FMO DATABASE

FMODB ID: 7Y5GK

Calculation Name: 1JRR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-mercaptoethanol | acetyl group

Ligand 3-letter code: BME | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JRR

Chain ID: A

ChEMBL ID:

UniProt ID: P05120

Base Structure: X-ray

Registration Date: 2025-10-03

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	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6532286.032251
FMO2-HF: Nuclear repulsion	6380074.473021
FMO2-HF: Total energy	-152211.55923
FMO2-MP2: Total energy	-152649.210128

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
4.52	7.094	0.07	-0.977	-1.667	-0.002

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.112 / q_NPA : -0.063

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	4	LEU	0	0.038	0.009	3.314	3.790	6.220	0.072	-0.975	-1.527	-0.002
4	A	5	CYS	0	-0.015	0.009	5.124	3.487	3.631	-0.002	-0.002	-0.140	0.000
5	A	6	VAL	0	0.016	0.027	5.326	0.658	0.658	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.028	0.025	7.981	0.267	0.267	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.056	0.002	10.502	0.152	0.152	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.015	-0.010	10.529	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.001	-0.001	10.802	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.001	0.000	13.670	0.085	0.085	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.007	-0.005	15.596	0.036	0.036	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.022	0.017	15.204	0.052	0.052	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.025	0.009	17.902	0.035	0.035	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.001	-0.005	19.693	0.068	0.068	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.006	0.009	21.143	0.031	0.031	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.963	0.984	22.319	0.492	0.492	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.063	-0.038	23.135	0.092	0.092	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.001	0.001	25.564	0.034	0.034	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.026	0.007	26.872	0.019	0.019	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.805	0.901	27.452	0.301	0.301	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.019	0.002	30.749	0.024	0.024	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.006	-0.003	31.392	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.052	0.035	31.172	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.010	-0.004	32.369	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.073	0.065	34.364	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.027	0.005	31.887	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.011	0.000	27.357	0.045	0.045	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.001	-0.002	25.021	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.028	0.019	22.286	0.093	0.093	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.006	-0.011	20.696	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.022	0.003	17.307	0.139	0.139	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.031	0.028	13.377	0.144	0.144	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.023	-0.013	17.465	0.228	0.228	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.015	0.013	20.751	0.161	0.161	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.006	-0.016	15.793	0.167	0.167	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.023	-0.032	17.929	0.260	0.260	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.052	-0.035	18.915	0.138	0.138	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.009	-0.005	20.264	0.087	0.087	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.009	0.011	17.160	0.156	0.156	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.039	-0.003	19.073	0.153	0.153	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.010	0.015	22.166	0.053	0.053	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.028	0.008	16.417	0.124	0.124	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.019	0.013	19.656	0.026	0.026	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.011	-0.004	21.712	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.044	-0.020	23.126	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.864	0.909	23.608	-1.126	-1.126	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.023	0.017	25.387	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.001	-0.025	25.104	0.056	0.056	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.025	-0.003	25.979	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.861	-0.929	21.020	1.510	1.510	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.909	-0.965	21.118	1.497	1.497	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.026	-0.010	21.344	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.016	-0.009	20.909	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.003	-0.001	16.932	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.940	0.985	16.329	-1.013	-1.013	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.031	0.024	17.411	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.037	-0.022	16.371	-0.198	-0.198	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.060	-0.051	12.949	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.004	0.003	11.951	0.324	0.324	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.022	-0.007	11.639	0.880	0.880	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.919	-0.953	13.116	1.417	1.417	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.035	-0.011	7.507	-0.289	-0.289	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.006	0.005	8.142	1.100	1.100	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.045	-0.015	7.777	1.935	1.935	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.012	-0.006	8.707	-1.275	-1.275	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.074	0.028	10.983	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.873	-0.947	13.771	4.221	4.221	0.000	0.000	0.000	0.000
68	A	102	LYS	1	0.879	0.952	9.722	-6.566	-6.566	0.000	0.000	0.000	0.000
69	A	103	ILE	0	0.033	0.046	10.620	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	104	HIS	0	0.039	0.016	12.388	-0.257	-0.257	0.000	0.000	0.000	0.000
71	A	105	SER	0	-0.106	-0.068	11.428	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	106	SER	0	0.007	0.006	8.791	-0.754	-0.754	0.000	0.000	0.000	0.000
73	A	107	PHE	0	0.066	0.019	11.020	-0.766	-0.766	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.957	0.992	14.035	-1.707	-1.707	0.000	0.000	0.000	0.000
75	A	109	SER	0	-0.038	0.003	10.065	-0.616	-0.616	0.000	0.000	0.000	0.000
76	A	110	LEU	0	0.035	0.002	8.675	-0.625	-0.625	0.000	0.000	0.000	0.000
77	A	111	SER	0	0.023	0.005	12.616	-0.397	-0.397	0.000	0.000	0.000	0.000
78	A	112	SER	0	-0.045	-0.031	15.288	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	113	ALA	0	-0.008	-0.003	12.980	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	114	ILE	0	-0.041	-0.020	14.458	-0.243	-0.243	0.000	0.000	0.000	0.000
81	A	115	ASN	0	-0.055	-0.036	17.100	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	116	ALA	0	0.010	0.019	17.563	0.124	0.124	0.000	0.000	0.000	0.000
83	A	117	SER	0	-0.021	-0.023	19.619	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	118	THR	0	0.022	0.031	20.627	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	119	GLY	0	-0.022	-0.005	22.575	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	120	ASN	0	-0.035	-0.032	22.346	0.079	0.079	0.000	0.000	0.000	0.000
87	A	121	TYR	0	0.009	-0.004	18.700	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	122	LEU	0	-0.039	-0.009	25.001	0.038	0.038	0.000	0.000	0.000	0.000
89	A	123	LEU	0	-0.012	-0.012	18.987	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	124	GLU	-1	-0.843	-0.888	23.107	-0.523	-0.523	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.000	-0.002	20.132	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.022	0.025	22.013	0.067	0.067	0.000	0.000	0.000	0.000
93	A	127	ASN	0	0.006	0.008	20.279	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.815	0.898	24.635	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	129	LEU	0	0.024	0.014	27.740	0.019	0.019	0.000	0.000	0.000	0.000
96	A	130	PHE	0	0.007	0.004	29.603	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.036	0.010	33.302	0.019	0.019	0.000	0.000	0.000	0.000
98	A	132	GLU	-1	-0.765	-0.856	35.125	0.188	0.188	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.881	0.929	38.706	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	134	SER	0	-0.070	-0.056	40.791	0.012	0.012	0.000	0.000	0.000	0.000
101	A	135	ALA	0	-0.033	-0.012	37.636	0.011	0.011	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.043	-0.024	37.912	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	137	PHE	0	-0.019	-0.012	32.251	0.027	0.027	0.000	0.000	0.000	0.000
104	A	138	ARG	1	0.805	0.909	28.713	-0.810	-0.810	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.891	-0.948	30.471	0.646	0.646	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.771	-0.863	25.967	1.105	1.105	0.000	0.000	0.000	0.000
107	A	141	TYR	0	-0.045	-0.030	24.410	0.029	0.029	0.000	0.000	0.000	0.000
108	A	142	ILE	0	0.034	0.013	26.125	0.003	0.003	0.000	0.000	0.000	0.000
109	A	143	ARG	1	0.836	0.877	24.454	-1.079	-1.079	0.000	0.000	0.000	0.000
110	A	144	LEU	0	-0.033	-0.022	21.401	0.035	0.035	0.000	0.000	0.000	0.000
111	A	145	CYS	0	0.063	0.049	21.986	0.028	0.028	0.000	0.000	0.000	0.000
112	A	146	GLN	0	0.001	-0.012	23.050	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.847	0.930	19.499	-1.658	-1.658	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.050	-0.038	16.159	0.048	0.048	0.000	0.000	0.000	0.000
115	A	149	TYR	0	0.013	0.007	16.717	0.068	0.068	0.000	0.000	0.000	0.000
116	A	150	SER	0	0.008	0.018	21.050	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	151	SER	0	0.008	-0.025	24.103	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.855	-0.910	26.189	0.196	0.196	0.000	0.000	0.000	0.000
119	A	153	PRO	0	-0.016	0.002	28.463	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	154	GLN	0	0.016	0.022	31.109	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	155	ALA	0	-0.005	0.005	34.658	0.003	0.003	0.000	0.000	0.000	0.000
122	A	156	VAL	0	-0.050	-0.033	36.985	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	157	ASP	-1	-0.806	-0.909	39.533	0.160	0.160	0.000	0.000	0.000	0.000
124	A	158	PHE	0	0.006	-0.020	35.687	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	159	LEU	0	-0.044	-0.019	41.600	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.898	-0.946	44.410	0.132	0.132	0.000	0.000	0.000	0.000
127	A	161	CYS	0	-0.067	-0.025	45.104	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	162	ALA	0	0.037	0.027	41.947	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	163	GLU	-1	-0.764	-0.852	41.544	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	164	GLU	-1	-0.892	-0.942	42.801	0.028	0.028	0.000	0.000	0.000	0.000
131	A	165	ALA	0	-0.034	-0.013	39.045	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	166	ARG	1	0.778	0.843	38.148	0.031	0.031	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.921	0.968	38.236	0.053	0.053	0.000	0.000	0.000	0.000
134	A	168	LYS	1	0.869	0.946	38.148	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	169	ILE	0	0.014	0.010	33.060	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	170	ASN	0	-0.003	0.005	34.441	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	171	SER	0	-0.020	-0.023	35.731	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	172	TRP	0	-0.005	0.012	27.515	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	173	VAL	0	0.081	0.036	30.039	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	174	LYS	1	0.954	1.010	31.902	0.168	0.168	0.000	0.000	0.000	0.000
141	A	175	THR	0	-0.053	-0.031	34.146	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	176	GLN	0	-0.024	-0.013	28.714	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	177	THR	0	-0.034	-0.029	28.505	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	178	LYS	1	0.798	0.888	29.358	0.484	0.484	0.000	0.000	0.000	0.000
145	A	179	GLY	0	-0.035	-0.029	33.586	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.855	0.923	31.563	0.498	0.498	0.000	0.000	0.000	0.000
147	A	181	ILE	0	0.049	0.041	29.413	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	182	PRO	0	-0.039	-0.025	32.908	0.038	0.038	0.000	0.000	0.000	0.000
149	A	183	ASN	0	-0.019	-0.039	35.820	0.051	0.051	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.036	0.043	29.392	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	185	LEU	0	0.008	0.010	33.059	0.010	0.010	0.000	0.000	0.000	0.000
152	A	186	PRO	0	0.076	0.049	35.247	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	187	GLU	-1	-0.872	-0.935	38.266	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	188	GLY	0	-0.001	0.001	41.199	0.002	0.002	0.000	0.000	0.000	0.000
155	A	189	SER	0	-0.069	-0.042	36.298	0.021	0.021	0.000	0.000	0.000	0.000
156	A	190	VAL	0	-0.043	-0.022	36.596	0.022	0.022	0.000	0.000	0.000	0.000
157	A	191	ASP	-1	-0.835	-0.909	39.168	0.139	0.139	0.000	0.000	0.000	0.000
158	A	192	GLY	0	0.070	0.029	41.638	0.011	0.011	0.000	0.000	0.000	0.000
159	A	193	ASP	-1	-0.943	-0.963	41.102	0.222	0.222	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.069	-0.039	36.256	0.025	0.025	0.000	0.000	0.000	0.000
161	A	195	ARG	1	0.838	0.910	35.992	-0.248	-0.248	0.000	0.000	0.000	0.000
162	A	196	MET	0	0.001	-0.007	30.157	0.021	0.021	0.000	0.000	0.000	0.000
163	A	197	VAL	0	-0.002	0.016	31.246	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	198	LEU	0	-0.015	-0.010	25.777	0.004	0.004	0.000	0.000	0.000	0.000
165	A	199	VAL	0	0.009	-0.003	27.133	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	200	ASN	0	0.013	0.015	21.484	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	201	ALA	0	-0.016	-0.004	24.605	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	202	VAL	0	-0.002	0.004	21.449	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	203	TYR	0	-0.006	-0.017	24.313	0.036	0.036	0.000	0.000	0.000	0.000
170	A	204	PHE	0	0.024	0.002	22.757	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	205	LYS	1	0.849	0.916	25.615	0.849	0.849	0.000	0.000	0.000	0.000
172	A	206	GLY	0	0.047	0.031	25.535	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	207	LYS	1	0.829	0.916	26.494	0.927	0.927	0.000	0.000	0.000	0.000
174	A	208	TRP	0	-0.037	-0.041	24.620	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	209	LYS	1	0.920	0.959	22.359	1.984	1.984	0.000	0.000	0.000	0.000
176	A	210	THR	0	0.011	-0.022	26.522	0.022	0.022	0.000	0.000	0.000	0.000
177	A	211	PRO	0	-0.080	-0.021	29.763	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	212	PHE	0	0.011	0.009	28.879	0.002	0.002	0.000	0.000	0.000	0.000
179	A	213	GLU	-1	-0.908	-0.956	33.765	-0.651	-0.651	0.000	0.000	0.000	0.000
180	A	214	LYS	1	0.812	0.888	36.545	0.669	0.669	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.946	0.967	39.466	0.484	0.484	0.000	0.000	0.000	0.000
182	A	216	LEU	0	0.014	0.035	39.586	0.036	0.036	0.000	0.000	0.000	0.000
183	A	217	ASN	0	-0.052	-0.040	40.605	0.000	0.000	0.000	0.000	0.000	0.000
184	A	218	GLY	0	-0.006	-0.012	41.790	0.024	0.024	0.000	0.000	0.000	0.000
185	A	219	LEU	0	0.004	0.002	36.834	0.011	0.011	0.000	0.000	0.000	0.000
186	A	220	TYR	0	-0.008	0.007	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.065	-0.028	41.853	0.006	0.006	0.000	0.000	0.000	0.000
188	A	222	PHE	0	0.080	0.058	33.032	0.003	0.003	0.000	0.000	0.000	0.000
189	A	223	ARG	1	0.843	0.900	37.833	0.510	0.510	0.000	0.000	0.000	0.000
190	A	224	VAL	0	-0.005	0.005	37.175	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	225	ASN	0	0.050	0.013	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	226	SER	0	-0.041	-0.027	39.695	0.009	0.009	0.000	0.000	0.000	0.000
193	A	227	ALA	0	-0.027	-0.011	42.156	0.006	0.006	0.000	0.000	0.000	0.000
194	A	228	GLN	0	-0.010	0.008	42.522	0.009	0.009	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.925	0.957	41.900	0.414	0.414	0.000	0.000	0.000	0.000
196	A	230	THR	0	0.038	0.024	40.955	0.034	0.034	0.000	0.000	0.000	0.000
197	A	231	PRO	0	-0.059	-0.031	41.691	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	232	VAL	0	0.030	0.021	37.769	0.004	0.004	0.000	0.000	0.000	0.000
199	A	233	GLN	0	-0.016	0.003	39.392	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	234	MET	0	-0.020	0.014	34.968	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	235	MET	0	-0.038	-0.017	32.160	0.053	0.053	0.000	0.000	0.000	0.000
202	A	236	TYR	0	-0.053	-0.043	34.859	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	237	LEU	0	0.007	0.003	29.050	0.005	0.005	0.000	0.000	0.000	0.000
204	A	238	ARG	1	0.848	0.946	32.364	0.870	0.870	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.781	-0.882	27.704	-1.226	-1.226	0.000	0.000	0.000	0.000
206	A	240	LYS	1	0.862	0.949	26.212	1.371	1.371	0.000	0.000	0.000	0.000
207	A	241	LEU	0	-0.011	-0.010	23.819	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	242	ASN	0	-0.022	-0.006	17.755	0.163	0.163	0.000	0.000	0.000	0.000
209	A	243	ILE	0	0.005	-0.012	21.433	0.047	0.047	0.000	0.000	0.000	0.000
210	A	244	GLY	0	-0.011	-0.014	21.329	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	245	TYR	0	-0.077	-0.065	22.383	0.080	0.080	0.000	0.000	0.000	0.000
212	A	246	ILE	0	-0.043	-0.019	18.550	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.854	-0.945	21.827	-0.953	-0.953	0.000	0.000	0.000	0.000
214	A	248	ASP	-1	-0.915	-0.972	20.550	-1.217	-1.217	0.000	0.000	0.000	0.000
215	A	249	LEU	0	-0.088	-0.048	19.434	0.057	0.057	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.886	0.975	23.782	0.885	0.885	0.000	0.000	0.000	0.000
217	A	251	ALA	0	0.056	0.036	23.943	0.063	0.063	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.025	-0.012	24.233	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	253	ILE	0	-0.047	-0.030	18.150	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	254	LEU	0	0.032	0.019	22.480	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	255	GLU	-1	-0.802	-0.856	17.503	-3.371	-3.371	0.000	0.000	0.000	0.000
222	A	256	LEU	0	0.008	0.003	21.140	0.126	0.126	0.000	0.000	0.000	0.000
223	A	257	PRO	0	0.009	0.012	20.456	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	258	TYR	0	0.017	-0.008	21.793	0.203	0.203	0.000	0.000	0.000	0.000
225	A	259	ALA	0	0.027	0.020	22.850	-0.106	-0.106	0.000	0.000	0.000	0.000
226	A	260	GLY	0	0.002	-0.010	20.625	0.038	0.038	0.000	0.000	0.000	0.000
227	A	261	ASP	-1	-0.919	-0.955	15.217	-3.193	-3.193	0.000	0.000	0.000	0.000
228	A	262	VAL	0	-0.056	-0.033	16.249	-0.257	-0.257	0.000	0.000	0.000	0.000
229	A	263	SER	0	-0.020	-0.034	18.037	0.184	0.184	0.000	0.000	0.000	0.000
230	A	264	MET	0	-0.037	0.005	19.499	0.007	0.007	0.000	0.000	0.000	0.000
231	A	265	PHE	0	0.016	0.001	15.361	-0.131	-0.131	0.000	0.000	0.000	0.000
232	A	266	LEU	0	-0.020	-0.013	20.579	0.159	0.159	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.002	-0.009	19.489	-0.097	-0.097	0.000	0.000	0.000	0.000
234	A	268	LEU	0	-0.008	0.000	23.713	0.109	0.109	0.000	0.000	0.000	0.000
235	A	269	PRO	0	0.024	0.014	27.302	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	270	ASP	-1	-0.771	-0.850	28.730	-0.882	-0.882	0.000	0.000	0.000	0.000
237	A	271	GLU	-1	-0.954	-0.988	31.481	-0.697	-0.697	0.000	0.000	0.000	0.000
238	A	272	ILE	0	-0.059	-0.033	34.565	0.046	0.046	0.000	0.000	0.000	0.000
239	A	273	ALA	0	-0.027	0.005	31.490	0.035	0.035	0.000	0.000	0.000	0.000
240	A	274	ASP	-1	-0.719	-0.861	33.087	-0.521	-0.521	0.000	0.000	0.000	0.000
241	A	275	VAL	0	0.013	-0.003	35.602	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	276	SER	0	-0.070	-0.019	36.100	0.024	0.024	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.008	-0.033	32.828	0.004	0.004	0.000	0.000	0.000	0.000
244	A	278	GLY	0	0.006	0.007	32.964	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	279	LEU	0	-0.005	-0.008	27.680	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	280	GLU	-1	-0.952	-0.962	28.313	-0.468	-0.468	0.000	0.000	0.000	0.000
247	A	281	LEU	0	0.034	0.026	26.419	0.009	0.009	0.000	0.000	0.000	0.000
248	A	282	LEU	0	0.010	0.010	22.573	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	283	GLU	-1	-0.756	-0.869	23.449	-0.762	-0.762	0.000	0.000	0.000	0.000
250	A	284	SER	0	-0.110	-0.061	24.251	0.031	0.031	0.000	0.000	0.000	0.000
251	A	285	GLU	-1	-0.875	-0.948	22.807	-0.676	-0.676	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.009	0.005	18.325	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	287	THR	0	0.001	-0.012	15.843	0.067	0.067	0.000	0.000	0.000	0.000
254	A	288	TYR	0	-0.009	-0.041	6.698	-0.279	-0.279	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.892	-0.942	11.340	-2.584	-2.584	0.000	0.000	0.000	0.000
256	A	290	LYS	1	0.788	0.905	12.618	0.730	0.730	0.000	0.000	0.000	0.000
257	A	291	LEU	0	0.025	0.020	14.458	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	292	ASN	0	0.034	0.018	7.212	0.048	0.048	0.000	0.000	0.000	0.000
259	A	293	LYS	1	0.918	0.966	11.153	1.732	1.732	0.000	0.000	0.000	0.000
260	A	294	TRP	0	-0.003	-0.031	12.533	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	295	THR	0	0.041	0.026	11.824	0.281	0.281	0.000	0.000	0.000	0.000
262	A	296	SER	0	-0.072	-0.021	9.121	-0.663	-0.663	0.000	0.000	0.000	0.000
263	A	297	LYS	1	0.928	0.951	8.496	9.665	9.665	0.000	0.000	0.000	0.000
264	A	298	ASP	-1	-0.861	-0.918	11.851	-4.622	-4.622	0.000	0.000	0.000	0.000
265	A	299	LYS	1	0.827	0.934	13.446	3.543	3.543	0.000	0.000	0.000	0.000
266	A	300	MET	0	-0.050	-0.014	14.872	0.497	0.497	0.000	0.000	0.000	0.000
267	A	301	ALA	0	0.022	0.021	18.324	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	302	GLU	-1	-0.910	-0.959	21.308	-1.814	-1.814	0.000	0.000	0.000	0.000
269	A	303	ASP	-1	-0.875	-0.950	23.045	-1.210	-1.210	0.000	0.000	0.000	0.000
270	A	304	GLU	-1	-0.955	-1.001	26.754	-1.141	-1.141	0.000	0.000	0.000	0.000
271	A	305	VAL	0	-0.027	-0.003	26.324	0.059	0.059	0.000	0.000	0.000	0.000
272	A	306	GLU	-1	-0.777	-0.853	29.663	-0.801	-0.801	0.000	0.000	0.000	0.000
273	A	307	VAL	0	0.000	-0.002	28.260	0.004	0.004	0.000	0.000	0.000	0.000
274	A	308	TYR	0	0.006	-0.008	31.334	0.073	0.073	0.000	0.000	0.000	0.000
275	A	309	ILE	0	0.021	0.012	29.200	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	310	PRO	0	0.035	0.016	32.142	0.041	0.041	0.000	0.000	0.000	0.000
277	A	311	GLN	0	0.009	0.003	33.287	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	312	PHE	0	-0.044	-0.022	28.698	0.051	0.051	0.000	0.000	0.000	0.000
279	A	313	LYS	1	0.876	0.925	33.435	0.516	0.516	0.000	0.000	0.000	0.000
280	A	314	LEU	0	0.003	0.015	29.674	0.018	0.018	0.000	0.000	0.000	0.000
281	A	315	GLU	-1	-0.905	-0.954	32.263	-0.383	-0.383	0.000	0.000	0.000	0.000
282	A	316	GLU	-1	-0.905	-0.940	30.203	-0.412	-0.412	0.000	0.000	0.000	0.000
283	A	317	HIS	0	-0.053	-0.050	31.280	0.029	0.029	0.000	0.000	0.000	0.000
284	A	318	TYR	0	-0.013	-0.018	27.919	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	319	GLU	-1	-0.901	-0.952	30.851	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	320	LEU	0	0.014	-0.008	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	321	ARG	1	0.847	0.940	27.870	-0.102	-0.102	0.000	0.000	0.000	0.000
288	A	322	SER	0	-0.033	-0.019	29.803	0.028	0.028	0.000	0.000	0.000	0.000
289	A	323	ILE	0	0.044	0.029	25.374	0.026	0.026	0.000	0.000	0.000	0.000
290	A	324	LEU	0	0.053	0.017	22.804	0.029	0.029	0.000	0.000	0.000	0.000
291	A	325	ARG	1	0.869	0.936	25.716	-0.161	-0.161	0.000	0.000	0.000	0.000
292	A	326	SER	0	-0.083	-0.047	27.501	0.016	0.016	0.000	0.000	0.000	0.000
293	A	327	MET	0	-0.029	0.012	20.415	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	328	GLY	0	0.044	0.030	23.351	0.070	0.070	0.000	0.000	0.000	0.000
295	A	329	MET	0	-0.081	-0.035	22.066	0.089	0.089	0.000	0.000	0.000	0.000
296	A	330	GLU	-1	-0.910	-0.968	25.650	0.375	0.375	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.783	-0.857	28.687	0.596	0.596	0.000	0.000	0.000	0.000
298	A	332	ALA	0	0.013	0.011	26.810	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	333	PHE	0	0.036	0.011	26.834	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	334	ASN	0	-0.002	0.006	31.550	-0.062	-0.062	0.000	0.000	0.000	0.000
301	A	335	LYS	1	0.962	0.978	34.295	-0.218	-0.218	0.000	0.000	0.000	0.000
302	A	336	GLY	0	0.005	0.011	36.908	0.004	0.004	0.000	0.000	0.000	0.000
303	A	337	ARG	1	0.793	0.854	31.364	-0.569	-0.569	0.000	0.000	0.000	0.000
304	A	338	ALA	0	-0.026	0.017	31.173	0.051	0.051	0.000	0.000	0.000	0.000
305	A	339	ASN	0	0.034	0.039	29.435	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	340	PHE	0	0.049	0.011	26.443	0.066	0.066	0.000	0.000	0.000	0.000
307	A	341	SER	0	-0.012	-0.016	29.871	0.006	0.006	0.000	0.000	0.000	0.000
308	A	342	GLY	0	-0.009	0.006	26.956	0.024	0.024	0.000	0.000	0.000	0.000
309	A	343	MET	0	-0.041	-0.005	26.884	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	344	SER	0	-0.011	-0.034	29.865	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	345	GLU	-1	-0.876	-0.944	33.312	0.724	0.724	0.000	0.000	0.000	0.000
312	A	346	ARG	1	0.909	0.963	34.683	-0.398	-0.398	0.000	0.000	0.000	0.000
313	A	347	ASN	0	-0.012	-0.010	33.047	0.010	0.010	0.000	0.000	0.000	0.000
314	A	348	ASP	-1	-0.825	-0.885	35.038	0.430	0.430	0.000	0.000	0.000	0.000
315	A	349	LEU	0	-0.020	-0.013	32.569	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	350	PHE	0	0.021	-0.004	32.567	0.028	0.028	0.000	0.000	0.000	0.000
317	A	351	LEU	0	0.014	0.021	27.365	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	352	SER	0	0.013	0.002	31.486	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.776	-0.898	31.591	0.056	0.056	0.000	0.000	0.000	0.000
320	A	354	VAL	0	-0.044	-0.030	25.762	0.031	0.031	0.000	0.000	0.000	0.000
321	A	355	PHE	0	0.040	0.020	29.255	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	356	HIS	0	0.013	0.002	24.418	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	357	GLN	0	0.015	-0.004	28.501	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	358	ALA	0	-0.036	-0.003	26.583	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	359	MET	0	-0.023	0.004	28.545	0.008	0.008	0.000	0.000	0.000	0.000
326	A	360	VAL	0	0.017	0.006	27.481	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	361	ASP	-1	-0.891	-0.950	29.882	-0.587	-0.587	0.000	0.000	0.000	0.000
328	A	362	VAL	0	0.011	0.026	28.968	-0.059	-0.059	0.000	0.000	0.000	0.000
329	A	363	ASN	0	-0.015	-0.039	31.473	0.024	0.024	0.000	0.000	0.000	0.000
330	A	364	GLU	-1	-0.700	-0.869	32.108	-0.767	-0.767	0.000	0.000	0.000	0.000
331	A	365	GLU	-1	-0.824	-0.874	32.512	-0.832	-0.832	0.000	0.000	0.000	0.000
332	A	366	GLY	0	0.038	0.009	30.464	-0.061	-0.061	0.000	0.000	0.000	0.000
333	A	367	THR	0	-0.100	-0.085	28.730	0.101	0.101	0.000	0.000	0.000	0.000
334	A	368	GLU	-1	-0.885	-0.919	30.276	-1.007	-1.007	0.000	0.000	0.000	0.000
335	A	369	ALA	0	0.028	0.024	31.670	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	370	ALA	0	0.028	0.025	31.411	0.054	0.054	0.000	0.000	0.000	0.000
337	A	371	ALA	0	0.004	-0.015	33.428	0.027	0.027	0.000	0.000	0.000	0.000
338	A	372	GLY	0	-0.014	0.000	32.140	0.023	0.023	0.000	0.000	0.000	0.000
339	A	373	THR	0	0.101	0.037	31.592	0.027	0.027	0.000	0.000	0.000	0.000
340	A	374	GLY	0	0.004	0.009	33.805	0.039	0.039	0.000	0.000	0.000	0.000
341	A	375	GLY	0	-0.008	0.004	36.621	0.043	0.043	0.000	0.000	0.000	0.000
342	A	376	VAL	0	-0.020	0.006	32.182	0.029	0.029	0.000	0.000	0.000	0.000
343	A	377	MET	0	0.028	0.017	35.529	0.004	0.004	0.000	0.000	0.000	0.000
344	A	378	THR	0	-0.072	-0.051	37.950	0.051	0.051	0.000	0.000	0.000	0.000
345	A	379	GLY	0	-0.006	-0.002	41.327	0.003	0.003	0.000	0.000	0.000	0.000
346	A	380	ARG	1	0.834	0.927	35.370	0.885	0.885	0.000	0.000	0.000	0.000
347	A	381	THR	0	0.013	-0.002	39.952	-0.027	-0.027	0.000	0.000	0.000	0.000
348	A	382	GLY	0	-0.020	0.003	40.391	0.011	0.011	0.000	0.000	0.000	0.000
349	A	383	HIS	1	0.850	0.894	37.933	0.705	0.705	0.000	0.000	0.000	0.000
350	A	384	GLY	0	0.023	0.014	37.578	0.008	0.008	0.000	0.000	0.000	0.000
351	A	385	GLY	0	0.018	0.025	33.504	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	386	PRO	0	0.019	0.009	28.711	0.056	0.056	0.000	0.000	0.000	0.000
353	A	387	GLN	0	-0.028	-0.018	31.074	0.030	0.030	0.000	0.000	0.000	0.000
354	A	388	PHE	0	0.021	0.005	25.796	-0.045	-0.045	0.000	0.000	0.000	0.000
355	A	389	VAL	0	0.014	0.007	30.328	0.015	0.015	0.000	0.000	0.000	0.000
356	A	390	ALA	0	0.030	0.020	30.131	0.019	0.019	0.000	0.000	0.000	0.000
357	A	391	ASP	-1	-0.834	-0.928	32.153	-0.692	-0.692	0.000	0.000	0.000	0.000
358	A	392	HIS	1	0.818	0.885	31.682	0.876	0.876	0.000	0.000	0.000	0.000
359	A	393	PRO	0	0.002	0.003	31.973	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	394	PHE	0	-0.022	0.001	26.921	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	395	LEU	0	-0.007	0.009	22.828	0.050	0.050	0.000	0.000	0.000	0.000
362	A	396	PHE	0	-0.020	-0.021	23.096	-0.087	-0.087	0.000	0.000	0.000	0.000
363	A	397	LEU	0	-0.005	0.003	17.002	0.067	0.067	0.000	0.000	0.000	0.000
364	A	398	ILE	0	-0.008	0.002	20.170	-0.089	-0.089	0.000	0.000	0.000	0.000
365	A	399	MET	0	0.006	0.008	12.215	0.300	0.300	0.000	0.000	0.000	0.000
366	A	400	HIS	0	0.083	0.044	13.839	-0.417	-0.417	0.000	0.000	0.000	0.000
367	A	401	LYS	1	0.861	0.910	12.742	3.452	3.452	0.000	0.000	0.000	0.000
368	A	402	ILE	0	-0.051	-0.016	10.682	-1.145	-1.145	0.000	0.000	0.000	0.000
369	A	403	THR	0	-0.016	-0.042	9.004	-1.202	-1.202	0.000	0.000	0.000	0.000
370	A	404	ASN	0	-0.076	-0.042	8.171	-0.104	-0.104	0.000	0.000	0.000	0.000
371	A	406	ILE	0	0.056	0.025	12.484	0.067	0.067	0.000	0.000	0.000	0.000
372	A	407	LEU	0	-0.041	-0.010	15.616	0.334	0.334	0.000	0.000	0.000	0.000
373	A	408	PHE	0	-0.023	-0.019	18.305	0.284	0.284	0.000	0.000	0.000	0.000
374	A	409	PHE	0	0.021	0.002	18.677	-0.230	-0.230	0.000	0.000	0.000	0.000
375	A	410	GLY	0	0.027	0.012	21.807	0.148	0.148	0.000	0.000	0.000	0.000
376	A	411	ARG	1	0.714	0.818	25.064	0.494	0.494	0.000	0.000	0.000	0.000
377	A	412	PHE	0	0.000	0.001	27.843	0.058	0.058	0.000	0.000	0.000	0.000
378	A	413	SER	0	0.008	-0.035	30.746	-0.028	-0.028	0.000	0.000	0.000	0.000
379	A	414	SER	0	-0.041	-0.020	33.755	0.034	0.034	0.000	0.000	0.000	0.000
380	A	415	PRO	-1	-0.917	-0.937	36.912	-0.469	-0.469	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)