FMO DATABASE

FMODB ID: 4J7GN

Calculation Name: 4DK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DK1

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-24

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2840632.200972
FMO2-HF: Nuclear repulsion	2736636.24098
FMO2-HF: Total energy	-103995.959992
FMO2-MP2: Total energy	-104304.808209

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:34:THR)

Summations of interaction energy for fragment #1(A:34:THR)

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.
1.076	3.308	-0.03	-1.178	-1.024	0

Interaction energy analysis for fragmet #1(A:34:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.110 / q_NPA : -0.084

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].
3	A	36	GLU	-1	-0.854	-0.937	3.831	0.868	3.100	-0.030	-1.178	-1.024
4	A	37	VAL	0	0.003	0.009	7.353	-0.177	-0.177	0.000	0.000	0.000
5	A	38	LYS	1	0.797	0.896	10.965	0.474	0.474	0.000	0.000	0.000
6	A	39	ARG	1	0.948	0.967	11.649	0.921	0.921	0.000	0.000	0.000
7	A	40	GLY	0	0.064	0.021	14.680	0.129	0.129	0.000	0.000	0.000
8	A	41	ASN	0	-0.031	-0.017	13.167	0.073	0.073	0.000	0.000	0.000
9	A	42	ILE	0	0.021	0.025	14.410	-0.092	-0.092	0.000	0.000	0.000
10	A	43	GLU	-1	-0.827	-0.904	15.930	-0.458	-0.458	0.000	0.000	0.000
11	A	44	LYS	1	0.797	0.898	16.986	0.393	0.393	0.000	0.000	0.000
12	A	45	ASN	0	-0.035	-0.030	18.234	0.043	0.043	0.000	0.000	0.000
13	A	46	VAL	0	0.042	0.030	21.180	-0.001	-0.001	0.000	0.000	0.000
14	A	47	VAL	0	0.024	-0.009	21.437	-0.011	-0.011	0.000	0.000	0.000
15	A	48	ALA	0	-0.027	0.001	24.411	0.008	0.008	0.000	0.000	0.000
16	A	49	THR	0	0.026	0.009	27.670	-0.005	-0.005	0.000	0.000	0.000
17	A	50	GLY	0	-0.032	-0.013	29.633	0.007	0.007	0.000	0.000	0.000
18	A	51	SER	0	-0.015	-0.003	32.359	0.006	0.006	0.000	0.000	0.000
19	A	52	ILE	0	-0.072	-0.034	35.372	-0.003	-0.003	0.000	0.000	0.000
20	A	53	GLU	-1	-0.755	-0.867	37.079	-0.093	-0.093	0.000	0.000	0.000
21	A	54	SER	0	-0.052	-0.039	40.578	-0.002	-0.002	0.000	0.000	0.000
22	A	55	ILE	0	0.026	0.023	42.279	0.001	0.001	0.000	0.000	0.000
23	A	56	ASN	0	-0.010	-0.047	44.330	0.005	0.005	0.000	0.000	0.000
24	A	57	THR	0	0.030	0.032	46.361	0.000	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.010	0.012	49.584	0.000	0.000	0.000	0.000	0.000
26	A	59	ASP	-1	-0.818	-0.872	53.046	-0.057	-0.057	0.000	0.000	0.000
27	A	60	VAL	0	0.035	-0.005	55.506	0.000	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.022	-0.007	59.087	0.001	0.001	0.000	0.000	0.000
29	A	62	ALA	0	-0.011	0.002	62.502	0.000	0.000	0.000	0.000	0.000
30	A	63	GLN	0	0.025	0.011	65.572	0.001	0.001	0.000	0.000	0.000
31	A	64	VAL	0	-0.018	0.000	67.999	0.001	0.001	0.000	0.000	0.000
32	A	65	SER	0	0.015	0.010	69.759	-0.001	-0.001	0.000	0.000	0.000
33	A	66	GLY	0	0.046	0.014	71.252	0.000	0.000	0.000	0.000	0.000
34	A	67	LYS	1	0.821	0.917	70.838	0.027	0.027	0.000	0.000	0.000
35	A	68	ILE	0	0.042	0.040	66.163	0.000	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.078	-0.052	69.827	0.002	0.002	0.000	0.000	0.000
37	A	70	LYS	1	0.798	0.896	68.569	0.032	0.032	0.000	0.000	0.000
38	A	71	LEU	0	-0.009	0.003	61.940	-0.001	-0.001	0.000	0.000	0.000
39	A	72	TYR	0	-0.038	-0.042	63.813	0.001	0.001	0.000	0.000	0.000
40	A	73	VAL	0	-0.035	-0.006	58.455	0.000	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.927	0.941	57.202	0.040	0.040	0.000	0.000	0.000
42	A	75	LEU	0	-0.008	-0.036	52.808	-0.001	-0.001	0.000	0.000	0.000
43	A	76	GLY	0	0.136	0.105	51.560	-0.002	-0.002	0.000	0.000	0.000
44	A	77	GLN	0	-0.096	-0.021	52.376	0.002	0.002	0.000	0.000	0.000
45	A	78	GLN	0	0.052	0.021	50.081	-0.004	-0.004	0.000	0.000	0.000
46	A	79	VAL	0	-0.010	-0.016	54.041	0.003	0.003	0.000	0.000	0.000
47	A	80	LYS	1	0.871	0.920	55.636	0.043	0.043	0.000	0.000	0.000
48	A	81	LYN	0	0.055	0.021	57.329	0.002	0.002	0.000	0.000	0.000
49	A	82	GLY	0	0.053	0.010	59.591	0.002	0.002	0.000	0.000	0.000
50	A	83	ASP	-1	-0.860	-0.860	61.002	-0.043	-0.043	0.000	0.000	0.000
51	A	84	LEU	0	0.018	0.033	63.016	0.000	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.032	-0.014	59.443	-0.001	-0.001	0.000	0.000	0.000
53	A	86	ALA	0	-0.076	-0.026	63.537	0.000	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.824	-0.877	65.968	-0.032	-0.032	0.000	0.000	0.000
55	A	88	ILE	0	0.074	0.040	67.493	0.000	0.000	0.000	0.000	0.000
56	A	89	ASP	-1	-0.870	-0.936	70.827	-0.027	-0.027	0.000	0.000	0.000
57	A	90	PRO	0	0.067	0.026	74.523	0.000	0.000	0.000	0.000	0.000
58	A	91	ALA	0	0.021	0.012	76.171	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.023	-0.005	79.421	0.000	0.000	0.000	0.000	0.000
60	A	93	TYR	0	0.002	-0.003	75.156	0.000	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.911	-0.951	79.293	-0.027	-0.027	0.000	0.000	0.000
62	A	95	ALA	0	-0.051	-0.031	81.469	0.000	0.000	0.000	0.000	0.000
63	A	96	ASP	-1	-0.892	-0.954	81.658	-0.026	-0.026	0.000	0.000	0.000
64	A	97	TYR	0	-0.017	-0.006	81.294	0.000	0.000	0.000	0.000	0.000
65	A	98	GLN	0	-0.008	0.002	83.438	0.000	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.009	-0.003	86.788	0.000	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.022	0.004	84.705	0.000	0.000	0.000	0.000	0.000
68	A	101	GLN	0	-0.018	-0.006	85.382	0.000	0.000	0.000	0.000	0.000
69	A	102	ALA	0	0.002	0.002	87.651	0.000	0.000	0.000	0.000	0.000
70	A	103	ASN	0	-0.037	-0.018	90.145	0.000	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.050	0.038	86.295	0.000	0.000	0.000	0.000	0.000
72	A	105	ALA	0	0.004	0.004	90.188	0.000	0.000	0.000	0.000	0.000
73	A	106	SER	0	-0.027	-0.018	92.597	0.000	0.000	0.000	0.000	0.000
74	A	107	THR	0	0.009	-0.004	91.436	0.000	0.000	0.000	0.000	0.000
75	A	108	GLN	0	-0.011	0.009	89.045	0.000	0.000	0.000	0.000	0.000
76	A	109	GLU	-1	-0.826	-0.894	93.270	-0.020	-0.020	0.000	0.000	0.000
77	A	110	GLN	0	0.025	0.013	96.786	0.000	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.003	-0.009	94.587	0.000	0.000	0.000	0.000	0.000
79	A	112	GLN	0	-0.020	-0.008	93.708	0.000	0.000	0.000	0.000	0.000
80	A	113	ARG	1	0.856	0.903	96.918	0.020	0.020	0.000	0.000	0.000
81	A	114	TYR	0	-0.046	-0.035	99.449	0.000	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.921	0.976	94.139	0.023	0.023	0.000	0.000	0.000
83	A	116	LEU	0	-0.034	-0.024	98.855	0.000	0.000	0.000	0.000	0.000
84	A	117	LEU	0	0.001	0.024	102.201	0.001	0.001	0.000	0.000	0.000
85	A	118	VAL	0	-0.037	-0.009	101.284	0.000	0.000	0.000	0.000	0.000
86	A	119	ALA	0	-0.039	-0.036	101.564	0.000	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.866	-0.909	103.574	-0.018	-0.018	0.000	0.000	0.000
88	A	121	GLN	0	-0.113	-0.075	106.695	0.000	0.000	0.000	0.000	0.000
89	A	122	ALA	0	-0.001	-0.004	107.457	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.003	-0.003	104.559	0.000	0.000	0.000	0.000	0.000
91	A	124	SER	0	0.034	-0.020	104.349	-0.001	-0.001	0.000	0.000	0.000
92	A	125	LYS	1	1.009	1.012	97.529	0.022	0.022	0.000	0.000	0.000
93	A	126	GLN	0	-0.032	-0.005	99.868	0.000	0.000	0.000	0.000	0.000
94	A	127	GLN	0	0.080	0.039	99.778	0.000	0.000	0.000	0.000	0.000
95	A	128	TYR	0	0.005	0.018	95.792	0.000	0.000	0.000	0.000	0.000
96	A	129	ALA	0	-0.026	-0.008	95.443	0.000	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.852	-0.936	94.813	-0.022	-0.022	0.000	0.000	0.000
98	A	131	ALA	0	-0.025	-0.006	95.662	0.000	0.000	0.000	0.000	0.000
99	A	132	ASN	0	0.000	-0.013	90.984	0.000	0.000	0.000	0.000	0.000
100	A	133	ALA	0	-0.006	0.010	90.908	-0.001	-0.001	0.000	0.000	0.000
101	A	134	ALA	0	0.048	0.017	90.548	0.000	0.000	0.000	0.000	0.000
102	A	135	TYR	0	-0.009	0.002	88.850	0.000	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.011	-0.015	85.938	-0.001	-0.001	0.000	0.000	0.000
104	A	137	GLN	0	-0.023	-0.011	86.058	0.000	0.000	0.000	0.000	0.000
105	A	138	SER	0	0.030	0.001	86.269	0.000	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.937	0.981	82.735	0.029	0.029	0.000	0.000	0.000
107	A	140	ALA	0	-0.012	-0.009	81.852	-0.001	-0.001	0.000	0.000	0.000
108	A	141	ALA	0	0.023	0.009	81.644	-0.001	-0.001	0.000	0.000	0.000
109	A	142	VAL	0	0.036	0.020	82.491	0.000	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.900	-0.956	77.316	-0.033	-0.033	0.000	0.000	0.000
111	A	144	GLN	0	-0.022	-0.004	77.202	-0.001	-0.001	0.000	0.000	0.000
112	A	145	ALA	0	0.027	0.009	77.513	-0.001	-0.001	0.000	0.000	0.000
113	A	146	ARG	1	0.866	0.935	76.786	0.031	0.031	0.000	0.000	0.000
114	A	147	ILE	0	-0.012	0.000	72.627	-0.001	-0.001	0.000	0.000	0.000
115	A	148	ASN	0	-0.032	-0.026	73.718	-0.001	-0.001	0.000	0.000	0.000
116	A	149	LEU	0	0.043	0.028	74.693	0.000	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.881	0.942	68.824	0.039	0.039	0.000	0.000	0.000
118	A	151	TYR	0	-0.049	-0.019	69.070	-0.002	-0.002	0.000	0.000	0.000
119	A	152	THR	0	0.047	0.027	69.518	-0.001	-0.001	0.000	0.000	0.000
120	A	153	LYS	1	0.762	0.873	69.213	0.033	0.033	0.000	0.000	0.000
121	A	154	ILE	0	0.008	-0.007	63.046	-0.001	-0.001	0.000	0.000	0.000
122	A	155	THR	0	-0.026	-0.040	62.447	-0.001	-0.001	0.000	0.000	0.000
123	A	156	SER	0	-0.025	-0.027	57.060	-0.001	-0.001	0.000	0.000	0.000
124	A	157	PRO	0	-0.020	-0.027	56.980	-0.001	-0.001	0.000	0.000	0.000
125	A	158	ILE	0	-0.018	0.003	52.621	-0.001	-0.001	0.000	0.000	0.000
126	A	159	ASP	-1	-0.939	-0.951	54.226	-0.062	-0.062	0.000	0.000	0.000
127	A	160	GLY	0	0.057	0.019	51.621	-0.003	-0.003	0.000	0.000	0.000
128	A	161	THR	0	-0.096	-0.062	49.458	0.002	0.002	0.000	0.000	0.000
129	A	162	VAL	0	-0.004	0.005	51.499	-0.001	-0.001	0.000	0.000	0.000
130	A	163	ILE	0	-0.001	0.020	48.088	0.000	0.000	0.000	0.000	0.000
131	A	164	SER	0	0.034	0.006	50.895	0.002	0.002	0.000	0.000	0.000
132	A	165	THR	0	-0.013	-0.021	53.487	0.000	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.042	-0.017	55.830	0.002	0.002	0.000	0.000	0.000
134	A	167	VAL	0	-0.012	0.012	58.086	0.002	0.002	0.000	0.000	0.000
135	A	168	SER	0	0.058	0.006	61.653	0.000	0.000	0.000	0.000	0.000
136	A	169	GLU	-1	-0.685	-0.851	64.336	-0.031	-0.031	0.000	0.000	0.000
137	A	170	GLY	0	-0.015	0.010	67.651	0.001	0.001	0.000	0.000	0.000
138	A	171	GLN	0	-0.108	-0.020	62.827	0.001	0.001	0.000	0.000	0.000
139	A	172	THR	0	0.024	0.016	68.156	-0.001	-0.001	0.000	0.000	0.000
140	A	173	VAL	0	-0.059	-0.043	65.402	0.000	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.010	-0.025	67.317	0.002	0.002	0.000	0.000	0.000
142	A	175	SER	0	0.026	0.034	66.960	-0.001	-0.001	0.000	0.000	0.000
143	A	176	ASN	0	-0.025	-0.024	68.076	0.001	0.001	0.000	0.000	0.000
144	A	177	GLN	0	0.020	-0.016	65.987	-0.001	-0.001	0.000	0.000	0.000
145	A	178	THR	0	-0.031	0.001	63.003	-0.001	-0.001	0.000	0.000	0.000
146	A	179	THR	0	-0.023	0.004	61.153	0.000	0.000	0.000	0.000	0.000
147	A	180	PRO	0	0.063	0.031	61.876	0.000	0.000	0.000	0.000	0.000
148	A	181	THR	0	-0.057	-0.023	56.416	-0.001	-0.001	0.000	0.000	0.000
149	A	182	ILE	0	-0.040	-0.036	59.137	0.002	0.002	0.000	0.000	0.000
150	A	183	ILE	0	-0.034	-0.005	56.771	0.001	0.001	0.000	0.000	0.000
151	A	184	LYS	1	0.884	0.921	50.842	0.060	0.060	0.000	0.000	0.000
152	A	185	VAL	0	-0.057	-0.032	52.565	0.001	0.001	0.000	0.000	0.000
153	A	186	ALA	0	-0.019	-0.008	48.160	-0.001	-0.001	0.000	0.000	0.000
154	A	187	ASP	-1	-0.827	-0.918	47.400	-0.080	-0.080	0.000	0.000	0.000
155	A	188	LEU	0	-0.011	-0.004	44.378	-0.003	-0.003	0.000	0.000	0.000
156	A	189	SER	0	-0.027	0.010	43.598	-0.001	-0.001	0.000	0.000	0.000
157	A	190	LYS	1	0.849	0.881	41.063	0.113	0.113	0.000	0.000	0.000
158	A	191	MET	0	-0.005	0.023	38.614	0.007	0.007	0.000	0.000	0.000
159	A	192	ARG	1	0.812	0.875	38.055	0.100	0.100	0.000	0.000	0.000
160	A	193	ILE	0	-0.056	-0.009	31.510	0.007	0.007	0.000	0.000	0.000
161	A	194	LYS	1	0.865	0.916	35.862	0.095	0.095	0.000	0.000	0.000
162	A	195	PRO	0	-0.023	-0.014	30.941	0.005	0.005	0.000	0.000	0.000
163	A	196	GLU	-1	-0.838	-0.897	32.765	-0.122	-0.122	0.000	0.000	0.000
164	A	197	ILE	0	-0.031	0.007	29.601	-0.007	-0.007	0.000	0.000	0.000
165	A	198	SER	0	0.025	-0.013	30.346	0.018	0.018	0.000	0.000	0.000
166	A	199	GLU	-1	-0.915	-0.953	31.533	-0.129	-0.129	0.000	0.000	0.000
167	A	200	GLY	0	-0.005	0.014	29.584	0.002	0.002	0.000	0.000	0.000
168	A	201	ASP	-1	-0.926	-0.980	26.781	-0.224	-0.224	0.000	0.000	0.000
169	A	202	ILE	0	0.097	0.043	28.649	-0.008	-0.008	0.000	0.000	0.000
170	A	203	THR	0	-0.053	-0.008	30.993	-0.002	-0.002	0.000	0.000	0.000
171	A	204	LYS	1	0.709	0.828	26.871	0.219	0.219	0.000	0.000	0.000
172	A	205	VAL	0	0.119	0.068	28.174	0.006	0.006	0.000	0.000	0.000
173	A	206	LYS	1	0.890	0.953	30.152	0.215	0.215	0.000	0.000	0.000
174	A	207	ALA	0	0.034	0.024	32.383	-0.004	-0.004	0.000	0.000	0.000
175	A	208	GLY	0	0.024	0.003	33.100	-0.005	-0.005	0.000	0.000	0.000
176	A	209	GLN	0	0.000	0.004	27.825	-0.004	-0.004	0.000	0.000	0.000
177	A	210	ASP	-1	-0.801	-0.893	26.070	-0.253	-0.253	0.000	0.000	0.000
178	A	211	VAL	0	-0.013	-0.003	26.126	-0.018	-0.018	0.000	0.000	0.000
179	A	212	THR	0	-0.066	-0.039	23.207	0.015	0.015	0.000	0.000	0.000
180	A	213	PHE	0	0.055	0.018	25.757	-0.002	-0.002	0.000	0.000	0.000
181	A	214	THR	0	-0.041	-0.032	25.297	0.009	0.009	0.000	0.000	0.000
182	A	215	ILE	0	0.055	0.020	27.851	0.002	0.002	0.000	0.000	0.000
183	A	216	LEU	0	0.026	0.026	28.634	-0.005	-0.005	0.000	0.000	0.000
184	A	217	SER	0	-0.075	-0.045	30.352	0.009	0.009	0.000	0.000	0.000
185	A	218	ASP	-1	-0.839	-0.912	30.745	-0.102	-0.102	0.000	0.000	0.000
186	A	219	ASN	0	0.007	0.022	25.441	-0.005	-0.005	0.000	0.000	0.000
187	A	220	LYS	1	0.838	0.928	25.424	0.087	0.087	0.000	0.000	0.000
188	A	221	THR	0	0.039	-0.019	25.920	0.005	0.005	0.000	0.000	0.000
189	A	222	VAL	0	-0.051	-0.004	22.635	-0.012	-0.012	0.000	0.000	0.000
190	A	223	TYR	0	-0.016	0.007	26.110	0.011	0.011	0.000	0.000	0.000
191	A	224	HIS	0	0.000	-0.006	26.981	-0.004	-0.004	0.000	0.000	0.000
192	A	225	ALA	0	-0.001	-0.008	28.340	0.019	0.019	0.000	0.000	0.000
193	A	226	LYS	1	0.786	0.884	29.406	0.223	0.223	0.000	0.000	0.000
194	A	227	ILE	0	-0.011	0.001	30.348	0.009	0.009	0.000	0.000	0.000
195	A	228	ASP	-1	-0.897	-0.949	32.571	-0.137	-0.137	0.000	0.000	0.000
196	A	229	SER	0	-0.053	-0.038	36.253	0.007	0.007	0.000	0.000	0.000
197	A	230	VAL	0	-0.036	-0.011	34.695	-0.006	-0.006	0.000	0.000	0.000
198	A	231	ASP	-1	-0.749	-0.887	36.935	-0.106	-0.106	0.000	0.000	0.000
199	A	232	PRO	0	-0.131	-0.059	39.046	-0.005	-0.005	0.000	0.000	0.000
200	A	233	ALA	0	0.036	-0.003	40.801	0.005	0.005	0.000	0.000	0.000
201	A	234	THR	0	0.032	0.014	39.468	-0.003	-0.003	0.000	0.000	0.000
202	A	235	THR	0	0.067	0.052	37.742	0.005	0.005	0.000	0.000	0.000
203	A	236	THR	0	-0.068	-0.034	40.882	0.001	0.001	0.000	0.000	0.000
204	A	237	ILE	0	-0.126	-0.052	43.605	0.004	0.004	0.000	0.000	0.000
205	A	238	SER	0	-0.023	-0.026	42.406	0.003	0.003	0.000	0.000	0.000
206	A	239	ASP	-1	-0.882	-0.935	44.003	-0.087	-0.087	0.000	0.000	0.000
207	A	241	SER	0	-0.028	-0.037	39.098	0.002	0.002	0.000	0.000	0.000
208	A	242	ALA	0	-0.058	-0.040	36.028	-0.001	-0.001	0.000	0.000	0.000
209	A	243	VAL	0	0.002	0.023	36.040	0.000	0.000	0.000	0.000	0.000
210	A	244	TYR	0	0.053	0.029	32.524	-0.010	-0.010	0.000	0.000	0.000
211	A	245	TYR	0	-0.021	-0.029	34.960	0.009	0.009	0.000	0.000	0.000
212	A	246	TYR	0	-0.010	0.001	35.116	-0.008	-0.008	0.000	0.000	0.000
213	A	247	ALA	0	0.014	0.000	33.330	-0.002	-0.002	0.000	0.000	0.000
214	A	248	ASN	0	-0.013	0.006	34.354	-0.008	-0.008	0.000	0.000	0.000
215	A	249	ILE	0	0.042	0.024	30.994	-0.007	-0.007	0.000	0.000	0.000
216	A	250	ILE	0	-0.041	-0.004	35.360	0.006	0.006	0.000	0.000	0.000
217	A	251	VAL	0	0.019	-0.011	34.389	-0.008	-0.008	0.000	0.000	0.000
218	A	252	GLU	-1	-0.838	-0.902	37.595	-0.114	-0.114	0.000	0.000	0.000
219	A	253	ASN	0	-0.003	0.008	38.207	-0.007	-0.007	0.000	0.000	0.000
220	A	254	PRO	0	0.002	0.005	38.245	0.006	0.006	0.000	0.000	0.000
221	A	255	GLU	-1	-0.864	-0.928	40.511	-0.078	-0.078	0.000	0.000	0.000
222	A	256	HIS	1	0.829	0.880	42.371	0.076	0.076	0.000	0.000	0.000
223	A	257	VAL	0	-0.024	-0.001	36.618	0.001	0.001	0.000	0.000	0.000
224	A	258	LEU	0	0.016	0.021	34.280	0.003	0.003	0.000	0.000	0.000
225	A	259	ARG	1	0.902	0.935	38.148	0.085	0.085	0.000	0.000	0.000
226	A	260	ILE	0	0.034	-0.006	39.279	-0.005	-0.005	0.000	0.000	0.000
227	A	261	GLY	0	0.015	0.026	40.270	-0.002	-0.002	0.000	0.000	0.000
228	A	262	MET	0	-0.061	-0.027	35.499	-0.002	-0.002	0.000	0.000	0.000
229	A	263	THR	0	0.064	0.049	32.549	-0.002	-0.002	0.000	0.000	0.000
230	A	264	THR	0	-0.050	-0.037	30.112	-0.002	-0.002	0.000	0.000	0.000
231	A	265	GLU	-1	-0.809	-0.876	25.356	-0.185	-0.185	0.000	0.000	0.000
232	A	266	ASN	0	0.042	-0.003	26.109	-0.006	-0.006	0.000	0.000	0.000
233	A	267	ASN	0	-0.009	0.015	21.852	-0.011	-0.011	0.000	0.000	0.000
234	A	268	ILE	0	0.008	0.000	23.793	0.002	0.002	0.000	0.000	0.000
235	A	269	LYS	1	0.839	0.906	20.642	0.468	0.468	0.000	0.000	0.000
236	A	270	ILE	0	-0.042	-0.014	23.317	0.017	0.017	0.000	0.000	0.000
237	A	271	ALA	0	-0.067	-0.047	21.446	0.017	0.017	0.000	0.000	0.000
238	A	272	ASP	-1	-0.750	-0.857	20.771	-0.513	-0.513	0.000	0.000	0.000
239	A	273	VAL	0	-0.079	-0.019	20.105	0.054	0.054	0.000	0.000	0.000
240	A	274	GLN	0	-0.016	-0.017	19.179	-0.074	-0.074	0.000	0.000	0.000
241	A	275	ASN	0	-0.050	-0.038	18.827	0.001	0.001	0.000	0.000	0.000
242	A	276	VAL	0	-0.006	0.002	18.125	0.069	0.069	0.000	0.000	0.000
243	A	277	LEU	0	-0.038	-0.014	15.236	-0.067	-0.067	0.000	0.000	0.000
244	A	278	PHE	0	0.028	0.032	8.682	-0.021	-0.021	0.000	0.000	0.000
245	A	279	ILE	0	0.026	0.015	10.038	-0.081	-0.081	0.000	0.000	0.000
246	A	280	PRO	0	-0.002	0.000	5.627	0.063	0.063	0.000	0.000	0.000
247	A	281	ASN	0	-0.010	-0.018	7.625	0.472	0.472	0.000	0.000	0.000
248	A	282	LEU	0	-0.015	-0.012	9.182	0.141	0.141	0.000	0.000	0.000
249	A	283	ALA	0	0.059	0.055	11.697	0.108	0.108	0.000	0.000	0.000
250	A	284	VAL	0	-0.020	-0.014	14.471	0.011	0.011	0.000	0.000	0.000
251	A	285	GLN	0	-0.016	0.002	16.686	0.054	0.054	0.000	0.000	0.000
252	A	308	GLU	-1	-0.924	-0.970	19.347	-0.163	-0.163	0.000	0.000	0.000
253	A	309	ILE	0	-0.119	-0.056	18.784	0.015	0.015	0.000	0.000	0.000
254	A	310	GLY	0	0.049	0.022	18.949	-0.026	-0.026	0.000	0.000	0.000
255	A	311	VAL	0	-0.040	-0.028	19.321	0.032	0.032	0.000	0.000	0.000
256	A	312	GLN	0	0.015	-0.021	15.926	0.003	0.003	0.000	0.000	0.000
257	A	313	ASN	0	-0.038	0.039	14.503	-0.034	-0.034	0.000	0.000	0.000
258	A	314	ASP	-1	-0.834	-0.920	13.432	-0.671	-0.671	0.000	0.000	0.000
259	A	315	PHE	0	0.005	-0.012	11.834	0.184	0.184	0.000	0.000	0.000
260	A	316	GLN	0	-0.018	-0.038	7.958	0.084	0.084	0.000	0.000	0.000
261	A	317	THR	0	0.002	0.009	10.945	0.071	0.071	0.000	0.000	0.000
262	A	318	GLU	-1	-0.781	-0.876	13.167	-0.623	-0.623	0.000	0.000	0.000
263	A	319	VAL	0	-0.004	-0.004	14.766	0.074	0.074	0.000	0.000	0.000
264	A	320	LYS	1	0.795	0.886	17.325	0.392	0.392	0.000	0.000	0.000
265	A	321	SER	0	0.010	0.023	20.999	0.010	0.010	0.000	0.000	0.000
266	A	322	GLY	0	-0.049	-0.020	21.772	0.003	0.003	0.000	0.000	0.000
267	A	323	LEU	0	0.056	-0.008	17.410	-0.004	-0.004	0.000	0.000	0.000
268	A	324	THR	0	-0.057	-0.031	19.193	-0.011	-0.011	0.000	0.000	0.000
269	A	325	GLU	-1	-0.845	-0.923	14.733	-0.408	-0.408	0.000	0.000	0.000
270	A	326	GLY	0	-0.032	-0.012	14.074	0.051	0.051	0.000	0.000	0.000
271	A	327	GLU	-1	-0.847	-0.912	12.985	0.186	0.186	0.000	0.000	0.000
272	A	328	LYS	1	0.830	0.918	10.709	-0.098	-0.098	0.000	0.000	0.000
273	A	329	VAL	0	0.076	0.030	5.556	-0.021	-0.021	0.000	0.000	0.000
274	A	330	VAL	0	-0.011	-0.004	7.879	-0.164	-0.164	0.000	0.000	0.000
275	A	331	ILE	0	-0.036	-0.014	6.851	-0.135	-0.135	0.000	0.000	0.000
276	A	332	SER	0	-0.014	0.013	9.461	-0.072	-0.072	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)