FMO DATABASE

FMODB ID: RMR18

Calculation Name: 6U3V-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6U3V

Chain ID: A

ChEMBL ID:

UniProt ID: P53621

Base Structure: X-ray

Registration Date: 2025-10-04

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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4101900.815938
FMO2-HF: Nuclear repulsion	3984960.967777
FMO2-HF: Total energy	-116939.848162
FMO2-MP2: Total energy	-117279.063759

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:16:VAL)

Summations of interaction energy for fragment #1(A:16: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.
-125.496	-122.239	0.131	-1.307	-2.081	-0.009

Interaction energy analysis for fragmet #1(A:16:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.920

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	18	GLU	-1	-0.864	-0.922	3.055	-37.774	-34.866	0.133	-1.287	-1.754	-0.009
4	A	19	LEU	0	-0.011	0.002	4.849	4.743	4.880	-0.001	-0.007	-0.128	0.000
5	A	20	PHE	0	0.011	0.014	4.186	2.358	2.570	-0.001	-0.013	-0.199	0.000
6	A	21	ASP	-1	-0.849	-0.919	6.041	-27.459	-27.459	0.000	0.000	0.000	0.000
7	A	22	VAL	0	-0.008	-0.011	8.466	2.344	2.344	0.000	0.000	0.000	0.000
8	A	23	LYS	1	0.832	0.904	8.252	33.749	33.749	0.000	0.000	0.000	0.000
9	A	24	ASN	0	0.013	0.029	8.774	3.491	3.491	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.008	0.006	11.761	1.601	1.601	0.000	0.000	0.000	0.000
11	A	26	PHE	0	-0.025	-0.032	13.984	1.489	1.489	0.000	0.000	0.000	0.000
12	A	27	TYR	0	-0.047	-0.067	12.386	0.693	0.693	0.000	0.000	0.000	0.000
13	A	28	ILE	0	0.035	0.026	15.125	0.888	0.888	0.000	0.000	0.000	0.000
14	A	29	GLY	0	0.017	0.018	17.806	0.873	0.873	0.000	0.000	0.000	0.000
15	A	30	SER	0	-0.035	-0.015	16.697	1.020	1.020	0.000	0.000	0.000	0.000
16	A	31	TYR	0	0.029	0.001	17.704	-0.286	-0.286	0.000	0.000	0.000	0.000
17	A	32	GLN	0	0.021	0.004	18.954	0.065	0.065	0.000	0.000	0.000	0.000
18	A	33	GLN	0	-0.044	-0.009	13.489	0.815	0.815	0.000	0.000	0.000	0.000
19	A	34	CYS	0	-0.034	-0.003	13.983	-0.549	-0.549	0.000	0.000	0.000	0.000
20	A	35	ILE	0	0.023	0.009	15.031	-0.698	-0.698	0.000	0.000	0.000	0.000
21	A	36	ASN	0	-0.013	-0.009	17.183	0.146	0.146	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.909	-0.956	11.620	-20.592	-20.592	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.042	0.017	12.805	-1.084	-1.084	0.000	0.000	0.000	0.000
24	A	39	GLN	0	-0.022	-0.014	14.048	0.030	0.030	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.873	0.950	13.350	17.765	17.765	0.000	0.000	0.000	0.000
26	A	41	VAL	0	-0.026	-0.001	9.131	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	42	LYS	1	0.934	0.959	10.033	20.845	20.845	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.016	0.017	10.642	-1.418	-1.418	0.000	0.000	0.000	0.000
29	A	44	SER	0	-0.067	-0.050	8.001	2.324	2.324	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.010	-0.015	10.726	-0.574	-0.574	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.004	0.014	12.636	0.331	0.331	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.887	-0.949	12.825	-19.191	-19.191	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.801	0.862	6.492	38.543	38.543	0.000	0.000	0.000	0.000
34	A	49	ASP	-1	-0.799	-0.893	11.898	-18.830	-18.830	0.000	0.000	0.000	0.000
35	A	50	VAL	0	0.015	0.012	14.692	0.644	0.644	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.800	-0.885	10.737	-28.941	-28.941	0.000	0.000	0.000	0.000
37	A	52	ARG	1	0.780	0.864	12.538	18.975	18.975	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.843	-0.901	13.723	-16.026	-16.026	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.001	-0.005	16.562	1.063	1.063	0.000	0.000	0.000	0.000
40	A	55	PHE	0	-0.018	-0.010	13.318	0.711	0.711	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.004	0.013	16.112	0.740	0.740	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.033	-0.060	17.981	0.667	0.667	0.000	0.000	0.000	0.000
43	A	58	ARG	1	0.858	0.914	17.920	16.649	16.649	0.000	0.000	0.000	0.000
44	A	59	ALA	0	0.025	0.014	18.218	0.538	0.538	0.000	0.000	0.000	0.000
45	A	60	TYR	0	0.013	-0.002	20.274	0.717	0.717	0.000	0.000	0.000	0.000
46	A	61	LEU	0	-0.053	-0.015	23.446	0.653	0.653	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.009	0.018	22.398	0.532	0.532	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.053	-0.033	23.014	0.637	0.637	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.953	0.972	25.912	10.083	10.083	0.000	0.000	0.000	0.000
50	A	65	LYS	1	0.861	0.935	26.560	10.703	10.703	0.000	0.000	0.000	0.000
51	A	66	PHE	0	0.044	0.008	28.083	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	67	GLY	0	0.021	0.019	29.569	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	68	VAL	0	0.046	0.029	25.406	0.043	0.043	0.000	0.000	0.000	0.000
54	A	69	VAL	0	0.026	0.011	24.592	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.057	-0.028	26.827	0.024	0.024	0.000	0.000	0.000	0.000
56	A	71	ASP	-1	-0.900	-0.936	30.293	-9.244	-9.244	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.916	-0.935	24.882	-11.831	-11.831	0.000	0.000	0.000	0.000
58	A	73	ILE	0	-0.040	0.001	24.052	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.903	0.942	27.344	10.535	10.535	0.000	0.000	0.000	0.000
60	A	75	PRO	0	0.028	0.013	29.072	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	76	SER	0	-0.023	-0.014	29.182	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.013	0.001	24.835	-0.178	-0.178	0.000	0.000	0.000	0.000
63	A	78	ALA	0	0.076	0.043	21.729	0.311	0.311	0.000	0.000	0.000	0.000
64	A	79	PRO	0	0.045	0.016	23.299	0.220	0.220	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.825	-0.921	19.072	-15.033	-15.033	0.000	0.000	0.000	0.000
66	A	81	LEU	0	-0.008	-0.011	19.883	0.243	0.243	0.000	0.000	0.000	0.000
67	A	82	GLN	0	-0.054	-0.041	23.284	0.663	0.663	0.000	0.000	0.000	0.000
68	A	83	ALA	0	0.038	0.037	24.194	0.430	0.430	0.000	0.000	0.000	0.000
69	A	84	VAL	0	0.006	-0.009	21.124	0.284	0.284	0.000	0.000	0.000	0.000
70	A	85	ARG	1	0.854	0.923	24.558	10.425	10.425	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.005	0.011	27.785	0.403	0.403	0.000	0.000	0.000	0.000
72	A	87	PHE	0	0.034	0.007	25.182	0.349	0.349	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.025	-0.003	27.761	0.282	0.282	0.000	0.000	0.000	0.000
74	A	89	ASP	-1	-0.860	-0.903	29.344	-8.603	-8.603	0.000	0.000	0.000	0.000
75	A	90	TYR	0	-0.021	-0.035	31.916	0.226	0.226	0.000	0.000	0.000	0.000
76	A	91	LEU	0	-0.029	-0.006	27.990	0.306	0.306	0.000	0.000	0.000	0.000
77	A	92	ALA	0	-0.044	-0.019	32.416	0.274	0.274	0.000	0.000	0.000	0.000
78	A	93	HIS	1	0.791	0.878	34.347	9.009	9.009	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.816	-0.892	37.526	-7.746	-7.746	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.011	-0.016	39.476	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.865	0.924	36.547	8.532	8.532	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.833	0.936	35.555	8.445	8.445	0.000	0.000	0.000	0.000
83	A	98	ASP	-1	-0.799	-0.899	37.932	-7.722	-7.722	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.144	-0.088	39.843	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	100	ILE	0	-0.004	-0.003	33.732	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	101	VAL	0	0.025	0.022	35.217	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.023	0.009	36.805	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-1.001	-1.004	36.180	-8.459	-8.459	0.000	0.000	0.000	0.000
89	A	104	LEU	0	0.054	0.032	30.680	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	105	ASP	-1	-0.820	-0.888	34.620	-8.765	-8.765	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.801	0.923	36.987	8.128	8.128	0.000	0.000	0.000	0.000
92	A	107	GLU	-1	-0.907	-0.961	31.592	-10.235	-10.235	0.000	0.000	0.000	0.000
93	A	108	MET	0	-0.011	-0.006	29.365	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	109	SER	0	-0.095	-0.057	33.376	0.038	0.038	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.851	0.939	35.459	8.437	8.437	0.000	0.000	0.000	0.000
96	A	111	SER	0	-0.015	-0.025	31.918	0.112	0.112	0.000	0.000	0.000	0.000
97	A	112	VAL	0	0.022	0.016	26.720	0.009	0.009	0.000	0.000	0.000	0.000
98	A	113	ASP	-1	-0.846	-0.898	23.165	-13.869	-13.869	0.000	0.000	0.000	0.000
99	A	114	VAL	0	0.003	-0.004	22.870	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	115	THR	0	-0.063	-0.048	19.201	-0.669	-0.669	0.000	0.000	0.000	0.000
101	A	116	ASN	0	0.002	0.015	19.146	-1.075	-1.075	0.000	0.000	0.000	0.000
102	A	117	THR	0	0.048	0.000	17.545	0.464	0.464	0.000	0.000	0.000	0.000
103	A	118	THR	0	-0.015	-0.005	18.744	0.151	0.151	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.016	0.002	20.686	0.434	0.434	0.000	0.000	0.000	0.000
105	A	120	LEU	0	0.010	0.017	22.942	0.498	0.498	0.000	0.000	0.000	0.000
106	A	121	LEU	0	0.004	0.005	18.600	0.503	0.503	0.000	0.000	0.000	0.000
107	A	122	MET	0	-0.079	-0.016	21.664	0.460	0.460	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.046	0.026	25.288	0.498	0.498	0.000	0.000	0.000	0.000
109	A	124	ALA	0	0.019	0.003	25.772	0.456	0.456	0.000	0.000	0.000	0.000
110	A	125	SER	0	-0.046	-0.034	24.835	0.191	0.191	0.000	0.000	0.000	0.000
111	A	126	ILE	0	-0.006	0.001	27.389	0.360	0.360	0.000	0.000	0.000	0.000
112	A	127	TYR	0	-0.012	-0.050	30.681	0.198	0.198	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.017	-0.008	27.694	0.293	0.293	0.000	0.000	0.000	0.000
114	A	129	HIS	0	-0.114	-0.062	28.349	0.281	0.281	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.833	-0.901	33.090	-8.246	-8.246	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.079	-0.028	35.090	0.209	0.209	0.000	0.000	0.000	0.000
117	A	132	ASN	0	0.032	0.018	35.106	0.163	0.163	0.000	0.000	0.000	0.000
118	A	133	PRO	0	0.049	0.013	32.419	-0.314	-0.314	0.000	0.000	0.000	0.000
119	A	134	ASP	-1	-0.888	-0.949	32.273	-8.972	-8.972	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.041	-0.015	33.442	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.021	0.010	29.093	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	137	LEU	0	0.016	-0.003	28.107	-0.449	-0.449	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.880	0.948	28.414	8.807	8.807	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.040	0.032	27.589	0.004	0.004	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.005	-0.012	22.876	-0.408	-0.408	0.000	0.000	0.000	0.000
126	A	141	HIS	0	-0.028	-0.011	24.029	-0.508	-0.508	0.000	0.000	0.000	0.000
127	A	142	GLN	0	-0.106	-0.056	25.890	0.015	0.015	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.037	0.014	21.891	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.966	-0.967	17.901	-17.188	-17.188	0.000	0.000	0.000	0.000
130	A	145	SER	0	0.042	-0.011	15.254	-1.074	-1.074	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.058	0.042	11.981	1.088	1.088	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.735	-0.830	15.312	-16.843	-16.843	0.000	0.000	0.000	0.000
133	A	148	CYS	0	-0.004	0.010	17.097	0.770	0.770	0.000	0.000	0.000	0.000
134	A	149	THR	0	0.006	0.019	18.467	1.003	1.003	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.030	0.010	17.971	0.801	0.801	0.000	0.000	0.000	0.000
136	A	151	MET	0	-0.019	-0.008	20.042	0.624	0.624	0.000	0.000	0.000	0.000
137	A	152	THR	0	0.004	-0.014	22.776	0.867	0.867	0.000	0.000	0.000	0.000
138	A	153	VAL	0	-0.029	-0.017	22.060	0.633	0.633	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.038	-0.014	23.535	0.875	0.875	0.000	0.000	0.000	0.000
140	A	155	ILE	0	0.011	0.000	25.912	0.533	0.533	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.010	-0.011	26.988	0.491	0.491	0.000	0.000	0.000	0.000
142	A	157	LEU	0	-0.032	-0.022	26.204	0.390	0.390	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.908	0.959	29.788	9.849	9.849	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.029	-0.003	32.032	0.307	0.307	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.881	-0.928	34.052	-8.444	-8.444	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.786	0.861	32.410	9.059	9.059	0.000	0.000	0.000	0.000
147	A	162	LEU	0	0.039	0.013	29.426	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	163	ASP	-1	-0.864	-0.910	30.120	-9.589	-9.589	0.000	0.000	0.000	0.000
149	A	164	LEU	0	-0.039	-0.018	29.954	-0.194	-0.194	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.055	0.028	26.747	-0.419	-0.419	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.980	0.987	25.295	9.612	9.612	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.889	0.960	25.165	9.796	9.796	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.840	-0.930	22.951	-13.420	-13.420	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.014	0.007	19.899	-0.612	-0.612	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.812	0.889	20.189	13.279	13.279	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.909	0.952	20.306	13.522	13.522	0.000	0.000	0.000	0.000
157	A	172	MET	0	-0.069	-0.012	16.556	-0.410	-0.410	0.000	0.000	0.000	0.000
158	A	173	GLN	0	-0.032	-0.027	15.650	-0.511	-0.511	0.000	0.000	0.000	0.000
159	A	174	ASP	-1	-0.851	-0.903	16.286	-15.368	-15.368	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.090	-0.023	12.662	-0.426	-0.426	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.873	-0.961	9.146	-31.236	-31.236	0.000	0.000	0.000	0.000
162	A	177	GLU	-1	-0.843	-0.915	12.380	-15.804	-15.804	0.000	0.000	0.000	0.000
163	A	178	ASP	-1	-0.923	-0.943	10.137	-22.691	-22.691	0.000	0.000	0.000	0.000
164	A	179	ALA	0	-0.072	-0.019	9.895	-0.227	-0.227	0.000	0.000	0.000	0.000
165	A	180	THR	0	-0.004	-0.041	10.720	1.314	1.314	0.000	0.000	0.000	0.000
166	A	181	LEU	0	-0.026	-0.009	12.734	1.497	1.497	0.000	0.000	0.000	0.000
167	A	182	THR	0	0.037	0.006	14.185	1.478	1.478	0.000	0.000	0.000	0.000
168	A	183	GLN	0	0.016	0.024	14.327	2.198	2.198	0.000	0.000	0.000	0.000
169	A	184	LEU	0	-0.012	-0.009	16.599	1.141	1.141	0.000	0.000	0.000	0.000
170	A	185	ALA	0	0.017	0.007	18.653	0.920	0.920	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.013	-0.017	18.998	0.925	0.925	0.000	0.000	0.000	0.000
172	A	187	ALA	0	0.009	0.017	20.894	0.793	0.793	0.000	0.000	0.000	0.000
173	A	188	TRP	0	-0.019	-0.013	20.519	0.597	0.597	0.000	0.000	0.000	0.000
174	A	189	VAL	0	0.031	0.008	24.392	0.621	0.621	0.000	0.000	0.000	0.000
175	A	190	SER	0	-0.075	-0.033	24.496	0.584	0.584	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.008	-0.030	26.403	0.446	0.446	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.032	-0.005	28.750	0.384	0.384	0.000	0.000	0.000	0.000
178	A	193	THR	0	-0.072	-0.044	29.385	0.302	0.302	0.000	0.000	0.000	0.000
179	A	194	GLY	0	0.023	0.021	31.337	0.323	0.323	0.000	0.000	0.000	0.000
180	A	195	GLY	0	0.002	-0.016	32.447	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.921	-0.972	31.497	-9.331	-9.331	0.000	0.000	0.000	0.000
182	A	197	LYS	1	0.876	0.956	26.302	11.008	11.008	0.000	0.000	0.000	0.000
183	A	198	LEU	0	0.019	0.016	27.760	-0.370	-0.370	0.000	0.000	0.000	0.000
184	A	199	GLN	0	-0.013	-0.004	27.715	0.205	0.205	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.835	-0.921	24.334	-11.759	-11.759	0.000	0.000	0.000	0.000
186	A	201	ALA	0	0.008	-0.005	23.555	-0.483	-0.483	0.000	0.000	0.000	0.000
187	A	202	TYR	0	-0.052	-0.033	23.619	-0.263	-0.263	0.000	0.000	0.000	0.000
188	A	203	TYR	0	0.005	-0.012	22.557	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	204	ILE	0	0.032	0.036	18.127	-0.361	-0.361	0.000	0.000	0.000	0.000
190	A	205	PHE	0	-0.025	-0.020	18.889	-0.584	-0.584	0.000	0.000	0.000	0.000
191	A	206	GLN	0	-0.019	-0.004	20.341	0.186	0.186	0.000	0.000	0.000	0.000
192	A	207	GLU	-1	-0.851	-0.920	16.963	-16.073	-16.073	0.000	0.000	0.000	0.000
193	A	208	MET	0	-0.015	-0.009	14.862	-1.254	-1.254	0.000	0.000	0.000	0.000
194	A	209	ALA	0	-0.016	-0.007	16.768	-0.346	-0.346	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.896	-0.959	19.227	-13.099	-13.099	0.000	0.000	0.000	0.000
196	A	211	LYS	1	0.782	0.889	13.500	16.397	16.397	0.000	0.000	0.000	0.000
197	A	212	CYS	0	-0.068	-0.012	13.688	-1.205	-1.205	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.022	-0.003	15.652	0.602	0.602	0.000	0.000	0.000	0.000
199	A	214	PRO	0	0.071	0.049	19.358	-0.247	-0.247	0.000	0.000	0.000	0.000
200	A	215	THR	0	-0.020	-0.021	19.781	0.686	0.686	0.000	0.000	0.000	0.000
201	A	216	LEU	0	0.018	0.009	22.783	0.198	0.198	0.000	0.000	0.000	0.000
202	A	217	LEU	0	0.010	0.019	21.033	0.407	0.407	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.005	0.004	18.462	0.240	0.240	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.003	0.014	23.111	0.252	0.252	0.000	0.000	0.000	0.000
205	A	220	ASN	0	0.015	-0.017	26.457	0.646	0.646	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.022	0.029	25.207	0.284	0.284	0.000	0.000	0.000	0.000
207	A	222	GLN	0	0.006	-0.006	24.018	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	223	ALA	0	0.022	0.010	26.985	0.313	0.313	0.000	0.000	0.000	0.000
209	A	224	ALA	0	-0.002	-0.003	29.286	0.338	0.338	0.000	0.000	0.000	0.000
210	A	225	CYS	0	-0.047	-0.012	27.436	0.146	0.146	0.000	0.000	0.000	0.000
211	A	226	HIS	0	0.023	0.008	30.115	0.328	0.328	0.000	0.000	0.000	0.000
212	A	227	MET	0	-0.043	-0.019	32.611	0.400	0.400	0.000	0.000	0.000	0.000
213	A	228	ALA	0	-0.021	0.004	32.852	0.272	0.272	0.000	0.000	0.000	0.000
214	A	229	GLN	0	-0.030	-0.010	31.522	0.192	0.192	0.000	0.000	0.000	0.000
215	A	230	GLY	0	-0.008	-0.001	35.695	0.180	0.180	0.000	0.000	0.000	0.000
216	A	231	ARG	1	0.833	0.916	31.880	9.283	9.283	0.000	0.000	0.000	0.000
217	A	232	TRP	0	0.041	-0.006	36.150	-0.191	-0.191	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.890	-0.951	37.382	-7.406	-7.406	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.043	-0.016	33.446	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.016	0.004	32.905	-0.301	-0.301	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.874	-0.940	33.792	-7.625	-7.625	0.000	0.000	0.000	0.000
222	A	237	GLY	0	0.007	0.002	33.680	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	238	LEU	0	0.020	0.013	27.701	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	239	LEU	0	0.008	-0.009	30.582	-0.173	-0.173	0.000	0.000	0.000	0.000
225	A	240	GLN	0	-0.059	-0.025	32.986	0.172	0.172	0.000	0.000	0.000	0.000
226	A	241	GLU	-1	-0.891	-0.949	27.151	-10.685	-10.685	0.000	0.000	0.000	0.000
227	A	242	ALA	0	-0.040	-0.032	29.439	-0.179	-0.179	0.000	0.000	0.000	0.000
228	A	243	LEU	0	-0.054	-0.026	30.373	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	244	ASP	-1	-0.884	-0.943	32.746	-8.416	-8.416	0.000	0.000	0.000	0.000
230	A	245	LYS	1	0.810	0.909	23.962	11.523	11.523	0.000	0.000	0.000	0.000
231	A	246	ASP	-1	-0.802	-0.878	29.625	-9.753	-9.753	0.000	0.000	0.000	0.000
232	A	247	SER	0	0.016	0.016	31.580	0.007	0.007	0.000	0.000	0.000	0.000
233	A	248	GLY	0	0.026	0.010	33.885	0.285	0.285	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.002	-0.005	26.360	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	250	PRO	0	0.012	-0.008	31.582	0.165	0.165	0.000	0.000	0.000	0.000
236	A	251	GLU	-1	-0.856	-0.935	29.783	-9.657	-9.657	0.000	0.000	0.000	0.000
237	A	252	THR	0	0.051	0.030	31.590	0.035	0.035	0.000	0.000	0.000	0.000
238	A	253	LEU	0	-0.018	0.007	33.365	0.247	0.247	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.010	-0.006	35.806	0.235	0.235	0.000	0.000	0.000	0.000
240	A	255	ASN	0	-0.020	-0.025	31.760	0.331	0.331	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.052	0.025	35.932	0.154	0.154	0.000	0.000	0.000	0.000
242	A	257	ILE	0	-0.033	0.011	38.231	0.243	0.243	0.000	0.000	0.000	0.000
243	A	258	VAL	0	-0.026	-0.009	38.359	0.194	0.194	0.000	0.000	0.000	0.000
244	A	259	LEU	0	0.010	0.008	36.802	0.163	0.163	0.000	0.000	0.000	0.000
245	A	260	SER	0	-0.018	-0.031	39.839	0.173	0.173	0.000	0.000	0.000	0.000
246	A	261	GLN	0	0.022	0.016	42.980	0.127	0.127	0.000	0.000	0.000	0.000
247	A	262	HIS	1	0.842	0.929	40.976	7.420	7.420	0.000	0.000	0.000	0.000
248	A	263	LEU	0	-0.007	0.009	40.270	0.043	0.043	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.022	-0.002	44.411	0.100	0.100	0.000	0.000	0.000	0.000
250	A	265	LYS	1	0.847	0.927	42.397	7.250	7.250	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.020	0.008	47.768	0.011	0.011	0.000	0.000	0.000	0.000
252	A	267	PRO	0	0.062	0.036	48.792	-0.140	-0.140	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.868	-0.946	49.472	-5.982	-5.982	0.000	0.000	0.000	0.000
254	A	269	VAL	0	-0.045	-0.014	44.144	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	270	THR	0	0.029	0.007	44.790	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	271	ASN	0	-0.029	-0.030	45.400	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	272	ARG	1	0.938	0.982	44.549	6.505	6.505	0.000	0.000	0.000	0.000
258	A	273	TYR	0	0.036	0.013	40.229	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	274	LEU	0	0.019	0.013	41.824	-0.159	-0.159	0.000	0.000	0.000	0.000
260	A	275	SER	0	-0.059	-0.043	43.941	0.047	0.047	0.000	0.000	0.000	0.000
261	A	276	GLN	0	-0.022	-0.020	38.312	0.113	0.113	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.023	-0.014	37.479	-0.154	-0.154	0.000	0.000	0.000	0.000
263	A	278	LYS	1	0.884	0.952	39.810	6.512	6.512	0.000	0.000	0.000	0.000
264	A	279	ASP	-1	-0.914	-0.950	40.875	-7.161	-7.161	0.000	0.000	0.000	0.000
265	A	280	ALA	0	0.005	0.007	35.861	-0.138	-0.138	0.000	0.000	0.000	0.000
266	A	281	HIS	0	-0.043	-0.015	33.255	-0.314	-0.314	0.000	0.000	0.000	0.000
267	A	282	ARG	1	0.759	0.850	30.449	9.175	9.175	0.000	0.000	0.000	0.000
268	A	283	SER	0	-0.027	-0.010	33.156	0.149	0.149	0.000	0.000	0.000	0.000
269	A	284	HIS	0	0.040	0.022	32.860	0.077	0.077	0.000	0.000	0.000	0.000
270	A	285	PRO	0	0.002	0.004	35.199	0.219	0.219	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.070	0.035	37.910	0.265	0.265	0.000	0.000	0.000	0.000
272	A	287	ILE	0	0.007	0.000	39.798	0.208	0.208	0.000	0.000	0.000	0.000
273	A	288	LYS	1	0.970	0.980	40.839	7.703	7.703	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.907	-0.954	39.064	-7.803	-7.803	0.000	0.000	0.000	0.000
275	A	290	TYR	0	-0.043	-0.015	43.540	0.139	0.139	0.000	0.000	0.000	0.000
276	A	291	GLN	0	0.036	0.011	45.648	0.068	0.068	0.000	0.000	0.000	0.000
277	A	292	ALA	0	-0.039	-0.008	46.528	0.163	0.163	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.869	0.907	46.792	6.666	6.666	0.000	0.000	0.000	0.000
279	A	294	GLU	-1	-0.881	-0.948	49.358	-6.153	-6.153	0.000	0.000	0.000	0.000
280	A	295	ASN	0	-0.008	-0.014	50.814	0.222	0.222	0.000	0.000	0.000	0.000
281	A	296	ASP	-1	-0.823	-0.890	50.165	-6.172	-6.172	0.000	0.000	0.000	0.000
282	A	297	PHE	0	-0.039	-0.006	53.400	0.109	0.109	0.000	0.000	0.000	0.000
283	A	298	ASP	-1	-0.849	-0.927	55.189	-5.450	-5.450	0.000	0.000	0.000	0.000
284	A	299	ARG	1	0.811	0.895	53.249	5.954	5.954	0.000	0.000	0.000	0.000
285	A	300	LEU	0	-0.023	-0.017	54.858	0.084	0.084	0.000	0.000	0.000	0.000
286	A	301	VAL	0	-0.012	-0.005	58.848	0.100	0.100	0.000	0.000	0.000	0.000
287	A	302	LEU	0	0.014	0.002	61.303	0.096	0.096	0.000	0.000	0.000	0.000
288	A	303	GLN	0	-0.058	-0.017	59.949	0.011	0.011	0.000	0.000	0.000	0.000
289	A	304	TYR	0	-0.074	-0.045	59.980	0.038	0.038	0.000	0.000	0.000	0.000
290	A	305	ALA	0	-0.055	-0.026	64.660	0.089	0.089	0.000	0.000	0.000	0.000
291	A	306	PRO	0	-0.049	-0.006	66.772	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	307	SER	-1	-0.956	-0.971	67.719	-4.531	-4.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)