FMO DATABASE

FMODB ID: MV3LZ

Calculation Name: 3F84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F84

Chain ID: A

ChEMBL ID:

UniProt ID: E3PPC4

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3265779.822507
FMO2-HF: Nuclear repulsion	3156495.835335
FMO2-HF: Total energy	-109283.987171
FMO2-MP2: Total energy	-109603.021866

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.
-7.929	-2.311	3.786	-3	-6.406	0.003

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 : 0.003 / q_NPA : 0.004

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	ASP	-1	-0.794	-0.867	3.879	-2.786	-0.659	-0.017	-1.116	-0.994	0.002
4	A	4	LEU	0	-0.023	-0.013	6.437	0.187	0.187	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.010	-0.004	9.694	0.097	0.097	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.005	-0.023	12.638	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.037	-0.025	15.527	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.854	-0.913	17.302	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.002	-0.002	14.375	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.083	-0.042	14.133	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.024	0.009	13.467	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.004	0.002	13.433	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.003	0.005	15.863	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.043	0.026	17.762	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.031	-0.012	18.754	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.010	0.015	22.033	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.856	0.939	24.636	0.106	0.106	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	0.006	26.880	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.030	0.019	30.043	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.037	0.001	33.347	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.024	0.011	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.025	0.006	39.791	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.002	0.012	42.862	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.017	-0.004	39.786	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.856	0.927	41.138	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.048	0.042	36.529	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.032	-0.029	32.562	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.962	-0.972	30.935	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.060	-0.041	28.176	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.065	0.032	20.742	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.867	0.910	24.062	0.156	0.156	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.014	0.016	19.152	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.017	0.024	20.387	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.015	-0.014	14.987	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.003	-0.011	12.918	0.043	0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.013	0.010	8.405	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.007	0.010	7.005	0.121	0.121	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.006	-0.028	4.644	-1.551	-1.457	-0.001	-0.049	-0.044	0.000
39	A	39	ASN	0	0.023	0.003	2.691	-0.585	1.077	0.342	-0.799	-1.205	-0.004
40	A	40	ASP	-1	-0.832	-0.899	4.515	1.141	1.334	-0.001	-0.009	-0.183	0.000
41	A	41	ALA	0	0.048	0.038	6.711	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.068	-0.045	9.939	0.107	0.107	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.818	0.915	7.540	-1.448	-1.448	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.841	0.920	10.376	-0.351	-0.351	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.010	-0.001	9.104	0.115	0.115	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.014	10.262	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.002	0.003	11.237	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.869	0.922	13.748	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.029	0.030	15.257	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.024	0.014	16.039	0.046	0.046	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.910	-0.968	17.275	0.032	0.032	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.032	-0.028	21.134	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	0.041	22.047	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.010	-0.025	24.365	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.019	0.003	27.743	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.013	-0.011	29.724	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.781	-0.901	32.008	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.053	-0.031	32.791	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.038	-0.015	34.720	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.010	0.006	37.606	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.058	0.011	34.446	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.036	-0.017	35.204	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.053	-0.012	37.152	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.024	-0.027	30.808	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.055	-0.017	32.207	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.008	0.017	29.167	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.023	-0.018	24.394	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.037	-0.009	25.480	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.030	0.001	19.584	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.058	-0.026	21.529	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.048	0.003	13.872	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.063	0.044	19.283	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.032	-0.013	20.208	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.009	20.235	0.041	0.041	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.034	0.008	21.349	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.001	17.152	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.003	-0.006	20.153	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.045	0.033	19.412	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.032	-0.006	19.243	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.002	-0.010	15.719	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.829	0.909	16.840	0.045	0.045	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.829	-0.902	15.065	0.201	0.201	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.007	-0.004	14.211	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.854	-0.940	14.013	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.010	-0.003	12.408	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.013	-0.002	14.035	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.010	0.000	17.401	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.014	12.744	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.013	0.028	16.094	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.030	-0.019	10.178	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.035	-0.013	14.006	0.093	0.093	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.056	-0.015	13.753	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.048	-0.023	15.701	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.020	0.015	16.773	0.032	0.032	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.009	0.002	13.432	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.055	-0.026	10.782	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.064	0.041	8.608	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.005	0.016	8.792	-0.354	-0.354	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.021	-0.007	11.334	0.122	0.122	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.005	-0.010	13.698	0.031	0.031	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.003	0.002	16.309	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.014	-0.008	16.996	0.080	0.080	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.815	-0.896	18.693	-0.225	-0.225	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.029	-0.005	16.818	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.033	-0.015	20.083	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.011	0.003	20.181	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.005	-0.004	24.292	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.050	0.017	27.693	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.015	0.010	30.353	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.046	0.016	33.731	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.979	0.989	34.252	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.042	-0.009	35.720	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.041	0.024	36.701	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.024	0.011	38.579	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.065	-0.030	40.776	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.029	0.011	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.026	-0.013	37.443	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.020	0.007	39.486	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.009	-0.003	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.033	38.509	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.072	-0.029	35.118	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.008	-0.008	31.981	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.007	-0.016	27.910	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.075	0.042	26.007	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	-0.004	19.428	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.004	0.009	18.360	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.045	0.013	16.568	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.038	-0.004	13.457	0.046	0.046	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.010	-0.004	10.764	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	-0.011	8.830	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.014	-0.004	6.930	0.155	0.155	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.008	0.020	3.782	-0.508	-0.344	0.001	-0.036	-0.130	0.000
133	A	133	GLY	0	-0.002	-0.010	7.177	0.479	0.479	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.026	-0.015	10.053	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.839	-0.914	6.902	2.250	2.250	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.014	-0.018	6.517	-0.518	-0.518	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.806	0.902	2.385	-2.685	-1.364	3.466	-1.283	-3.505	0.005
138	A	138	GLN	0	0.004	-0.007	4.276	-2.169	-2.251	-0.003	0.304	-0.219	0.000
139	A	139	VAL	0	-0.015	0.006	4.706	-0.086	0.053	-0.001	-0.012	-0.126	0.000
140	A	140	GLU	-1	-0.878	-0.935	6.759	0.156	0.156	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.777	0.870	9.373	0.912	0.912	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.003	-0.012	13.089	0.055	0.055	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.006	0.020	16.383	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.018	-0.019	18.970	0.034	0.034	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.017	-0.015	22.387	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.011	-0.019	25.223	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.013	0.000	28.860	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.006	-0.022	32.265	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.045	0.004	35.922	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.792	-0.887	39.172	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.049	0.025	42.060	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.018	-0.006	45.133	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.011	0.000	47.908	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.781	-0.870	51.403	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.038	-0.022	54.294	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.011	0.004	55.172	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.001	-0.030	59.166	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.040	-0.028	60.126	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.820	-0.886	60.511	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.014	-0.002	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.083	-0.048	58.254	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.020	0.004	59.860	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.001	-0.004	60.972	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.006	0.003	63.702	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.045	0.026	65.533	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.032	-0.014	67.215	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.012	0.020	70.811	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.854	0.927	73.431	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.005	0.015	75.951	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.009	0.000	79.079	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.033	0.007	82.175	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.020	0.010	85.374	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.049	0.019	88.045	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.021	0.008	91.388	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.015	-0.022	87.636	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.851	0.927	89.775	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.027	0.028	84.599	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.019	-0.026	81.405	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.904	-0.924	78.830	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.078	-0.060	75.550	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.043	0.020	69.044	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.865	0.915	71.201	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.008	0.012	65.930	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.001	0.017	64.667	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.001	-0.007	61.491	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.029	-0.024	56.861	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.021	0.016	53.866	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.004	0.002	51.714	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.001	-0.014	49.180	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.016	-0.007	43.921	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.770	-0.868	44.315	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.008	0.008	46.245	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.098	-0.071	44.702	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.794	0.903	44.184	0.028	0.028	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.792	0.875	49.816	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.014	0.006	53.139	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.001	0.000	55.252	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.012	-0.011	57.801	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.842	0.917	60.858	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.036	0.027	63.742	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.013	-0.012	64.219	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.861	-0.927	65.302	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.041	-0.046	69.002	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.027	0.014	71.091	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.012	-0.016	73.496	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.034	-0.003	76.810	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.016	-0.022	79.196	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.841	-0.920	81.487	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.037	-0.031	81.035	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.047	-0.021	83.535	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.003	0.014	86.111	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.071	0.033	83.328	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.060	-0.039	83.946	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.039	-0.010	86.438	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.016	-0.018	80.794	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.075	-0.031	81.727	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.025	0.018	78.061	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.022	-0.005	73.833	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.064	-0.016	74.425	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.063	0.010	68.611	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.048	-0.024	68.897	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.053	0.007	58.535	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.065	0.042	63.910	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.029	-0.008	64.882	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	0.009	0.013	64.980	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.008	-0.005	67.775	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.004	0.010	64.769	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.005	-0.012	67.627	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.049	0.041	67.143	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.024	-0.006	66.125	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.009	-0.012	61.443	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.837	0.910	62.766	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.834	-0.908	56.767	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.022	-0.005	58.190	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.789	-0.893	55.541	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.042	0.020	51.550	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.002	-0.011	53.561	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.045	-0.018	54.846	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.041	0.031	55.546	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.012	0.016	55.966	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.026	0.018	50.777	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.003	-0.010	51.003	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.009	0.005	45.588	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.062	-0.040	46.178	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.039	0.025	48.542	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.012	0.004	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.007	-0.015	44.648	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.045	0.034	48.121	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.042	-0.017	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.019	-0.004	52.521	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.023	-0.024	55.350	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.005	-0.010	58.384	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.009	0.003	60.050	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.822	-0.905	63.273	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.034	-0.005	65.105	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.023	-0.014	67.184	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.006	0.002	69.180	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.032	0.004	72.926	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.020	0.011	76.670	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.024	0.010	79.377	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.048	0.024	82.419	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.934	0.976	82.886	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.034	-0.022	84.167	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.068	0.045	87.029	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.008	0.005	88.364	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.044	-0.035	89.444	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.008	0.005	90.233	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.004	-0.002	87.409	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.002	0.010	89.464	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.018	0.016	89.372	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.054	0.034	88.567	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.025	-0.020	83.950	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.003	-0.019	81.529	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.001	-0.012	76.892	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.073	0.039	75.607	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.019	-0.003	69.023	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.008	0.001	67.853	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.006	-0.007	65.534	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.016	0.011	62.645	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.015	0.005	58.626	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.024	-0.001	56.419	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.011	-0.004	53.724	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.005	0.010	48.159	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.002	-0.015	51.278	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.047	-0.028	47.742	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.844	-0.915	46.326	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.054	-0.031	46.830	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.815	0.901	45.491	0.042	0.042	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.019	-0.019	50.396	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.027	0.005	53.622	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.830	-0.932	56.016	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.806	0.886	57.628	0.027	0.027	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.011	0.001	62.396	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.029	0.004	65.528	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.015	-0.013	68.189	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.020	-0.015	71.546	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.017	-0.027	74.501	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.008	-0.004	78.024	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.023	0.026	81.448	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.048	-0.007	85.127	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.855	-0.939	88.270	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.024	-0.013	90.909	0.000	0.000	0.000	0.000	0.000	0.000

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