FMO DATABASE

FMODB ID: YYJR2

Calculation Name: 1MWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MWK

Chain ID: A

ChEMBL ID:

UniProt ID: P11904

Base Structure: X-ray

Registration Date: 2023-06-19

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4633801.546109
FMO2-HF: Nuclear repulsion	4508671.016823
FMO2-HF: Total energy	-125130.529286
FMO2-MP2: Total energy	-125497.512058

3D Structure Molmil

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.
-11.834	-2.202	7.952	-5.295	-12.292	-0.036

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 : -0.030 / q_NPA : -0.015

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	VAL	0	-0.039	-0.018	2.523	-3.962	-1.410	2.224	-1.549	-3.228	-0.011
4	A	4	PHE	0	0.006	0.010	4.467	0.555	0.698	-0.001	-0.025	-0.118	0.000
5	A	5	ILE	0	-0.006	-0.025	7.494	0.037	0.037	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.736	-0.857	10.404	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.761	-0.864	13.821	-0.567	-0.567	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.095	0.053	15.612	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.003	-0.011	18.952	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.036	-0.026	21.009	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.089	-0.050	17.753	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.012	0.025	12.447	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.807	0.903	12.979	0.455	0.455	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.044	-0.022	7.332	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.031	0.010	7.574	0.293	0.293	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.044	-0.030	2.280	-1.581	-0.948	2.120	-0.709	-2.045	0.000
17	A	17	GLN	0	0.012	0.005	2.829	0.642	1.128	0.060	-0.154	-0.392	0.001
18	A	18	GLU	-1	-0.777	-0.852	2.556	-2.547	-0.619	0.768	-1.150	-1.546	-0.018
19	A	19	SER	0	-0.035	-0.035	4.785	-0.072	-0.006	-0.001	-0.005	-0.059	0.000
20	A	20	ASP	-1	-0.854	-0.900	6.907	0.425	0.425	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.035	0.025	7.754	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.079	-0.065	8.733	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.005	0.011	7.000	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.790	0.886	6.709	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.004	-0.015	7.700	-0.209	-0.209	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.010	0.000	9.815	0.131	0.131	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.019	-0.004	11.294	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.017	0.020	14.010	0.055	0.055	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.022	-0.005	15.934	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.022	-0.003	18.465	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.040	-0.016	20.641	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.014	-0.009	17.716	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.827	0.918	23.478	0.196	0.196	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.828	0.898	25.574	0.171	0.171	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.886	-0.953	27.039	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.003	0.019	25.142	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.035	0.022	25.507	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.024	0.013	27.161	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.046	-0.053	27.351	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.021	-0.015	29.488	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.019	0.016	28.466	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.844	-0.904	28.957	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.841	0.917	27.015	0.113	0.113	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.983	0.996	19.429	0.128	0.128	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.016	-0.001	22.819	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.015	0.010	15.868	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.015	0.000	20.455	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.058	-0.002	15.528	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.052	-0.033	20.231	0.040	0.040	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.027	0.022	17.624	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.070	-0.038	20.695	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.001	-0.006	23.168	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.849	-0.891	25.408	-0.167	-0.167	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.023	-0.018	24.290	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.050	-0.053	21.905	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.009	-0.013	22.280	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.004	-0.001	20.009	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.857	-0.919	21.983	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.026	0.016	23.948	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.009	0.006	25.151	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.014	0.003	26.791	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.080	0.024	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.875	-0.959	27.082	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.054	-0.034	29.590	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.005	0.011	23.809	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.005	0.010	26.500	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.006	0.003	25.722	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.038	-0.006	22.959	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.019	-0.015	26.120	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.082	0.031	25.325	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.009	0.007	25.085	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.015	0.001	18.083	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.031	0.030	18.783	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.065	-0.057	20.128	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.074	-0.040	21.987	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.725	-0.858	20.403	-0.310	-0.310	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.003	0.000	19.538	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.039	-0.009	16.747	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.036	0.022	14.971	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.021	-0.017	14.745	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.008	0.000	15.615	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.027	0.018	10.536	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.015	0.006	10.824	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.021	0.026	11.386	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.004	0.007	11.526	0.050	0.050	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.042	0.021	5.529	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.004	8.552	0.134	0.134	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.083	-0.059	10.782	0.115	0.115	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.040	-0.025	7.665	0.095	0.095	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.021	-0.011	9.738	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.011	0.005	2.928	-0.539	0.153	1.155	-0.327	-1.520	-0.001
92	A	92	PRO	0	-0.028	-0.009	4.698	-0.368	-0.272	-0.001	-0.013	-0.082	0.000
93	A	93	VAL	0	0.002	0.001	5.266	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.019	-0.029	3.259	-0.301	0.117	0.014	-0.111	-0.321	0.000
95	A	95	GLU	-1	-0.810	-0.896	5.326	-0.540	-0.540	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.030	0.007	2.299	-3.126	-1.323	1.612	-1.079	-2.336	-0.007
97	A	97	ASP	-1	-0.811	-0.902	3.635	0.787	1.555	0.004	-0.138	-0.635	0.000
98	A	98	ILE	0	0.011	0.001	5.312	-0.925	-1.004	-0.001	-0.025	0.105	0.000
99	A	99	VAL	0	0.011	0.012	7.850	0.460	0.460	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.059	-0.003	10.730	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.018	-0.026	13.370	0.070	0.070	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.019	-0.009	16.793	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.035	0.029	20.618	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.052	0.036	23.555	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.029	-0.025	25.371	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.898	-0.923	24.783	-0.193	-0.193	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.001	-0.015	19.034	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.019	0.011	23.896	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.788	-0.890	27.395	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.908	0.930	30.837	0.114	0.114	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.035	-0.007	33.416	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.003	0.002	30.788	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.012	0.001	29.199	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.032	0.017	24.390	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.028	0.006	26.168	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.004	-0.013	23.528	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.951	-0.959	23.819	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.001	-0.015	24.157	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.021	0.017	19.333	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.809	-0.894	19.526	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.880	0.952	20.180	0.190	0.190	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.800	0.895	15.867	0.469	0.469	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.820	0.894	15.603	0.175	0.175	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.017	-0.004	16.018	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.002	0.006	17.940	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.032	-0.005	12.798	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.824	0.923	12.034	0.399	0.399	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.769	0.890	15.733	0.366	0.366	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.972	0.988	15.389	0.210	0.210	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.003	0.002	13.952	0.042	0.042	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.009	0.016	16.081	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.004	-0.006	15.480	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	-0.024	18.360	0.025	0.025	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.030	-0.027	20.319	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.032	-0.005	16.446	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.908	-0.941	11.830	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.006	-0.019	11.791	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.051	0.027	4.169	-0.038	0.088	-0.001	-0.010	-0.115	0.000
139	A	139	THR	0	-0.060	-0.025	7.452	0.241	0.241	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.010	0.003	7.284	-0.261	-0.261	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.761	0.881	6.631	0.818	0.818	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.812	-0.908	7.612	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.049	-0.022	8.902	-0.294	-0.294	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.831	0.906	8.576	0.240	0.240	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.009	-0.010	13.320	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.024	0.011	13.437	0.047	0.047	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.010	0.004	17.359	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.864	-0.968	18.839	-0.333	-0.333	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.036	-0.038	19.464	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.015	-0.001	21.205	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.015	0.004	16.320	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.023	0.018	18.477	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.003	-0.008	19.950	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.034	-0.018	16.882	0.021	0.021	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.904	-0.959	17.765	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.039	0.017	20.534	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.001	-0.001	22.684	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.050	-0.020	18.812	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.956	-0.973	23.334	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.075	-0.012	26.624	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.849	-0.928	28.070	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.832	-0.912	27.514	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.061	-0.030	29.917	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.782	-0.836	31.865	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.021	-0.022	31.179	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.043	0.021	26.320	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.015	-0.005	29.803	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.008	-0.002	24.474	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.008	-0.013	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.812	-0.878	24.025	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.002	0.013	27.613	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.065	0.028	27.498	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.009	-0.019	27.830	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.067	-0.051	29.592	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.001	0.013	27.758	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	0.005	29.878	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.826	-0.918	25.362	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.051	-0.031	28.544	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.003	-0.002	26.736	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.022	-0.017	29.074	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.005	-0.008	24.608	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.006	0.015	28.072	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.021	26.680	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.797	0.871	23.496	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.028	-0.004	19.713	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.039	-0.018	23.206	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.007	-0.001	25.503	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.034	-0.008	24.206	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.030	-0.010	28.426	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.788	0.895	31.338	0.090	0.090	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.027	0.012	26.968	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.040	-0.027	30.620	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.058	0.034	30.490	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.811	-0.867	31.368	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.007	-0.010	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.083	-0.057	32.491	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.011	0.003	34.038	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.077	0.036	32.614	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.005	0.012	31.599	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.003	0.004	33.696	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.013	0.016	35.411	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	-0.003	37.706	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.004	-0.024	35.239	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.060	-0.044	37.916	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.062	0.036	40.142	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.010	0.001	40.724	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.867	0.928	36.033	0.105	0.105	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.901	-0.945	42.387	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.025	-0.004	45.449	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.007	-0.002	43.373	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.087	-0.032	46.603	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.027	-0.002	41.133	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.034	0.016	42.274	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.978	0.979	38.873	0.085	0.085	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.004	0.015	36.963	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.912	0.981	28.633	0.160	0.160	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.049	0.019	34.335	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.011	-0.025	36.415	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.005	-0.012	33.557	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.038	0.026	29.541	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.019	-0.001	34.785	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.034	0.008	37.897	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.832	-0.924	33.225	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.775	-0.846	35.685	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.014	-0.010	36.887	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.027	0.003	36.698	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.024	0.000	32.784	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	HIS	1	0.803	0.897	37.065	0.069	0.069	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.906	0.949	37.232	0.080	0.080	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.894	0.953	40.483	0.062	0.062	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.823	-0.905	42.747	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.052	0.008	44.826	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.043	0.028	47.102	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.057	-0.055	38.716	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.000	0.000	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.816	0.884	45.764	0.039	0.039	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.058	-0.031	45.638	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.777	0.896	38.318	0.069	0.069	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.033	-0.021	45.178	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.011	0.010	47.970	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.766	-0.890	51.292	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.783	-0.865	52.470	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.064	-0.030	54.185	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.859	0.908	49.702	0.054	0.054	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.016	0.007	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.026	-0.004	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.037	0.017	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.008	-0.012	44.947	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.027	-0.017	46.288	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.955	-0.973	47.322	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.007	0.008	46.999	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.029	0.001	41.675	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.037	-0.040	43.546	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.830	-0.899	45.597	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.013	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.001	-0.012	39.040	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.948	0.974	41.800	0.052	0.052	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.851	0.922	43.526	0.062	0.062	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.014	0.002	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.888	-0.957	39.176	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.018	0.010	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.769	0.872	38.090	0.097	0.097	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.038	0.023	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.005	-0.010	37.851	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.087	-0.056	40.478	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.004	0.011	35.222	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.007	-0.005	34.850	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.023	0.001	38.122	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.889	-0.922	37.747	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.034	-0.020	32.427	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.006	-0.014	37.599	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.010	0.011	37.617	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.028	0.003	34.548	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.078	-0.074	34.669	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.023	0.021	31.173	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.015	-0.007	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.012	0.016	24.681	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.050	-0.024	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.022	0.010	23.532	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.109	0.064	25.289	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.045	-0.034	26.284	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.022	-0.011	27.990	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.032	0.034	29.432	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.826	-0.903	31.410	-0.080	-0.080	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.092	-0.054	33.743	0.008	0.008	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.017	0.013	32.698	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.008	0.034	34.338	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.866	-0.936	35.913	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.010	0.002	39.643	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.035	0.001	34.831	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.820	0.932	37.381	0.053	0.053	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.922	0.963	38.959	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.032	-0.017	40.635	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.006	-0.037	37.128	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.099	-0.034	40.440	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.001	0.028	35.650	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.838	0.885	38.721	0.026	0.026	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.800	-0.915	36.891	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.853	-0.888	34.636	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.775	0.859	33.385	0.036	0.036	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.005	-0.002	33.266	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.032	0.022	28.023	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.823	0.852	28.786	0.082	0.082	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.033	0.016	23.359	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.035	-0.013	23.333	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.050	-0.032	19.106	0.034	0.034	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.055	-0.065	18.066	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.041	-0.027	17.203	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.025	-0.004	13.461	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.720	-0.808	14.901	-0.279	-0.279	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.004	0.013	15.759	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.030	-0.002	10.192	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.000	0.017	11.544	-0.134	-0.134	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.067	0.037	13.162	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.087	-0.052	11.851	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.032	-0.029	6.508	0.055	0.055	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.025	-0.025	10.320	0.088	0.088	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.049	-0.006	13.240	0.074	0.074	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.016	-0.011	11.493	0.074	0.074	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.076	-0.026	6.871	-0.116	-0.116	0.000	0.000	0.000	0.000

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