FMO DATABASE

FMODB ID: QMLRY

Calculation Name: 4JB6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: potassium ion

Ligand 3-letter code: K

Ligand of Interest (LOI):

PDB ID: 4JB6

Chain ID: A

ChEMBL ID:

UniProt ID: O54440

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6863494.606549
FMO2-HF: Nuclear repulsion	6709814.614116
FMO2-HF: Total energy	-153679.992432
FMO2-MP2: Total energy	-154123.394742

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-141.29	-139.605	-0.01	-0.853	-0.822	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.892

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	ARG	1	0.819	0.906	3.541	22.261	23.946	-0.010	-0.853	-0.822	-0.003
4	A	5	ARG	1	0.768	0.847	6.175	28.062	28.062	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.024	0.016	8.938	1.042	1.042	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.003	-0.001	12.317	0.813	0.813	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.009	-0.001	15.662	0.299	0.299	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.026	-0.016	18.727	0.582	0.582	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.016	0.017	21.364	0.687	0.687	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.075	-0.024	23.950	-0.587	-0.587	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.023	0.005	26.536	0.371	0.371	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.061	-0.036	29.507	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.021	0.029	32.226	0.310	0.310	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.024	-0.014	34.950	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.019	0.003	36.685	0.190	0.190	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.008	0.009	36.679	0.252	0.252	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.034	0.022	38.721	0.192	0.192	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.006	0.005	38.158	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.759	-0.839	34.736	-8.955	-8.955	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.012	0.029	29.568	0.073	0.073	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.009	-0.002	32.755	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.026	-0.024	34.857	0.163	0.163	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.026	-0.025	34.534	0.251	0.251	0.000	0.000	0.000	0.000
24	A	25	TRP	0	-0.007	-0.027	30.343	0.058	0.058	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.937	-0.967	34.752	-7.782	-7.782	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.026	-0.024	38.165	0.191	0.191	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.031	-0.021	33.125	0.113	0.113	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.008	-0.018	33.531	0.068	0.068	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.038	-0.006	37.297	0.142	0.142	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.035	0.022	39.520	0.192	0.192	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.828	0.920	40.845	7.908	7.908	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.042	0.009	40.820	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.001	-0.010	41.264	0.091	0.091	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.093	-0.044	40.747	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.007	0.006	44.218	0.134	0.134	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.024	-0.010	47.435	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.029	-0.002	45.469	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.935	-0.964	49.186	-6.215	-6.215	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.078	-0.041	45.420	0.136	0.136	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.048	-0.025	48.757	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.844	-0.888	52.007	-5.681	-5.681	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.020	0.003	48.846	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.040	-0.049	53.185	0.008	0.008	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.055	-0.028	55.557	0.048	0.048	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.017	0.009	48.986	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.015	-0.012	49.197	0.069	0.069	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.023	-0.015	45.811	0.044	0.044	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.882	0.943	49.122	5.869	5.869	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.005	0.003	45.397	0.064	0.064	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.053	0.017	43.650	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.020	0.008	40.689	0.107	0.107	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.020	0.010	40.489	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.021	-0.004	38.457	0.025	0.025	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.841	0.915	41.297	7.599	7.599	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.033	0.010	43.846	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.004	-0.004	38.773	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.045	0.029	42.718	0.168	0.168	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.022	0.004	39.947	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.937	-0.985	41.044	-6.997	-6.997	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.952	-0.970	39.736	-7.914	-7.914	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.066	-0.022	35.398	-0.356	-0.356	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.017	-0.006	36.602	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.002	-0.027	40.040	0.277	0.277	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.080	0.028	43.521	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.846	0.917	45.525	7.003	7.003	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.827	-0.873	39.517	-8.059	-8.059	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.086	0.038	41.218	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.931	0.970	42.272	6.643	6.643	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.835	0.931	42.001	7.577	7.577	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.030	0.004	37.469	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.762	-0.887	38.816	-7.829	-7.829	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.038	0.021	39.030	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.010	0.026	32.673	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.005	0.016	34.388	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.034	-0.028	35.054	-0.165	-0.165	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.047	0.011	35.541	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.035	0.030	31.716	-0.235	-0.235	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.034	-0.004	31.065	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.019	0.020	32.458	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.017	0.013	30.471	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.012	-0.022	28.204	-0.501	-0.501	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.007	-0.011	28.555	-0.311	-0.311	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.053	-0.028	30.766	-0.346	-0.346	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.003	0.015	25.821	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.029	0.002	25.372	-0.337	-0.337	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.954	0.994	26.927	9.352	9.352	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.763	-0.849	27.402	-11.575	-11.575	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.064	-0.039	23.263	-0.260	-0.260	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.039	0.023	24.729	-0.375	-0.375	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.040	-0.013	21.378	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.934	-0.960	24.916	-10.676	-10.676	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.035	-0.016	24.956	-0.541	-0.541	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.021	-0.020	24.629	0.502	0.502	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.814	-0.911	25.316	-11.141	-11.141	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.024	0.000	23.032	-0.232	-0.232	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.015	0.002	20.376	-0.262	-0.262	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.851	0.911	20.916	10.766	10.766	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.922	-0.960	20.743	-13.919	-13.919	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.741	0.843	12.766	20.493	20.493	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.040	0.023	17.538	-0.894	-0.894	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.048	0.015	19.534	0.624	0.624	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.080	-0.049	20.877	0.207	0.207	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.002	0.002	20.485	0.220	0.220	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.011	0.011	22.777	-0.202	-0.202	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.019	0.007	26.185	0.261	0.261	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.053	-0.043	27.339	0.333	0.333	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.031	0.009	30.297	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.080	-0.049	31.811	0.109	0.109	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.028	0.020	34.652	0.088	0.088	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.001	0.012	35.370	0.179	0.179	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.025	-0.020	38.750	0.224	0.224	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.085	0.038	41.033	0.262	0.262	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.001	-0.013	41.603	0.345	0.345	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.017	-0.004	39.736	0.198	0.198	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.785	-0.866	44.142	-6.615	-6.615	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.017	0.005	46.997	0.263	0.263	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.031	-0.037	46.075	0.227	0.227	0.000	0.000	0.000	0.000
118	A	119	CYS	0	-0.031	-0.008	46.760	0.105	0.105	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.912	0.965	49.596	6.056	6.056	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.002	-0.003	51.621	0.151	0.151	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.050	-0.024	49.725	0.115	0.115	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.028	-0.029	50.424	0.091	0.091	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.867	-0.919	55.312	-5.542	-5.542	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.035	-0.025	56.633	0.045	0.045	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.044	0.045	55.952	0.046	0.046	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.034	-0.017	52.078	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.881	0.940	52.219	5.685	5.685	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.907	0.950	53.965	5.540	5.540	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.010	0.034	47.397	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.014	0.017	46.859	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.004	-0.004	46.658	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.004	-0.023	43.210	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.025	0.022	42.306	-0.182	-0.182	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.050	0.042	38.541	-0.131	-0.131	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.001	-0.007	37.456	-0.184	-0.184	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.063	0.033	37.399	-0.219	-0.219	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.030	-0.046	38.580	0.067	0.067	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.021	-0.002	34.371	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.040	0.014	29.490	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.041	0.010	28.942	0.043	0.043	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.040	-0.007	29.915	-0.306	-0.306	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.013	0.028	29.708	0.158	0.158	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.045	-0.011	25.697	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.005	0.010	27.984	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.023	-0.019	30.512	0.058	0.058	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.068	0.041	26.524	0.083	0.083	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.075	-0.041	27.175	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.029	-0.012	28.555	0.075	0.075	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.054	-0.056	32.125	-0.120	-0.120	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.002	0.002	27.978	0.135	0.135	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.005	0.015	28.683	-0.209	-0.209	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.065	-0.025	24.248	-0.277	-0.277	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.009	-0.030	23.806	0.175	0.175	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.053	0.060	19.981	-0.282	-0.282	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.033	-0.036	16.742	0.724	0.724	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.007	-0.001	20.055	0.098	0.098	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.042	-0.038	17.722	0.484	0.484	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.016	0.023	24.113	0.112	0.112	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.007	0.004	20.564	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.025	-0.028	25.170	0.381	0.381	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.028	-0.041	24.120	0.051	0.051	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.045	0.029	27.375	0.014	0.014	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.014	0.008	29.743	-0.429	-0.429	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.011	-0.014	23.784	0.060	0.060	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.035	0.008	24.739	-0.513	-0.513	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.020	0.029	24.107	-0.542	-0.542	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.002	-0.011	21.259	-0.662	-0.662	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.015	-0.011	19.832	-0.612	-0.612	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.039	-0.032	19.234	-0.730	-0.730	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.009	0.013	18.581	-0.681	-0.681	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.046	0.010	16.174	-1.035	-1.035	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.051	-0.038	14.713	-1.290	-1.290	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.042	0.030	15.079	-1.027	-1.027	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.032	0.011	13.075	-1.002	-1.002	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.782	0.875	9.886	22.332	22.332	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.053	0.023	10.777	-1.260	-1.260	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.020	0.015	11.079	-1.153	-1.153	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.033	-0.019	7.404	-2.730	-2.730	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.022	-0.021	6.557	-7.528	-7.528	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.010	0.011	8.216	-1.245	-1.245	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.895	-0.930	10.149	-19.140	-19.140	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.014	-0.004	13.428	1.675	1.675	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.822	-0.878	12.704	-25.459	-25.459	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.003	-0.004	14.313	-0.232	-0.232	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.076	-0.003	16.722	0.263	0.263	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.008	0.021	19.108	0.087	0.087	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.002	-0.010	20.364	0.081	0.081	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.037	-0.001	22.415	0.124	0.124	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.009	-0.007	24.940	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.052	-0.051	28.132	0.045	0.045	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.739	-0.865	31.951	-9.529	-9.529	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.022	-0.003	34.859	0.085	0.085	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.026	0.017	38.215	0.055	0.055	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.033	0.034	40.131	0.159	0.159	0.000	0.000	0.000	0.000
195	A	196	CYS	0	-0.034	-0.018	43.428	0.080	0.080	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.065	0.028	45.508	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.053	-0.048	44.095	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.021	0.009	42.075	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.004	0.003	42.786	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.021	0.012	45.207	0.061	0.061	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.013	-0.001	43.400	0.052	0.052	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.006	-0.020	36.933	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.030	0.028	42.760	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.033	-0.018	46.405	0.094	0.094	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.061	-0.037	42.047	0.054	0.054	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.883	0.945	43.658	6.367	6.367	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.013	0.011	40.063	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.038	-0.011	41.627	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.035	-0.025	43.673	0.164	0.164	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.059	-0.053	45.588	0.095	0.095	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.901	0.969	48.104	6.632	6.632	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.054	-0.077	49.924	-0.095	-0.095	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.910	-0.944	51.854	-5.963	-5.963	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.835	-0.892	50.647	-6.150	-6.150	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.037	0.011	47.849	-0.150	-0.150	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.027	-0.018	45.597	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.836	0.896	44.996	6.262	6.262	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.040	-0.009	45.291	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.043	-0.037	38.925	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.772	0.867	41.457	6.925	6.925	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.002	-0.010	36.302	0.041	0.041	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.037	-0.034	32.216	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.736	-0.840	39.026	-6.852	-6.852	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.836	0.906	42.749	6.391	6.391	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.879	-0.910	45.222	-6.333	-6.333	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.683	0.810	39.719	7.721	7.721	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.778	-0.859	44.509	-6.742	-6.742	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.008	0.006	41.947	0.050	0.050	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.045	-0.011	38.138	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.038	0.020	39.827	0.198	0.198	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.002	0.002	38.318	-0.250	-0.250	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.042	-0.044	37.299	0.255	0.255	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.817	-0.917	37.674	-7.982	-7.982	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.008	-0.021	35.804	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.062	-0.075	31.681	-0.075	-0.075	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.043	0.031	28.773	0.174	0.174	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.015	-0.007	26.027	-0.243	-0.243	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.020	-0.002	21.534	0.190	0.190	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.020	-0.001	20.416	-0.175	-0.175	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.011	-0.001	16.393	-0.307	-0.307	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.705	-0.805	16.131	-16.148	-16.148	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.816	-0.916	9.919	-29.886	-29.886	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.025	-0.003	10.603	1.595	1.595	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.816	-0.912	10.555	-22.767	-22.767	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.078	-0.044	13.118	2.046	2.046	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.005	0.001	15.366	1.317	1.317	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.826	0.893	12.662	23.281	23.281	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.033	-0.010	16.961	1.053	1.053	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.730	0.829	18.667	15.368	15.368	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.018	0.000	20.953	0.658	0.658	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.018	-0.008	20.091	0.604	0.604	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.797	0.891	21.470	12.022	12.022	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.011	-0.005	16.916	-0.091	-0.091	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.109	-0.080	20.821	0.623	0.623	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.003	-0.004	19.479	0.272	0.272	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.793	-0.876	11.271	-26.255	-26.255	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.028	-0.012	14.264	0.975	0.975	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.001	0.003	11.651	-1.706	-1.706	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.018	-0.008	10.769	-2.424	-2.424	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.024	-0.006	12.828	1.603	1.603	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.021	-0.006	13.867	-0.972	-0.972	0.000	0.000	0.000	0.000
262	A	263	MET	0	0.014	-0.005	15.568	0.839	0.839	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.095	-0.070	18.471	-0.143	-0.143	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.083	0.049	21.111	0.120	0.120	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.860	-0.942	24.550	-10.698	-10.698	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.081	-0.041	27.289	0.103	0.103	0.000	0.000	0.000	0.000
267	A	268	PHE	0	0.002	0.022	29.063	0.200	0.200	0.000	0.000	0.000	0.000
268	A	269	HIS	0	0.068	0.031	32.400	0.129	0.129	0.000	0.000	0.000	0.000
269	A	270	MET	0	-0.018	-0.005	33.073	-0.216	-0.216	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.024	-0.028	34.420	-0.152	-0.152	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.019	0.024	35.336	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.039	0.026	31.192	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.042	-0.015	30.537	0.269	0.269	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.894	-0.963	33.026	-7.986	-7.986	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.869	-0.937	31.198	-9.647	-9.647	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.038	0.027	29.821	-0.264	-0.264	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.006	-0.016	27.335	-0.526	-0.526	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.024	-0.019	24.617	-0.498	-0.498	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.098	0.070	23.519	-0.671	-0.671	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.009	0.006	23.467	-0.538	-0.538	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.833	0.910	21.046	11.330	11.330	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.076	0.000	19.315	-0.925	-0.925	0.000	0.000	0.000	0.000
283	A	284	MET	0	0.071	0.046	18.650	-0.874	-0.874	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.922	0.962	18.557	11.921	11.921	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.079	-0.040	15.064	-1.078	-1.078	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.045	0.023	13.969	-1.402	-1.402	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.004	0.008	14.352	-1.105	-1.105	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.934	0.966	12.569	16.030	16.030	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.774	-0.849	9.354	-29.297	-29.297	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.007	0.001	9.518	-2.353	-2.353	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.052	-0.011	10.529	-0.703	-0.703	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.057	-0.031	11.207	0.776	0.776	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.791	-0.863	15.051	-13.821	-13.821	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.009	-0.009	18.326	0.048	0.048	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.848	0.872	21.213	13.121	13.121	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.034	-0.012	16.843	-0.237	-0.237	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.009	0.013	20.390	-0.256	-0.256	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.771	-0.841	22.299	-11.979	-11.979	0.000	0.000	0.000	0.000
299	A	300	TYR	0	-0.020	-0.025	24.450	0.365	0.365	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.006	-0.004	24.300	-0.680	-0.680	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.003	0.001	25.691	0.469	0.469	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.013	-0.013	26.526	-0.392	-0.392	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.054	-0.030	28.320	0.037	0.037	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.049	0.003	29.857	0.255	0.255	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.043	0.008	33.150	0.161	0.161	0.000	0.000	0.000	0.000
306	A	307	SER	0	0.068	0.042	35.579	0.196	0.196	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.042	-0.027	36.752	0.211	0.211	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.042	0.018	38.816	-0.129	-0.129	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.043	0.020	37.403	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.000	-0.004	34.099	-0.186	-0.186	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.754	-0.878	33.426	-8.751	-8.751	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.060	0.021	34.425	-0.219	-0.219	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.045	0.033	31.973	-0.149	-0.149	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.766	-0.881	28.275	-11.007	-11.007	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.004	0.004	30.063	-0.323	-0.323	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.020	0.020	31.834	-0.121	-0.121	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.019	-0.007	26.859	-0.241	-0.241	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.024	-0.006	26.792	-0.399	-0.399	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.867	0.920	27.698	8.418	8.418	0.000	0.000	0.000	0.000
320	A	321	SER	0	-0.067	-0.022	27.255	-0.181	-0.181	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.115	-0.062	22.077	-0.420	-0.420	0.000	0.000	0.000	0.000
322	A	323	PHE	0	-0.009	-0.018	22.335	-0.483	-0.483	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.002	0.019	25.992	0.035	0.035	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.899	-0.966	29.213	-9.105	-9.105	0.000	0.000	0.000	0.000
325	A	326	HIS	0	-0.046	-0.023	25.240	0.348	0.348	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.007	-0.012	28.597	-0.121	-0.121	0.000	0.000	0.000	0.000
327	A	328	HIS	0	0.007	0.008	29.839	0.097	0.097	0.000	0.000	0.000	0.000
328	A	329	ALA	0	-0.047	-0.007	29.320	0.207	0.207	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.056	-0.006	25.929	-0.109	-0.109	0.000	0.000	0.000	0.000
330	A	331	SER	0	0.004	-0.020	28.487	0.313	0.313	0.000	0.000	0.000	0.000
331	A	332	MET	0	-0.066	-0.028	28.769	-0.574	-0.574	0.000	0.000	0.000	0.000
332	A	333	SER	0	0.021	-0.005	30.352	0.194	0.194	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.010	0.004	30.952	-0.353	-0.353	0.000	0.000	0.000	0.000
334	A	335	THR	0	0.083	0.048	31.597	0.202	0.202	0.000	0.000	0.000	0.000
335	A	336	LYS	1	0.804	0.909	30.209	10.366	10.366	0.000	0.000	0.000	0.000
336	A	337	SER	0	-0.024	0.008	35.504	0.293	0.293	0.000	0.000	0.000	0.000
337	A	338	MET	0	-0.025	0.031	35.868	0.240	0.240	0.000	0.000	0.000	0.000
338	A	339	THR	0	0.006	-0.016	34.655	0.131	0.131	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.047	0.053	37.570	0.117	0.117	0.000	0.000	0.000	0.000
340	A	341	HIS	0	0.004	-0.011	31.564	-0.286	-0.286	0.000	0.000	0.000	0.000
341	A	342	LEU	0	-0.002	0.006	33.036	0.158	0.158	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.029	-0.031	33.138	-0.211	-0.211	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.022	0.013	29.423	-0.279	-0.279	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.010	-0.004	28.436	-0.473	-0.473	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.023	0.007	29.462	-0.211	-0.211	0.000	0.000	0.000	0.000
346	A	347	GLY	0	0.120	0.049	26.066	-0.105	-0.105	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.049	-0.020	25.072	-0.542	-0.542	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.004	-0.011	26.207	-0.207	-0.207	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.803	-0.882	27.326	-10.486	-10.486	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.021	0.003	22.473	-0.262	-0.262	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.000	-0.007	24.090	-0.235	-0.235	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.029	-0.007	26.206	0.045	0.045	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.009	-0.012	23.401	0.115	0.115	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.027	-0.017	21.355	-0.221	-0.221	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.027	-0.013	23.894	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.032	0.027	26.657	0.216	0.216	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.086	-0.039	20.898	0.045	0.045	0.000	0.000	0.000	0.000
358	A	359	ARG	1	0.812	0.879	24.973	10.781	10.781	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.794	-0.858	26.590	-10.182	-10.182	0.000	0.000	0.000	0.000
360	A	361	GLN	0	-0.089	-0.048	25.794	0.358	0.358	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.035	0.018	29.732	0.345	0.345	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.018	0.012	30.567	-0.329	-0.329	0.000	0.000	0.000	0.000
363	A	364	PRO	0	-0.011	-0.013	30.568	0.339	0.339	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.050	0.055	33.534	-0.128	-0.128	0.000	0.000	0.000	0.000
365	A	366	THR	0	-0.040	-0.030	35.634	-0.260	-0.260	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.011	-0.010	37.367	0.203	0.203	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.041	-0.048	40.919	0.072	0.072	0.000	0.000	0.000	0.000
368	A	369	LEU	0	-0.009	0.019	38.626	0.087	0.087	0.000	0.000	0.000	0.000
369	A	370	ASP	-1	-0.814	-0.899	42.492	-6.749	-6.749	0.000	0.000	0.000	0.000
370	A	371	ASN	0	-0.076	-0.046	45.570	0.196	0.196	0.000	0.000	0.000	0.000
371	A	372	PRO	0	0.017	0.007	41.027	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.785	-0.873	41.346	-7.115	-7.115	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.909	-0.963	41.948	-7.006	-7.006	0.000	0.000	0.000	0.000
374	A	375	GLY	0	-0.033	-0.014	39.568	-0.177	-0.177	0.000	0.000	0.000	0.000
375	A	376	CYS	0	-0.105	-0.044	37.508	-0.359	-0.359	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.829	-0.907	37.363	-8.246	-8.246	0.000	0.000	0.000	0.000
377	A	378	LEU	0	0.007	0.012	31.639	-0.063	-0.063	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.760	-0.838	33.151	-8.925	-8.925	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.030	-0.021	33.500	-0.307	-0.307	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.031	-0.006	33.127	0.055	0.055	0.000	0.000	0.000	0.000
381	A	382	ALA	0	0.035	0.024	36.264	0.025	0.025	0.000	0.000	0.000	0.000
382	A	383	HIS	0	-0.047	-0.018	39.686	0.050	0.050	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.944	-0.976	40.567	-7.312	-7.312	0.000	0.000	0.000	0.000
384	A	385	ALA	0	-0.006	-0.001	36.219	-0.180	-0.180	0.000	0.000	0.000	0.000
385	A	386	LYS	1	0.888	0.926	34.504	9.044	9.044	0.000	0.000	0.000	0.000
386	A	387	PRO	0	-0.018	-0.013	33.701	-0.359	-0.359	0.000	0.000	0.000	0.000
387	A	388	ARG	1	0.763	0.859	27.775	10.846	10.846	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.856	0.924	23.747	12.389	12.389	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.000	-0.015	24.054	-0.052	-0.052	0.000	0.000	0.000	0.000
390	A	391	ASP	-1	-0.841	-0.906	19.633	-15.745	-15.745	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.009	-0.004	17.998	-0.788	-0.788	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.033	0.016	20.507	0.769	0.769	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.028	-0.020	19.503	-0.800	-0.800	0.000	0.000	0.000	0.000
394	A	395	SER	0	0.000	0.021	21.520	0.729	0.729	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.004	-0.017	22.338	-1.208	-1.208	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.003	0.002	24.513	0.267	0.267	0.000	0.000	0.000	0.000
397	A	398	PHE	0	0.046	0.014	24.116	-0.387	-0.387	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.038	0.030	27.757	0.384	0.384	0.000	0.000	0.000	0.000
399	A	400	PHE	0	0.001	-0.022	29.584	0.049	0.049	0.000	0.000	0.000	0.000
400	A	401	GLY	0	-0.033	-0.017	30.264	-0.252	-0.252	0.000	0.000	0.000	0.000
401	A	402	GLY	0	0.014	0.026	29.141	-0.159	-0.159	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.013	0.003	25.066	-0.614	-0.614	0.000	0.000	0.000	0.000
403	A	404	ASN	0	0.003	-0.013	23.189	0.379	0.379	0.000	0.000	0.000	0.000
404	A	405	GLY	0	0.040	0.004	20.565	-0.630	-0.630	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.007	-0.013	19.439	0.620	0.620	0.000	0.000	0.000	0.000
406	A	407	LEU	0	-0.045	-0.008	17.109	-1.105	-1.105	0.000	0.000	0.000	0.000
407	A	408	VAL	0	0.000	-0.004	15.406	0.852	0.852	0.000	0.000	0.000	0.000
408	A	409	PHE	0	0.036	0.008	15.986	-1.231	-1.231	0.000	0.000	0.000	0.000
409	A	410	ARG	1	0.891	0.932	14.438	19.039	19.039	0.000	0.000	0.000	0.000
410	A	411	ARG	1	0.888	0.943	18.183	13.336	13.336	0.000	0.000	0.000	0.000
411	A	412	PHE	0	-0.021	-0.018	14.138	-0.840	-0.840	0.000	0.000	0.000	0.000
412	A	413	ALA	-1	-0.873	-0.911	14.886	-19.690	-19.690	0.000	0.000	0.000	0.000

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