FMO DATABASE

FMODB ID: JVM69

Calculation Name: 1K0R-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1K0R

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIV3

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4083581.217911
FMO2-HF: Nuclear repulsion	3956449.341503
FMO2-HF: Total energy	-127131.876408
FMO2-MP2: Total energy	-127505.007768

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:-4:VAL)

Summations of interaction energy for fragment #1(A:-4:VAL)

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.
42.469	45.087	0.251	-1.258	-1.611	-0.005

Interaction energy analysis for fragmet #1(A:-4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.930

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	-2	ARG	1	0.951	0.976	2.815	45.626	48.244	0.251	-1.258	-1.611	-0.005
4	A	-1	ARG	1	0.991	0.996	5.649	25.523	25.523	0.000	0.000	0.000	0.000
5	A	0	HIS	0	0.028	0.016	9.302	-1.473	-1.473	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.031	-0.026	12.547	0.093	0.093	0.000	0.000	0.000	0.000
7	A	2	ASN	0	0.047	0.046	14.870	1.645	1.645	0.000	0.000	0.000	0.000
8	A	3	ILE	0	-0.001	-0.010	16.924	-0.191	-0.191	0.000	0.000	0.000	0.000
9	A	4	ASP	-1	-0.916	-0.972	17.875	-16.477	-16.477	0.000	0.000	0.000	0.000
10	A	5	MET	0	-0.003	0.007	19.916	0.757	0.757	0.000	0.000	0.000	0.000
11	A	6	ALA	0	0.027	0.016	20.830	0.371	0.371	0.000	0.000	0.000	0.000
12	A	7	ALA	0	-0.055	-0.019	22.697	0.413	0.413	0.000	0.000	0.000	0.000
13	A	8	LEU	0	-0.017	-0.021	24.956	0.434	0.434	0.000	0.000	0.000	0.000
14	A	9	HIS	0	0.043	0.009	23.097	0.525	0.525	0.000	0.000	0.000	0.000
15	A	10	ALA	0	-0.027	-0.005	25.886	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	11	ILE	0	-0.020	-0.015	26.815	0.126	0.126	0.000	0.000	0.000	0.000
17	A	12	GLU	-1	-0.904	-0.954	28.022	-10.484	-10.484	0.000	0.000	0.000	0.000
18	A	13	VAL	0	-0.035	-0.020	30.043	0.085	0.085	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.757	-0.839	31.385	-9.829	-9.829	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.793	0.861	31.122	9.952	9.952	0.000	0.000	0.000	0.000
21	A	16	GLY	0	-0.010	-0.009	35.020	0.247	0.247	0.000	0.000	0.000	0.000
22	A	17	ILE	0	-0.045	-0.006	35.370	0.206	0.206	0.000	0.000	0.000	0.000
23	A	18	SER	0	-0.019	-0.006	36.040	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	19	VAL	0	0.033	0.020	30.990	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	20	ASN	0	0.005	-0.011	32.888	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.887	-0.930	35.229	-8.053	-8.053	0.000	0.000	0.000	0.000
27	A	22	LEU	0	-0.007	-0.012	30.088	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	23	LEU	0	-0.041	-0.035	30.735	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	24	GLU	-1	-0.773	-0.868	33.431	-8.665	-8.665	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.024	-0.012	32.525	0.151	0.151	0.000	0.000	0.000	0.000
31	A	26	ILE	0	-0.024	-0.018	27.819	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	27	LYS	0	0.027	0.028	31.504	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	28	SER	0	0.000	0.008	33.699	0.265	0.265	0.000	0.000	0.000	0.000
34	A	29	ALA	0	-0.059	-0.023	31.922	0.112	0.112	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.015	-0.025	27.410	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	31	LEU	0	-0.008	0.022	31.702	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	32	THR	0	-0.018	-0.017	34.980	0.117	0.117	0.000	0.000	0.000	0.000
38	A	33	ALA	0	0.022	0.016	31.114	0.058	0.058	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.011	-0.024	31.628	0.096	0.096	0.000	0.000	0.000	0.000
40	A	35	ARG	1	0.880	0.945	33.568	8.062	8.062	0.000	0.000	0.000	0.000
41	A	36	HIS	0	-0.071	-0.042	34.854	0.170	0.170	0.000	0.000	0.000	0.000
42	A	37	THR	0	-0.059	-0.010	32.272	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.009	-0.001	33.412	0.405	0.405	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.051	0.018	34.622	-0.259	-0.259	0.000	0.000	0.000	0.000
45	A	40	HIS	0	-0.032	-0.008	36.281	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	41	GLN	0	-0.022	-0.015	37.951	0.124	0.124	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.063	-0.049	41.344	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	43	ASP	-1	-0.792	-0.881	42.646	-6.959	-6.959	0.000	0.000	0.000	0.000
49	A	44	ALA	0	0.006	-0.008	37.107	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.716	0.827	37.032	8.342	8.342	0.000	0.000	0.000	0.000
51	A	46	ILE	0	0.028	0.009	31.432	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.899	-0.939	32.952	-8.514	-8.514	0.000	0.000	0.000	0.000
53	A	48	ILE	0	-0.023	-0.009	27.642	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	49	ASP	-1	-0.771	-0.879	26.677	-11.313	-11.313	0.000	0.000	0.000	0.000
55	A	50	ARG	1	0.845	0.884	27.439	8.876	8.876	0.000	0.000	0.000	0.000
56	A	51	LYS	1	0.883	0.939	25.503	10.903	10.903	0.000	0.000	0.000	0.000
57	A	52	THR	0	-0.055	-0.038	22.203	-0.526	-0.526	0.000	0.000	0.000	0.000
58	A	53	GLY	0	0.036	0.015	22.201	-0.532	-0.532	0.000	0.000	0.000	0.000
59	A	54	VAL	0	-0.055	-0.030	21.838	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	55	VAL	0	-0.032	-0.016	24.249	0.488	0.488	0.000	0.000	0.000	0.000
61	A	56	ARG	1	0.944	0.984	26.787	10.140	10.140	0.000	0.000	0.000	0.000
62	A	57	VAL	0	-0.021	-0.004	28.551	0.257	0.257	0.000	0.000	0.000	0.000
63	A	58	ILE	0	-0.025	-0.017	31.051	0.018	0.018	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.001	0.010	34.633	0.204	0.204	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.807	0.895	36.890	7.319	7.319	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.856	-0.921	40.330	-7.034	-7.034	0.000	0.000	0.000	0.000
67	A	62	THR	0	-0.050	-0.039	43.500	0.087	0.087	0.000	0.000	0.000	0.000
68	A	63	ASP	-1	-0.926	-0.947	46.584	-6.236	-6.236	0.000	0.000	0.000	0.000
69	A	64	GLU	-1	-0.932	-0.962	48.689	-5.982	-5.982	0.000	0.000	0.000	0.000
70	A	65	ALA	0	-0.051	-0.027	50.133	0.037	0.037	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.072	0.049	49.657	0.099	0.099	0.000	0.000	0.000	0.000
72	A	67	ASN	0	-0.111	-0.074	47.166	0.046	0.046	0.000	0.000	0.000	0.000
73	A	68	LEU	0	-0.030	-0.006	41.420	-0.112	-0.112	0.000	0.000	0.000	0.000
74	A	69	ILE	0	0.021	0.014	44.169	0.128	0.128	0.000	0.000	0.000	0.000
75	A	70	SER	0	-0.014	0.009	41.055	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	71	GLU	-1	-0.768	-0.878	37.611	-7.975	-7.975	0.000	0.000	0.000	0.000
77	A	72	TRP	0	-0.028	-0.004	34.946	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	73	ASP	-1	-0.875	-0.937	28.838	-10.610	-10.610	0.000	0.000	0.000	0.000
79	A	74	ASP	-1	-0.792	-0.905	30.741	-9.308	-9.308	0.000	0.000	0.000	0.000
80	A	75	THR	0	-0.043	-0.034	25.421	-0.271	-0.271	0.000	0.000	0.000	0.000
81	A	76	PRO	0	-0.002	0.020	27.502	-0.321	-0.321	0.000	0.000	0.000	0.000
82	A	77	GLU	-1	-0.921	-0.964	24.973	-11.892	-11.892	0.000	0.000	0.000	0.000
83	A	78	GLY	0	-0.026	-0.019	24.717	0.242	0.242	0.000	0.000	0.000	0.000
84	A	79	PHE	0	0.030	0.032	25.822	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	80	GLY	0	0.024	-0.002	23.861	0.097	0.097	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.859	0.923	18.221	14.467	14.467	0.000	0.000	0.000	0.000
87	A	82	ILE	0	0.016	0.022	24.062	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	83	ALA	0	0.081	0.051	27.638	0.144	0.144	0.000	0.000	0.000	0.000
89	A	84	ALA	0	0.030	0.007	25.164	0.068	0.068	0.000	0.000	0.000	0.000
90	A	85	THR	0	-0.084	-0.048	23.121	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	86	THR	0	-0.006	0.005	25.840	0.063	0.063	0.000	0.000	0.000	0.000
92	A	87	ALA	0	0.000	0.009	29.076	0.211	0.211	0.000	0.000	0.000	0.000
93	A	88	ARG	1	0.976	0.978	21.774	13.227	13.227	0.000	0.000	0.000	0.000
94	A	89	GLN	0	0.074	0.023	28.652	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	90	VAL	0	0.022	0.010	31.077	0.188	0.188	0.000	0.000	0.000	0.000
96	A	91	MET	0	0.013	0.010	29.582	0.222	0.222	0.000	0.000	0.000	0.000
97	A	92	LEU	0	0.018	0.003	27.006	0.110	0.110	0.000	0.000	0.000	0.000
98	A	93	GLN	0	-0.016	-0.008	31.461	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	94	ARG	1	0.845	0.917	34.901	8.665	8.665	0.000	0.000	0.000	0.000
100	A	95	PHE	0	0.023	0.030	28.661	0.004	0.004	0.000	0.000	0.000	0.000
101	A	96	ARG	1	0.859	0.934	29.007	10.409	10.409	0.000	0.000	0.000	0.000
102	A	97	ASP	-1	-0.814	-0.880	34.503	-7.739	-7.739	0.000	0.000	0.000	0.000
103	A	98	ALA	0	0.046	0.022	37.278	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	99	GLU	-1	-0.814	-0.898	38.563	-7.396	-7.396	0.000	0.000	0.000	0.000
105	A	100	ASN	0	-0.066	-0.061	41.141	0.242	0.242	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.868	-0.914	36.070	-8.837	-8.837	0.000	0.000	0.000	0.000
107	A	102	ARG	1	0.812	0.876	38.905	8.071	8.071	0.000	0.000	0.000	0.000
108	A	103	THR	0	-0.015	-0.026	41.914	0.161	0.161	0.000	0.000	0.000	0.000
109	A	104	TYR	0	-0.055	-0.030	41.268	0.051	0.051	0.000	0.000	0.000	0.000
110	A	105	GLY	0	-0.001	-0.002	42.008	0.097	0.097	0.000	0.000	0.000	0.000
111	A	106	GLU	-1	-0.886	-0.950	42.560	-7.259	-7.259	0.000	0.000	0.000	0.000
112	A	107	PHE	0	-0.028	-0.002	45.015	0.048	0.048	0.000	0.000	0.000	0.000
113	A	108	SER	0	-0.013	0.000	46.612	0.078	0.078	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.002	-0.027	49.045	0.191	0.191	0.000	0.000	0.000	0.000
115	A	110	ARG	1	0.748	0.838	49.474	6.231	6.231	0.000	0.000	0.000	0.000
116	A	111	GLU	-1	-0.817	-0.906	52.650	-5.956	-5.956	0.000	0.000	0.000	0.000
117	A	112	GLY	0	0.002	-0.002	55.300	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	113	GLU	-1	-0.835	-0.896	53.937	-5.957	-5.957	0.000	0.000	0.000	0.000
119	A	114	ILE	0	-0.060	-0.034	58.232	0.086	0.086	0.000	0.000	0.000	0.000
120	A	115	VAL	0	0.047	0.034	57.018	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	116	ALA	0	-0.013	-0.023	60.212	0.121	0.121	0.000	0.000	0.000	0.000
122	A	117	GLY	0	0.025	0.008	60.643	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	118	VAL	0	-0.072	-0.022	62.334	0.108	0.108	0.000	0.000	0.000	0.000
124	A	119	ILE	0	0.007	0.030	63.044	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	120	GLN	0	0.021	0.004	60.358	0.079	0.079	0.000	0.000	0.000	0.000
126	A	121	ARG	1	0.984	0.983	63.631	4.822	4.822	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.742	-0.849	59.888	-5.454	-5.454	0.000	0.000	0.000	0.000
128	A	123	SER	0	0.032	0.011	63.300	0.021	0.021	0.000	0.000	0.000	0.000
129	A	124	ARG	1	0.860	0.919	58.307	5.580	5.580	0.000	0.000	0.000	0.000
130	A	125	ALA	0	-0.002	-0.003	61.000	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	126	ASN	0	-0.019	-0.024	62.607	0.063	0.063	0.000	0.000	0.000	0.000
132	A	127	ALA	0	-0.011	-0.002	65.652	0.060	0.060	0.000	0.000	0.000	0.000
133	A	128	ARG	1	0.872	0.938	61.334	5.188	5.188	0.000	0.000	0.000	0.000
134	A	129	GLY	0	0.038	0.026	65.166	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	130	LEU	0	-0.038	-0.006	60.486	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	131	VAL	0	0.021	0.020	64.520	0.036	0.036	0.000	0.000	0.000	0.000
137	A	132	VAL	0	0.024	0.018	59.442	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	133	VAL	0	-0.006	-0.008	60.649	0.095	0.095	0.000	0.000	0.000	0.000
139	A	134	ARG	1	0.922	0.980	57.287	5.353	5.353	0.000	0.000	0.000	0.000
140	A	135	ILE	0	0.008	-0.013	55.469	0.126	0.126	0.000	0.000	0.000	0.000
141	A	136	GLY	0	-0.021	-0.011	56.371	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	137	THR	0	-0.007	-0.018	51.598	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	138	GLU	-1	-0.827	-0.902	49.537	-6.458	-6.458	0.000	0.000	0.000	0.000
144	A	139	THR	0	-0.018	0.001	46.722	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	140	LYS	1	0.847	0.935	46.162	7.036	7.036	0.000	0.000	0.000	0.000
146	A	141	ALA	0	-0.047	-0.008	51.164	0.047	0.047	0.000	0.000	0.000	0.000
147	A	142	SER	0	0.033	0.025	51.183	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.952	-0.987	53.768	-5.582	-5.582	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.045	0.024	54.796	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	145	VAL	0	-0.029	-0.016	57.293	0.109	0.109	0.000	0.000	0.000	0.000
151	A	146	ILE	0	0.015	0.015	59.907	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	147	PRO	0	0.022	0.001	61.049	0.061	0.061	0.000	0.000	0.000	0.000
153	A	148	ALA	0	0.044	0.017	63.737	0.051	0.051	0.000	0.000	0.000	0.000
154	A	149	ALA	0	-0.023	-0.007	66.236	0.071	0.071	0.000	0.000	0.000	0.000
155	A	150	GLU	-1	-0.862	-0.905	63.222	-5.001	-5.001	0.000	0.000	0.000	0.000
156	A	151	GLN	0	-0.056	-0.037	66.138	0.057	0.057	0.000	0.000	0.000	0.000
157	A	152	VAL	0	0.006	-0.001	69.235	0.041	0.041	0.000	0.000	0.000	0.000
158	A	153	PRO	0	-0.025	-0.014	72.683	0.011	0.011	0.000	0.000	0.000	0.000
159	A	154	GLY	0	0.010	-0.007	75.694	0.048	0.048	0.000	0.000	0.000	0.000
160	A	155	GLU	-1	-0.777	-0.791	71.161	-4.548	-4.548	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.036	-0.042	74.124	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	157	TYR	0	-0.005	-0.056	69.003	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	158	GLU	-1	-0.853	-0.888	69.823	-4.388	-4.388	0.000	0.000	0.000	0.000
164	A	159	HIS	0	-0.010	-0.020	67.588	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	160	GLY	0	-0.024	-0.019	67.349	0.055	0.055	0.000	0.000	0.000	0.000
166	A	161	ASN	0	-0.023	0.001	68.512	0.025	0.025	0.000	0.000	0.000	0.000
167	A	162	ARG	1	0.937	0.964	64.687	4.854	4.854	0.000	0.000	0.000	0.000
168	A	163	LEU	0	0.002	0.009	65.152	0.075	0.075	0.000	0.000	0.000	0.000
169	A	164	ARG	1	0.865	0.905	64.636	4.703	4.703	0.000	0.000	0.000	0.000
170	A	165	CYS	0	-0.005	0.010	62.330	0.098	0.098	0.000	0.000	0.000	0.000
171	A	166	TYR	0	0.018	0.019	60.813	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	167	VAL	0	0.010	0.005	55.673	0.032	0.032	0.000	0.000	0.000	0.000
173	A	168	VAL	0	-0.048	-0.040	58.638	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	169	GLY	0	0.022	0.017	55.283	0.001	0.001	0.000	0.000	0.000	0.000
175	A	170	VAL	0	-0.058	-0.027	49.875	0.043	0.043	0.000	0.000	0.000	0.000
176	A	171	THR	0	-0.006	0.005	48.854	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	172	ARG	1	0.935	0.971	42.003	7.664	7.664	0.000	0.000	0.000	0.000
178	A	173	GLY	0	0.046	0.025	46.439	0.062	0.062	0.000	0.000	0.000	0.000
179	A	174	ALA	0	-0.041	-0.020	44.417	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	175	ARG	1	0.893	0.934	42.007	7.320	7.320	0.000	0.000	0.000	0.000
181	A	176	GLU	-1	-0.893	-0.942	44.898	-6.556	-6.556	0.000	0.000	0.000	0.000
182	A	177	PRO	0	-0.020	-0.012	46.429	0.057	0.057	0.000	0.000	0.000	0.000
183	A	178	LEU	0	-0.017	0.013	48.781	0.120	0.120	0.000	0.000	0.000	0.000
184	A	179	ILE	0	0.028	0.014	52.048	0.014	0.014	0.000	0.000	0.000	0.000
185	A	180	THR	0	-0.018	-0.007	54.497	0.124	0.124	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.041	-0.027	57.668	0.009	0.009	0.000	0.000	0.000	0.000
187	A	182	SER	0	-0.020	-0.050	60.793	0.085	0.085	0.000	0.000	0.000	0.000
188	A	183	ARG	1	0.768	0.816	64.252	4.693	4.693	0.000	0.000	0.000	0.000
189	A	184	THR	0	0.011	0.014	67.794	0.058	0.058	0.000	0.000	0.000	0.000
190	A	185	HIS	0	0.086	0.046	63.529	0.095	0.095	0.000	0.000	0.000	0.000
191	A	186	PRO	0	0.028	0.005	67.258	0.032	0.032	0.000	0.000	0.000	0.000
192	A	187	ASN	0	-0.016	-0.027	62.552	0.104	0.104	0.000	0.000	0.000	0.000
193	A	188	LEU	0	0.005	0.016	65.497	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	189	VAL	0	0.021	0.012	66.764	0.011	0.011	0.000	0.000	0.000	0.000
195	A	190	ARG	1	0.840	0.909	66.038	4.853	4.853	0.000	0.000	0.000	0.000
196	A	191	LYS	1	0.915	0.968	59.511	5.402	5.402	0.000	0.000	0.000	0.000
197	A	192	LEU	0	0.001	0.005	65.696	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	193	PHE	0	0.040	-0.002	68.651	0.034	0.034	0.000	0.000	0.000	0.000
199	A	194	SER	0	-0.003	-0.006	65.257	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	195	LEU	0	-0.060	-0.022	63.511	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	196	GLU	-1	-0.874	-0.912	67.233	-4.443	-4.443	0.000	0.000	0.000	0.000
202	A	197	VAL	0	-0.046	-0.026	70.432	0.086	0.086	0.000	0.000	0.000	0.000
203	A	198	PRO	0	0.013	0.010	68.832	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	199	GLU	-1	-0.751	-0.874	68.652	-4.460	-4.460	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.082	-0.042	67.422	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	201	ALA	0	-0.049	-0.015	64.849	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	202	ASP	-1	-0.867	-0.908	64.219	-4.799	-4.799	0.000	0.000	0.000	0.000
208	A	203	GLY	0	0.024	0.024	65.942	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	204	SER	0	-0.046	-0.051	67.226	0.053	0.053	0.000	0.000	0.000	0.000
210	A	205	VAL	0	-0.080	-0.049	70.537	0.097	0.097	0.000	0.000	0.000	0.000
211	A	206	GLU	-1	-0.781	-0.857	68.249	-4.784	-4.784	0.000	0.000	0.000	0.000
212	A	207	ILE	0	-0.012	-0.015	68.476	0.078	0.078	0.000	0.000	0.000	0.000
213	A	208	VAL	0	0.008	0.026	69.121	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	209	ALA	0	0.005	0.004	69.959	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	210	VAL	0	0.008	-0.010	70.577	0.036	0.036	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.040	0.008	72.080	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	212	ARG	1	0.811	0.865	69.779	4.625	4.625	0.000	0.000	0.000	0.000
218	A	213	GLU	-1	-0.797	-0.867	74.465	-4.141	-4.141	0.000	0.000	0.000	0.000
219	A	214	ALA	0	0.035	0.021	72.450	0.044	0.044	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.046	0.016	74.525	0.021	0.021	0.000	0.000	0.000	0.000
221	A	216	HIS	0	-0.072	-0.020	76.827	0.102	0.102	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.763	0.830	78.570	3.964	3.964	0.000	0.000	0.000	0.000
223	A	218	SER	0	0.029	-0.003	74.842	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	219	LYS	1	0.760	0.884	76.771	4.019	4.019	0.000	0.000	0.000	0.000
225	A	220	ILE	0	0.015	0.001	72.068	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.007	0.011	74.584	0.061	0.061	0.000	0.000	0.000	0.000
227	A	222	VAL	0	0.002	-0.009	73.455	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	223	ARG	1	0.870	0.920	71.142	4.586	4.586	0.000	0.000	0.000	0.000
229	A	224	SER	0	-0.021	-0.024	73.745	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	225	ASN	0	-0.024	-0.011	69.136	0.060	0.060	0.000	0.000	0.000	0.000
231	A	226	VAL	0	0.014	0.015	72.554	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	227	ALA	0	0.017	0.005	74.983	0.053	0.053	0.000	0.000	0.000	0.000
233	A	228	GLY	0	-0.001	-0.004	78.500	0.006	0.006	0.000	0.000	0.000	0.000
234	A	229	LEU	0	-0.021	0.009	74.430	0.041	0.041	0.000	0.000	0.000	0.000
235	A	230	ASN	0	0.010	0.000	78.414	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	231	ALA	0	0.086	0.046	76.074	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	232	LYS	1	0.885	0.919	77.177	3.909	3.909	0.000	0.000	0.000	0.000
238	A	233	GLY	0	-0.019	-0.015	79.577	0.004	0.004	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.024	0.016	75.377	0.006	0.006	0.000	0.000	0.000	0.000
240	A	235	CYS	0	0.005	0.008	75.210	-0.055	-0.055	0.000	0.000	0.000	0.000
241	A	236	ILE	0	-0.014	0.003	76.590	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	237	GLY	0	0.066	0.026	78.817	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	238	PRO	0	0.025	-0.001	79.229	0.065	0.065	0.000	0.000	0.000	0.000
244	A	239	MET	0	0.004	0.005	82.066	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	240	GLY	0	0.040	0.024	82.079	0.015	0.015	0.000	0.000	0.000	0.000
246	A	241	GLN	0	-0.037	-0.034	77.874	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	242	ARG	1	0.842	0.925	74.883	4.328	4.328	0.000	0.000	0.000	0.000
248	A	243	VAL	0	0.028	0.013	75.956	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	244	ARG	1	0.862	0.920	77.634	3.956	3.956	0.000	0.000	0.000	0.000
250	A	245	ASN	0	-0.039	-0.020	74.289	0.034	0.034	0.000	0.000	0.000	0.000
251	A	246	VAL	0	0.006	0.013	72.162	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	247	MET	0	-0.043	-0.032	74.114	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	248	SER	0	-0.089	-0.041	75.329	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	249	GLU	-1	-0.753	-0.839	69.300	-4.756	-4.756	0.000	0.000	0.000	0.000
255	A	250	LEU	0	-0.033	-0.012	70.661	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	251	SER	0	0.000	-0.027	73.816	0.048	0.048	0.000	0.000	0.000	0.000
257	A	252	GLY	0	0.003	0.010	76.402	0.057	0.057	0.000	0.000	0.000	0.000
258	A	253	GLU	-1	-0.805	-0.847	74.763	-4.351	-4.351	0.000	0.000	0.000	0.000
259	A	254	LYS	1	0.887	0.945	78.346	3.963	3.963	0.000	0.000	0.000	0.000
260	A	255	ILE	0	0.038	0.007	75.368	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	256	ASP	-1	-0.776	-0.833	79.304	-3.908	-3.908	0.000	0.000	0.000	0.000
262	A	257	ILE	0	-0.012	-0.012	77.565	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	258	ILE	0	-0.060	-0.026	78.668	0.065	0.065	0.000	0.000	0.000	0.000
264	A	259	ASP	-1	-0.785	-0.871	78.426	-4.039	-4.039	0.000	0.000	0.000	0.000
265	A	260	TYR	0	-0.035	-0.038	75.008	0.022	0.022	0.000	0.000	0.000	0.000
266	A	261	ASP	-1	-0.809	-0.879	77.939	-3.948	-3.948	0.000	0.000	0.000	0.000
267	A	262	ASP	-1	-0.836	-0.911	75.790	-4.318	-4.318	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.894	-0.941	78.277	-3.885	-3.885	0.000	0.000	0.000	0.000
269	A	264	PRO	0	0.017	0.004	79.674	0.008	0.008	0.000	0.000	0.000	0.000
270	A	265	ALA	0	0.004	0.000	81.203	0.012	0.012	0.000	0.000	0.000	0.000
271	A	266	ARG	1	0.831	0.877	82.911	3.922	3.922	0.000	0.000	0.000	0.000
272	A	267	PHE	0	0.023	0.015	76.022	0.000	0.000	0.000	0.000	0.000	0.000
273	A	268	VAL	0	-0.004	-0.015	81.640	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	269	ALA	0	-0.018	-0.008	83.320	0.022	0.022	0.000	0.000	0.000	0.000
275	A	270	ASN	0	-0.049	-0.030	81.971	0.065	0.065	0.000	0.000	0.000	0.000
276	A	271	ALA	0	-0.003	-0.004	80.665	0.001	0.001	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.010	-0.002	82.221	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	273	SER	0	0.006	0.033	84.493	0.062	0.062	0.000	0.000	0.000	0.000
279	A	274	PRO	0	0.001	-0.019	84.667	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	275	ALA	0	-0.038	0.002	87.915	0.052	0.052	0.000	0.000	0.000	0.000
281	A	276	LYS	1	0.903	0.940	90.020	3.569	3.569	0.000	0.000	0.000	0.000
282	A	277	VAL	0	0.016	0.000	88.919	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	VAL	0	-0.023	-0.002	92.371	0.009	0.009	0.000	0.000	0.000	0.000
284	A	279	SER	0	-0.018	-0.016	92.655	0.004	0.004	0.000	0.000	0.000	0.000
285	A	280	VAL	0	0.026	0.013	86.346	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	281	SER	0	-0.037	-0.018	89.076	0.033	0.033	0.000	0.000	0.000	0.000
287	A	282	VAL	0	0.013	0.011	83.547	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	283	ILE	0	-0.073	-0.036	85.666	0.043	0.043	0.000	0.000	0.000	0.000
289	A	284	ASP	-1	-0.797	-0.915	80.904	-4.025	-4.025	0.000	0.000	0.000	0.000
290	A	285	GLN	0	0.008	0.008	79.428	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	286	THR	0	0.007	0.019	76.093	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	287	ALA	0	-0.041	-0.035	76.443	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	288	ARG	1	0.857	0.948	74.544	4.327	4.327	0.000	0.000	0.000	0.000
294	A	289	ALA	0	0.005	0.013	79.263	0.004	0.004	0.000	0.000	0.000	0.000
295	A	290	ALA	0	0.050	0.013	82.734	0.023	0.023	0.000	0.000	0.000	0.000
296	A	291	ARG	1	0.900	0.962	85.351	3.567	3.567	0.000	0.000	0.000	0.000
297	A	292	VAL	0	0.004	-0.008	87.387	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	293	VAL	0	-0.001	0.022	90.308	0.017	0.017	0.000	0.000	0.000	0.000
299	A	294	VAL	0	0.003	-0.006	91.632	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	295	PRO	0	0.041	0.018	94.697	0.026	0.026	0.000	0.000	0.000	0.000
301	A	296	ASP	-1	-0.862	-0.933	97.330	-3.301	-3.301	0.000	0.000	0.000	0.000
302	A	297	PHE	0	-0.002	-0.006	98.591	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	298	GLN	0	-0.048	-0.030	95.247	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	299	LEU	0	0.064	0.041	93.103	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	300	SER	0	0.007	-0.016	92.702	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	301	LEU	0	-0.071	-0.031	91.585	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	302	ALA	0	0.014	0.010	89.573	-0.050	-0.050	0.000	0.000	0.000	0.000
308	A	303	ILE	0	0.040	0.031	88.026	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	304	GLY	0	0.021	0.009	87.178	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	305	LYS	1	0.985	0.976	87.700	3.724	3.724	0.000	0.000	0.000	0.000
311	A	306	GLU	-1	-0.917	-0.960	85.660	-3.857	-3.857	0.000	0.000	0.000	0.000
312	A	307	GLY	0	0.037	0.034	85.598	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	308	GLN	0	-0.052	-0.029	81.268	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	309	ASN	0	-0.067	-0.040	82.445	-0.083	-0.083	0.000	0.000	0.000	0.000
315	A	310	ALA	0	0.076	0.035	83.473	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	311	ARG	1	0.768	0.843	79.555	3.964	3.964	0.000	0.000	0.000	0.000
317	A	312	LEU	0	-0.039	-0.016	77.510	-0.062	-0.062	0.000	0.000	0.000	0.000
318	A	313	ALA	0	0.041	0.020	78.639	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	314	ALA	0	0.013	0.011	79.706	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	315	ARG	1	0.836	0.904	73.480	4.282	4.282	0.000	0.000	0.000	0.000
321	A	316	LEU	0	-0.056	-0.014	74.434	-0.068	-0.068	0.000	0.000	0.000	0.000
322	A	317	THR	0	-0.001	-0.018	75.142	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	318	GLY	0	-0.009	0.006	74.714	-0.036	-0.036	0.000	0.000	0.000	0.000
324	A	319	TRP	0	-0.022	-0.015	75.463	0.018	0.018	0.000	0.000	0.000	0.000
325	A	320	ARG	1	0.907	0.949	77.580	4.133	4.133	0.000	0.000	0.000	0.000
326	A	321	ILE	0	0.021	0.010	81.504	0.025	0.025	0.000	0.000	0.000	0.000
327	A	322	ASP	-1	-0.836	-0.898	84.746	-3.598	-3.598	0.000	0.000	0.000	0.000
328	A	323	ILE	0	-0.005	-0.006	86.744	0.021	0.021	0.000	0.000	0.000	0.000
329	A	324	ARG	1	0.860	0.904	90.424	3.532	3.532	0.000	0.000	0.000	0.000
330	A	325	GLY	0	0.057	0.032	94.258	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	326	ASP	-1	-0.888	-0.952	97.424	-3.282	-3.282	0.000	0.000	0.000	0.000
332	A	327	ALA	0	-0.028	-0.010	99.591	0.028	0.028	0.000	0.000	0.000	0.000
333	A	328	PRO	0	-0.058	-0.035	100.158	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	329	PRO	-1	-0.927	-0.942	101.728	-3.072	-3.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:VAL)