099	0.000	0.000	0.000	0.000
260	A	284	PRO	0	0.024	-0.003	36.300	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	285	ARG	1	0.852	0.910	36.454	0.083	0.083	0.000	0.000	0.000	0.000
262	A	286	ILE	0	0.001	0.008	37.026	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	287	ALA	0	0.010	0.010	32.749	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	288	GLY	0	0.040	0.024	32.801	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	289	PHE	0	-0.025	-0.018	29.745	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.039	0.014	35.106	0.007	0.007	0.000	0.000	0.000	0.000
267	A	291	ALA	0	-0.010	-0.014	37.683	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	292	GLU	-1	-0.880	-0.913	40.312	-0.068	-0.068	0.000	0.000	0.000	0.000
269	A	293	VAL	0	-0.027	-0.022	43.449	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.008	0.021	44.665	0.005	0.005	0.000	0.000	0.000	0.000
271	A	295	TYR	0	0.000	-0.007	47.772	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	296	LYS	1	0.924	0.970	51.457	0.072	0.072	0.000	0.000	0.000	0.000
273	A	297	LYS	1	0.844	0.914	50.050	0.069	0.069	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.883	0.941	56.351	0.043	0.043	0.000	0.000	0.000	0.000
275	A	299	PRO	0	0.024	-0.005	59.281	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	ASP	-1	-0.808	-0.860	61.260	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	301	GLY	0	0.024	0.024	57.782	0.001	0.001	0.000	0.000	0.000	0.000
278	A	302	THR	0	-0.062	-0.054	57.221	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	303	PRO	0	0.021	0.004	54.862	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	THR	0	-0.053	-0.041	56.078	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	THR	0	0.028	-0.002	55.528	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	306	LYS	1	0.940	0.978	54.432	0.053	0.053	0.000	0.000	0.000	0.000
283	A	307	ILE	0	0.034	0.024	47.684	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	GLU	-1	-0.895	-0.963	48.711	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.012	0.007	45.356	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.077	-0.051	41.336	0.006	0.006	0.000	0.000	0.000	0.000
287	A	311	ARG	1	0.859	0.932	39.494	0.082	0.082	0.000	0.000	0.000	0.000
288	A	312	ILE	0	-0.013	-0.011	34.027	0.004	0.004	0.000	0.000	0.000	0.000
289	A	313	GLN	0	-0.028	-0.011	37.377	0.004	0.004	0.000	0.000	0.000	0.000
290	A	314	ARG	1	0.820	0.883	31.226	0.141	0.141	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.745	-0.846	30.017	-0.098	-0.098	0.000	0.000	0.000	0.000
292	A	316	PRO	0	-0.030	-0.017	32.609	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	317	ILE	0	-0.055	-0.024	28.508	0.002	0.002	0.000	0.000	0.000	0.000
294	A	318	THR	0	-0.020	-0.048	26.148	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	319	LEU	0	-0.009	0.005	28.320	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	320	ARG	1	0.881	0.971	22.152	0.225	0.225	0.000	0.000	0.000	0.000
297	A	321	PRO	0	-0.031	-0.023	29.180	0.014	0.014	0.000	0.000	0.000	0.000
298	A	322	VAL	0	-0.002	0.009	30.954	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	323	GLU	-1	-0.795	-0.862	28.629	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	324	LEU	0	-0.038	-0.018	33.015	0.012	0.012	0.000	0.000	0.000	0.000
301	A	325	ASP	-1	-0.858	-0.953	34.806	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	326	CYS	0	-0.083	-0.027	35.626	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	GLY	0	0.039	0.036	33.310	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	328	PRO	0	-0.003	-0.009	30.904	0.009	0.009	0.000	0.000	0.000	0.000
305	A	329	ILE	0	-0.041	0.005	34.221	0.004	0.004	0.000	0.000	0.000	0.000
306	A	330	ILE	0	-0.058	-0.040	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	GLU	-1	-0.821	-0.911	28.709	-0.191	-0.191	0.000	0.000	0.000	0.000
308	A	332	PRO	0	0.046	0.016	28.161	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	333	ALA	0	0.005	0.005	26.089	0.001	0.001	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.786	-0.868	28.169	-0.211	-0.211	0.000	0.000	0.000	0.000
311	A	335	TRP	0	0.005	0.007	31.189	0.005	0.005	0.000	0.000	0.000	0.000
312	A	336	TYR	0	0.023	-0.004	29.427	0.011	0.011	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.881	-0.925	30.539	-0.210	-0.210	0.000	0.000	0.000	0.000
314	A	338	LEU	0	0.011	0.011	32.381	0.009	0.009	0.000	0.000	0.000	0.000
315	A	339	GLN	0	-0.028	-0.015	34.751	0.016	0.016	0.000	0.000	0.000	0.000
316	A	340	ALA	0	0.030	0.015	33.380	0.007	0.007	0.000	0.000	0.000	0.000
317	A	341	TRP	0	0.019	0.007	35.466	0.009	0.009	0.000	0.000	0.000	0.000
318	A	342	LEU	0	-0.013	-0.016	37.795	0.009	0.009	0.000	0.000	0.000	0.000
319	A	343	ASP	-1	-0.766	-0.850	37.374	-0.137	-0.137	0.000	0.000	0.000	0.000
320	A	344	GLY	0	-0.049	-0.021	38.944	0.005	0.005	0.000	0.000	0.000	0.000
321	A	345	ARG	1	0.886	0.936	40.139	0.107	0.107	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.014	-0.004	43.028	0.005	0.005	0.000	0.000	0.000	0.000
323	A	347	ARG	1	0.869	0.934	39.201	0.142	0.142	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.017	0.027	44.343	0.002	0.002	0.000	0.000	0.000	0.000
325	A	349	LYS	1	0.896	0.933	41.242	0.116	0.116	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.050	0.035	38.552	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	351	LEU	0	-0.020	-0.004	34.499	0.003	0.003	0.000	0.000	0.000	0.000
328	A	352	SER	0	0.030	0.000	31.542	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	353	ARG	1	1.020	0.991	23.755	0.339	0.339	0.000	0.000	0.000	0.000
330	A	354	GLY	0	0.050	0.028	28.169	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	355	GLN	0	0.052	0.038	29.083	0.003	0.003	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.005	0.006	30.743	0.010	0.010	0.000	0.000	0.000	0.000
333	A	357	ILE	0	0.015	0.007	25.192	0.006	0.006	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.007	0.005	29.328	0.005	0.005	0.000	0.000	0.000	0.000
335	A	359	SER	0	-0.014	-0.010	31.605	0.012	0.012	0.000	0.000	0.000	0.000
336	A	360	ALA	0	-0.012	-0.010	30.515	0.009	0.009	0.000	0.000	0.000	0.000
337	A	361	MET	0	-0.019	-0.005	26.382	0.010	0.010	0.000	0.000	0.000	0.000
338	A	362	ASP	-1	-0.904	-0.951	31.681	-0.125	-0.125	0.000	0.000	0.000	0.000
339	A	363	LYS	1	0.860	0.914	35.345	0.155	0.155	0.000	0.000	0.000	0.000
340	A	364	LEU	0	0.011	0.021	30.423	0.008	0.008	0.000	0.000	0.000	0.000
341	A	365	TYR	0	0.023	-0.001	29.877	0.007	0.007	0.000	0.000	0.000	0.000
342	A	366	CYS	0	-0.014	-0.008	35.951	0.011	0.011	0.000	0.000	0.000	0.000
343	A	367	GLU	-1	-0.831	-0.909	36.067	-0.118	-0.118	0.000	0.000	0.000	0.000
344	A	368	CYS	0	-0.090	-0.042	35.209	0.005	0.005	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.015	0.030	37.961	0.006	0.006	0.000	0.000	0.000	0.000
346	A	370	ALA	0	-0.084	-0.041	40.990	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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