FMO DATABASE

FMODB ID: 6524Z

Calculation Name: 1JOF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: piperazine-n,n'-bis(2-ethanesulfonic acid) | beta-mercaptoethanol

Ligand 3-letter code: PIN | BME

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JOF

Chain ID: A

ChEMBL ID:

UniProt ID: P38677

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	365
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6380012.964621
FMO2-HF: Nuclear repulsion	6234748.130253
FMO2-HF: Total energy	-145264.834367
FMO2-MP2: Total energy	-145687.225526

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:PRO)

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

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.
-218.757	-217.162	29.693	-16.968	-14.321	-0.201

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.749 / q_NPA : 0.846

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	HIS	1	0.817	0.884	3.533	54.351	56.100	-0.008	-0.771	-0.970	-0.001
22	A	22	ASP	-1	-0.862	-0.939	4.358	-62.888	-62.719	-0.001	-0.045	-0.123	0.000
23	A	23	ASP	-1	-0.792	-0.892	1.761	-111.197	-113.793	15.889	-7.067	-6.226	-0.087
24	A	24	GLU	-1	-0.845	-0.910	1.802	-107.938	-105.793	13.814	-9.067	-6.892	-0.113
25	A	25	LYS	1	0.875	0.928	4.309	43.867	43.995	-0.001	-0.018	-0.110	0.000
4	A	4	HIS	1	0.796	0.849	6.244	31.843	31.843	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.018	0.023	10.028	0.561	0.561	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.053	-0.008	13.317	0.313	0.313	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.022	0.000	16.462	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.057	0.035	19.950	0.191	0.191	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.002	-0.013	23.714	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.016	-0.010	26.974	0.214	0.214	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.062	-0.037	30.255	0.516	0.516	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	0.036	30.851	-0.325	-0.325	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.007	-0.001	29.937	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.002	0.007	29.488	-0.309	-0.309	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.021	-0.026	25.101	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.018	0.008	20.039	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.017	-0.013	19.764	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.001	-0.013	13.624	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.012	-0.001	12.729	0.046	0.046	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.023	0.013	8.206	0.205	0.205	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.013	-0.001	7.370	1.249	1.249	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.021	0.011	6.410	5.138	5.138	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.022	-0.008	7.932	4.517	4.517	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.005	0.003	9.014	-3.204	-3.204	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.891	0.935	11.702	22.231	22.231	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.041	0.041	13.509	-0.907	-0.907	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.091	-0.044	11.730	0.054	0.054	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.950	0.980	15.341	14.977	14.977	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.904	0.964	18.422	11.625	11.625	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.028	-0.025	21.039	0.156	0.156	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.908	-0.934	23.287	-10.269	-10.269	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.013	0.005	25.812	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.037	0.017	28.622	0.174	0.174	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.001	-0.019	31.523	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.918	-0.964	33.421	-8.710	-8.710	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.813	-0.882	31.610	-9.356	-9.356	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.034	-0.017	29.251	-0.388	-0.388	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.033	-0.009	25.018	0.165	0.165	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.005	-0.002	26.308	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.013	-0.002	23.045	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.035	0.003	20.749	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.014	-0.006	21.239	-0.614	-0.614	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.042	0.003	15.573	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.741	-0.854	20.341	-13.663	-13.663	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.015	-0.017	20.017	-0.885	-0.885	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.902	-0.951	18.151	-14.310	-14.310	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.883	0.950	12.361	18.881	18.881	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.869	0.934	17.165	13.652	13.652	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.056	-0.036	19.559	0.515	0.515	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.024	-0.009	18.186	-0.394	-0.394	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.022	-0.044	21.941	0.420	0.420	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.001	-0.019	24.637	-0.471	-0.471	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.008	-0.003	26.948	0.438	0.438	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.011	-0.008	29.601	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.039	0.020	31.043	0.363	0.363	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.828	0.920	34.273	7.745	7.745	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.958	33.480	8.472	8.472	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.010	0.008	30.796	-0.377	-0.377	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.011	0.010	29.087	0.036	0.036	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.030	0.014	26.935	-0.308	-0.308	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.001	-0.019	23.365	0.280	0.280	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.101	0.082	22.960	-0.461	-0.461	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.050	-0.036	16.674	-0.159	-0.159	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.847	0.924	18.505	14.170	14.170	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.003	-0.031	13.833	-0.973	-0.973	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.045	0.018	10.902	0.923	0.923	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.040	-0.015	14.099	0.700	0.700	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.894	-0.914	16.888	-14.611	-14.611	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.024	0.020	17.644	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.013	-0.013	21.080	0.334	0.334	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.034	-0.030	24.752	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.914	-0.962	27.267	-10.776	-10.776	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.017	-0.014	29.848	0.368	0.368	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.038	-0.066	30.971	-0.433	-0.433	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.073	-0.023	33.057	0.497	0.497	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.025	-0.016	35.817	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.023	0.018	36.880	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.006	0.007	38.772	0.219	0.219	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.012	0.000	40.918	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.000	0.011	43.668	0.112	0.112	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.012	-0.005	45.127	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.829	0.906	46.476	6.331	6.331	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.005	0.020	41.563	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.012	-0.033	40.919	-0.346	-0.346	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.831	-0.892	42.887	-6.653	-6.653	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	-0.017	43.934	-0.127	-0.127	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.878	-0.930	45.020	-6.555	-6.555	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.042	-0.022	44.632	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.023	-0.029	42.037	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.019	-0.016	40.179	-0.131	-0.131	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.879	0.937	31.681	9.517	9.517	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.020	0.016	32.881	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.050	-0.028	31.981	-0.225	-0.225	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.002	0.003	26.572	-0.357	-0.357	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.010	-0.008	26.953	0.326	0.326	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.023	0.002	25.436	-0.545	-0.545	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.019	0.010	24.150	0.412	0.412	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.034	-0.001	25.309	-0.316	-0.316	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.893	0.918	19.877	13.870	13.870	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.029	0.002	24.710	-0.310	-0.310	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.005	0.009	27.731	0.087	0.087	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.054	-0.036	30.253	0.105	0.105	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.015	-0.028	25.454	0.173	0.173	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.010	0.027	28.407	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.006	-0.008	27.543	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.058	-0.054	29.998	0.350	0.350	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.001	30.694	-0.343	-0.343	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.026	-0.010	32.807	0.107	0.107	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.050	0.027	34.470	-0.220	-0.220	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.003	-0.005	36.170	0.040	0.040	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.021	-0.019	36.991	0.020	0.020	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.979	0.991	41.228	6.721	6.721	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.023	-0.001	43.321	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.042	0.030	40.095	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.050	0.034	41.113	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.094	-0.065	41.728	0.092	0.092	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.016	0.023	37.682	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.057	-0.042	35.932	0.109	0.109	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.031	0.022	34.588	-0.279	-0.279	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.006	-0.011	32.504	0.282	0.282	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.046	0.024	32.748	-0.163	-0.163	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.003	-0.003	28.164	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.018	0.017	29.963	0.166	0.166	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.894	-0.956	29.546	-9.481	-9.481	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.063	-0.030	26.745	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.037	0.029	25.454	-0.537	-0.537	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.872	0.951	26.701	9.156	9.156	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.002	-0.012	28.559	0.287	0.287	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.859	-0.903	30.893	-8.699	-8.699	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.917	0.936	34.177	7.770	7.770	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.018	0.006	36.455	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.051	-0.028	36.887	0.262	0.262	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.073	0.035	39.063	0.034	0.034	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.010	-0.006	39.373	-0.360	-0.360	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.001	0.012	36.479	0.136	0.136	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.849	-0.929	41.879	-6.672	-6.672	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.015	-0.010	36.964	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.056	0.011	43.847	0.150	0.150	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.852	-0.936	45.403	-6.751	-6.751	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.075	-0.032	46.432	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.042	-0.036	40.553	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.035	0.018	39.727	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.063	-0.017	34.306	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.020	-0.012	30.765	0.024	0.024	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.074	0.043	30.474	-0.393	-0.393	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.076	-0.009	29.873	0.505	0.505	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.014	0.005	26.978	-0.464	-0.464	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.066	0.030	28.183	0.435	0.435	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.738	-0.859	29.319	-9.724	-9.724	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.008	-0.013	27.418	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.039	-0.027	28.189	-0.230	-0.230	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.851	-0.915	26.788	-10.996	-10.996	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.038	-0.022	31.088	0.264	0.264	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.009	-0.009	34.113	0.386	0.386	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	0.009	32.057	-0.343	-0.343	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.028	-0.037	32.817	0.244	0.244	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.016	-0.014	33.416	-0.169	-0.169	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.007	0.018	33.869	0.242	0.242	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.723	-0.845	35.699	-7.766	-7.766	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.002	0.014	35.707	0.139	0.139	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.036	-0.047	39.117	0.050	0.050	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.042	-0.021	42.532	0.215	0.215	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.011	0.001	41.905	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.888	0.959	41.177	7.070	7.070	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.012	0.003	36.242	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.032	-0.041	38.322	0.281	0.281	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.037	-0.033	37.936	-0.238	-0.238	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.051	0.027	37.944	0.294	0.294	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.870	0.924	37.725	7.039	7.039	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.889	0.949	31.788	9.514	9.514	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.023	-0.013	37.033	0.075	0.075	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.004	-0.013	37.119	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.007	0.002	36.783	-0.183	-0.183	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.003	0.008	35.060	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.923	-0.932	35.685	-7.579	-7.579	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.029	-0.023	36.417	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.836	-0.893	39.405	-6.842	-6.842	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.001	0.008	41.713	-0.144	-0.144	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.048	-0.021	41.339	0.110	0.110	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.000	43.005	0.185	0.185	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.038	-0.023	42.581	-0.143	-0.143	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.004	0.003	42.097	0.168	0.168	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.874	-0.937	42.517	-7.022	-7.022	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.046	-0.035	40.828	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.057	-0.029	40.535	0.169	0.169	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.842	-0.911	43.036	-6.862	-6.862	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.009	-0.015	43.980	-0.129	-0.129	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.000	0.000	44.064	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.756	-0.870	39.654	-8.141	-8.141	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.070	-0.039	38.849	-0.188	-0.188	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.011	0.007	36.515	-0.276	-0.276	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.741	0.879	29.416	10.318	10.318	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.030	-0.002	25.153	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.019	-0.007	29.986	0.306	0.306	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.007	0.009	26.247	-0.375	-0.375	0.000	0.000	0.000	0.000
200	A	200	MET	0	0.008	0.014	26.934	0.481	0.481	0.000	0.000	0.000	0.000
201	A	201	HIS	1	0.874	0.941	26.100	10.823	10.823	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.024	-0.009	23.336	0.336	0.336	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.008	0.012	26.224	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.023	0.010	29.616	0.312	0.312	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.062	-0.033	31.712	0.277	0.277	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.009	0.005	31.544	0.280	0.280	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	0.019	31.096	-0.331	-0.331	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.034	-0.050	27.350	0.068	0.068	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.040	0.020	31.010	-0.220	-0.220	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.023	-0.002	29.262	0.070	0.070	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.014	0.006	32.676	0.119	0.119	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.805	-0.919	34.669	-9.163	-9.163	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.004	-0.013	35.694	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.037	0.026	38.919	0.066	0.066	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.072	-0.045	34.954	-0.298	-0.298	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.854	0.893	34.028	7.909	7.909	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.018	0.003	29.292	-0.095	-0.095	0.000	0.000	0.000	0.000
218	A	218	CYS	0	-0.017	-0.001	33.030	0.297	0.297	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.767	-0.856	33.702	-9.347	-9.347	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.023	0.000	34.805	0.282	0.282	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.011	0.017	35.227	-0.300	-0.300	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.034	-0.020	33.835	0.178	0.178	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.767	-0.850	37.733	-7.225	-7.225	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.035	-0.022	39.662	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.052	-0.025	40.740	0.030	0.030	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.018	-0.050	43.705	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.868	0.948	37.596	7.924	7.924	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.048	0.048	38.691	-0.178	-0.178	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.018	0.005	37.041	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.023	-0.006	39.047	0.184	0.184	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.012	0.009	38.681	-0.103	-0.103	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.045	-0.065	37.310	0.196	0.196	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.015	-0.011	40.262	0.069	0.069	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.065	-0.022	36.514	0.147	0.147	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.042	-0.030	35.927	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.001	0.001	32.429	0.073	0.073	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.015	0.023	33.699	-0.082	-0.082	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.020	-0.010	29.470	-0.351	-0.351	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.017	0.032	31.572	-0.248	-0.248	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.012	-0.006	33.386	0.126	0.126	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.014	-0.007	35.585	0.203	0.203	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.006	0.009	38.812	0.051	0.051	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.050	-0.004	36.379	0.134	0.134	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.008	-0.021	40.201	0.077	0.077	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.922	40.161	-7.823	-7.823	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.865	0.951	41.375	6.615	6.615	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.773	-0.881	43.452	-7.213	-7.213	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.027	-0.016	45.010	0.165	0.165	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.867	-0.938	45.942	-6.896	-6.896	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.067	-0.037	45.304	0.090	0.090	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.049	-0.026	47.970	0.067	0.067	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.963	0.978	42.128	7.494	7.494	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.062	0.028	41.024	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.034	-0.019	39.240	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.007	0.001	34.359	-0.295	-0.295	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.846	0.930	34.439	9.378	9.378	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.047	0.038	31.579	-0.371	-0.371	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.842	-0.933	27.019	-11.212	-11.212	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.026	0.019	23.717	0.163	0.163	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.034	-0.019	25.350	0.090	0.090	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.003	0.003	21.054	0.087	0.087	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.021	-0.011	21.526	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.041	-0.032	16.606	-0.342	-0.342	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.012	0.009	14.335	0.602	0.602	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.065	-0.072	16.658	0.953	0.953	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.001	-0.005	18.807	0.734	0.734	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.950	0.979	20.344	15.080	15.080	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.041	-0.046	18.961	0.373	0.373	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.007	0.009	21.701	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.008	0.008	17.062	0.210	0.210	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.000	-0.010	22.640	0.166	0.166	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.007	-0.017	24.969	-0.075	-0.075	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.005	-0.006	26.959	0.339	0.339	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.791	0.908	29.303	9.878	9.878	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.012	-0.005	31.125	0.328	0.328	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.046	-0.027	33.931	-0.343	-0.343	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.856	0.935	36.296	7.722	7.722	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.024	0.008	32.707	-0.232	-0.232	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.879	-0.937	33.619	-8.645	-8.645	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.055	-0.014	35.009	0.035	0.035	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.003	-0.007	30.218	-0.464	-0.464	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.038	0.024	29.354	0.307	0.307	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.032	-0.027	28.235	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.020	0.007	21.174	-0.196	-0.196	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.025	-0.013	25.604	0.272	0.272	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.035	0.019	23.812	-0.564	-0.564	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.024	-0.009	24.459	0.553	0.553	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.875	0.918	24.280	11.790	11.790	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.030	-0.008	24.528	0.598	0.598	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.933	0.970	26.504	9.168	9.168	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.885	-0.940	26.444	-11.454	-11.454	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.070	-0.037	28.556	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.048	0.008	29.571	0.178	0.178	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.043	0.045	30.619	-0.216	-0.216	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.025	0.006	29.688	-0.333	-0.333	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.949	-0.977	28.590	-10.479	-10.479	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.867	0.918	27.927	11.241	11.241	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.010	0.001	28.733	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.074	-0.037	23.390	0.212	0.212	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.009	0.008	21.830	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.005	0.002	27.109	0.008	0.008	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.056	-0.026	25.680	0.014	0.014	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.045	0.021	27.489	-0.103	-0.103	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.013	0.014	24.265	-0.471	-0.471	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.066	-0.045	22.411	0.387	0.387	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.006	0.002	25.741	0.316	0.316	0.000	0.000	0.000	0.000
307	A	307	SER	0	0.056	0.013	28.064	-0.132	-0.132	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.041	0.010	26.902	0.100	0.100	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.003	0.000	27.977	-0.229	-0.229	0.000	0.000	0.000	0.000
310	A	310	HIS	1	0.794	0.837	30.213	10.218	10.218	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.019	-0.011	25.006	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.025	-0.021	24.639	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.007	0.034	23.321	-0.168	-0.168	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.029	-0.023	20.437	-0.732	-0.732	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.031	-0.037	17.110	0.125	0.125	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.022	0.007	15.577	-1.452	-1.452	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.023	0.014	9.938	-0.543	-0.543	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.009	-0.016	12.248	0.557	0.557	0.000	0.000	0.000	0.000
319	A	319	TRP	0	-0.005	-0.012	9.144	0.716	0.716	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.019	0.001	9.439	-0.128	-0.128	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.763	-0.834	11.616	-17.213	-17.213	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.865	-0.902	8.081	-32.302	-32.302	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.044	0.011	6.284	0.607	0.607	0.000	0.000	0.000	0.000
324	A	324	MET	0	-0.026	-0.002	11.544	1.304	1.304	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.008	0.011	14.306	-0.356	-0.356	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.015	-0.003	15.816	0.817	0.817	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.014	-0.002	19.102	-0.707	-0.707	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.717	-0.856	21.528	-12.099	-12.099	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.807	-0.861	24.738	-10.946	-10.946	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.019	0.038	27.532	0.446	0.446	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.949	-0.980	25.919	-11.687	-11.687	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.013	0.026	24.664	0.027	0.027	0.000	0.000	0.000	0.000
333	A	333	TRP	0	-0.120	-0.090	19.364	-1.040	-1.040	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.007	0.016	14.222	0.200	0.200	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.760	-0.879	16.409	-16.327	-16.327	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.007	-0.007	10.611	0.065	0.065	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.012	-0.033	13.939	0.080	0.080	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.834	0.903	10.237	26.592	26.592	0.000	0.000	0.000	0.000
339	A	339	TRP	0	-0.034	-0.005	13.314	1.746	1.746	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.826	0.878	14.039	18.066	18.066	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.826	-0.903	16.170	-16.557	-16.557	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.799	-0.861	19.291	-12.316	-12.316	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.015	0.021	19.904	0.770	0.770	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.007	0.000	16.953	-1.055	-1.055	0.000	0.000	0.000	0.000
345	A	345	HIS	0	-0.008	-0.003	14.332	-0.400	-0.400	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.854	0.932	15.600	15.053	15.053	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.046	-0.024	10.319	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.011	0.012	10.732	-0.398	-0.398	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.875	0.931	12.855	16.273	16.273	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.032	-0.009	15.511	-0.356	-0.356	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.919	0.972	17.226	12.468	12.468	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.006	-0.008	18.732	-0.222	-0.222	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.024	-0.015	22.595	0.345	0.345	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.856	-0.910	24.890	-11.462	-11.462	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.011	-0.008	27.606	-0.077	-0.077	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.029	0.027	29.617	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.003	0.000	19.840	-0.218	-0.218	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.040	0.024	22.826	0.024	0.024	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.044	-0.011	23.905	0.329	0.329	0.000	0.000	0.000	0.000
360	A	360	ASN	0	0.029	0.024	22.029	0.349	0.349	0.000	0.000	0.000	0.000
361	A	361	ALA	0	0.035	0.023	16.603	-0.230	-0.230	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.021	0.019	16.735	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	TRP	0	0.005	-0.024	8.753	-1.779	-1.779	0.000	0.000	0.000	0.000
364	A	364	TYR	0	-0.037	-0.025	10.761	1.143	1.143	0.000	0.000	0.000	0.000
365	A	365	ASP	-2	-1.629	-1.774	6.397	-65.261	-65.261	0.000	0.000	0.000	0.000

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