FMO DATABASE

FMODB ID: GR3K1

Calculation Name: 6K8H-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate

Ligand 3-letter code: PLR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6K8H

Chain ID: B

ChEMBL ID:

UniProt ID: D1C218

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7543747.75737
FMO2-HF: Nuclear repulsion	7378987.815289
FMO2-HF: Total energy	-164759.942081
FMO2-MP2: Total energy	-165242.522629

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
-291.276	-289.179	14.313	-9.246	-7.165	-0.11

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.861

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	10	ASN	0	-0.054	-0.037	3.419	7.581	9.348	-0.014	-0.839	-0.914	-0.003
4	A	11	VAL	0	0.075	0.047	3.328	6.927	7.212	0.021	-0.066	-0.241	0.000
55	A	62	GLU	-1	-0.754	-0.882	1.792	-120.061	-122.314	13.686	-6.730	-4.703	-0.089
56	A	63	GLU	-1	-0.814	-0.890	5.073	-24.434	-24.469	-0.001	-0.003	0.039	0.000
401	A	408	GLY	0	0.005	0.019	3.768	-7.955	-7.841	-0.001	-0.039	-0.074	0.000
402	A	409	ARG	1	0.791	0.848	2.654	2.670	4.765	0.624	-1.560	-1.159	-0.018
403	A	410	GLY	0	0.014	0.023	4.356	2.297	2.399	-0.001	-0.009	-0.091	0.000
404	A	411	ILE	0	-0.018	-0.004	5.181	6.815	6.837	-0.001	0.000	-0.022	0.000
5	A	12	TYR	0	0.021	0.017	5.826	5.443	5.443	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.751	0.844	8.500	31.378	31.378	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.922	-0.947	7.664	-31.930	-31.930	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.051	-0.038	11.232	1.052	1.052	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.005	0.000	14.261	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	17	SER	0	-0.015	0.001	10.356	0.559	0.559	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.032	-0.001	11.594	1.935	1.935	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.066	-0.042	11.664	1.609	1.609	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.000	0.014	13.376	1.520	1.520	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.855	-0.931	15.521	-15.788	-15.788	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.115	-0.062	15.060	1.414	1.414	0.000	0.000	0.000	0.000
16	A	23	PHE	0	0.038	0.019	17.448	1.199	1.199	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.892	-0.939	19.174	-12.262	-12.262	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.941	0.963	20.678	14.892	14.892	0.000	0.000	0.000	0.000
19	A	26	ALA	0	0.016	0.019	21.578	0.685	0.685	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.911	0.949	22.737	13.529	13.529	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.791	0.893	24.225	12.708	12.708	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.054	-0.023	26.711	0.445	0.445	0.000	0.000	0.000	0.000
23	A	30	LEU	0	-0.004	0.017	24.078	0.187	0.187	0.000	0.000	0.000	0.000
24	A	31	PRO	0	0.042	0.013	27.045	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.005	0.010	25.544	-0.329	-0.329	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.012	-0.007	22.546	-0.606	-0.606	0.000	0.000	0.000	0.000
27	A	34	ASN	0	-0.059	-0.043	21.179	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.038	0.006	23.547	0.643	0.643	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.886	0.936	21.400	14.572	14.572	0.000	0.000	0.000	0.000
30	A	37	THR	0	0.076	0.043	22.492	-0.593	-0.593	0.000	0.000	0.000	0.000
31	A	38	THR	0	-0.023	-0.014	21.427	-0.350	-0.350	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.024	-0.011	17.730	-0.561	-0.561	0.000	0.000	0.000	0.000
33	A	40	TYR	0	-0.028	-0.013	17.657	-0.601	-0.601	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.002	-0.007	14.756	-0.582	-0.582	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.022	0.039	17.020	0.010	0.010	0.000	0.000	0.000	0.000
36	A	43	PRO	0	0.014	-0.007	15.281	-1.126	-1.126	0.000	0.000	0.000	0.000
37	A	44	TYR	0	-0.021	-0.009	12.530	2.281	2.281	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.015	0.012	14.219	-1.098	-1.098	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.043	0.030	9.821	0.326	0.326	0.000	0.000	0.000	0.000
40	A	47	TYR	0	-0.002	-0.010	11.903	1.723	1.723	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.018	0.000	12.639	-1.517	-1.517	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.024	-0.009	12.922	1.523	1.523	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.876	0.933	11.613	25.043	25.043	0.000	0.000	0.000	0.000
44	A	51	GLY	0	0.056	0.024	13.761	-1.686	-1.686	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.740	0.838	10.777	26.010	26.010	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.069	0.040	15.428	-0.885	-0.885	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.054	0.026	15.361	0.040	0.040	0.000	0.000	0.000	0.000
48	A	55	VAL	0	-0.014	0.010	9.841	-1.308	-1.308	0.000	0.000	0.000	0.000
49	A	56	ILE	0	-0.023	-0.008	10.141	2.218	2.218	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.019	-0.016	8.990	-3.122	-3.122	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.774	-0.868	7.423	-36.526	-36.526	0.000	0.000	0.000	0.000
52	A	59	ALA	0	-0.022	-0.031	10.118	0.174	0.174	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.781	-0.886	7.456	-26.219	-26.219	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.037	-0.007	7.274	-1.589	-1.589	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.759	0.863	4.894	42.272	42.272	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.038	0.028	7.434	4.210	4.210	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.788	-0.880	10.687	-21.497	-21.497	0.000	0.000	0.000	0.000
60	A	67	PHE	0	0.065	0.033	12.691	1.820	1.820	0.000	0.000	0.000	0.000
61	A	68	VAL	0	-0.023	0.012	14.321	1.586	1.586	0.000	0.000	0.000	0.000
62	A	69	ASN	0	-0.005	-0.036	16.412	1.433	1.433	0.000	0.000	0.000	0.000
63	A	70	ASN	0	0.028	0.017	17.895	0.852	0.852	0.000	0.000	0.000	0.000
64	A	71	TYR	0	0.003	-0.007	18.790	0.914	0.914	0.000	0.000	0.000	0.000
65	A	72	THR	0	-0.002	-0.022	20.788	1.158	1.158	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.004	0.018	22.657	0.387	0.387	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.004	0.003	20.057	0.501	0.501	0.000	0.000	0.000	0.000
68	A	75	ILE	0	0.027	0.013	21.356	-0.675	-0.675	0.000	0.000	0.000	0.000
69	A	76	HIS	0	-0.005	0.008	23.465	-0.345	-0.345	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.019	0.016	19.327	-0.241	-0.241	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.118	-0.075	15.466	1.169	1.169	0.000	0.000	0.000	0.000
72	A	79	ALA	0	-0.023	-0.022	18.996	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.752	-0.871	21.714	-12.021	-12.021	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.027	0.005	23.649	0.319	0.319	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.784	-0.863	26.428	-10.488	-10.488	0.000	0.000	0.000	0.000
76	A	83	ILE	0	-0.035	-0.024	26.448	0.416	0.416	0.000	0.000	0.000	0.000
77	A	84	ASN	0	-0.018	-0.003	23.913	0.359	0.359	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.920	-0.966	28.292	-9.753	-9.753	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.070	-0.029	31.399	0.381	0.381	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.015	0.003	30.333	0.302	0.302	0.000	0.000	0.000	0.000
81	A	88	ILE	0	-0.025	-0.022	29.013	0.232	0.232	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.901	0.955	33.190	9.349	9.349	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.017	0.009	35.874	0.246	0.246	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.065	-0.043	31.976	0.133	0.133	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.064	-0.019	36.585	0.116	0.116	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.903	-0.934	39.696	-7.400	-7.400	0.000	0.000	0.000	0.000
87	A	94	GLY	0	-0.023	-0.015	40.020	0.188	0.188	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.015	-0.018	35.388	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	96	ALA	0	-0.001	-0.014	38.019	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.010	0.018	40.489	0.105	0.105	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.045	-0.016	44.323	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	99	MET	0	-0.041	-0.035	46.381	0.205	0.205	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.038	0.041	45.713	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	101	THR	0	-0.035	-0.049	42.400	0.076	0.076	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.899	-0.955	44.921	-6.926	-6.926	0.000	0.000	0.000	0.000
96	A	103	HIS	0	0.020	0.016	39.709	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.870	-0.943	40.811	-7.392	-7.392	0.000	0.000	0.000	0.000
98	A	105	ILE	0	-0.018	0.003	42.165	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.058	0.036	41.555	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.056	-0.030	35.861	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.005	-0.013	39.825	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.910	-0.943	42.464	-6.986	-6.986	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.001	0.010	36.767	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.043	-0.043	36.097	-0.146	-0.146	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.057	-0.046	40.008	0.032	0.032	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.958	-0.973	42.632	-7.287	-7.287	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.799	0.913	34.577	8.888	8.888	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.011	0.001	38.253	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.010	0.002	41.077	0.141	0.141	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.043	-0.037	42.225	0.169	0.169	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.079	-0.029	39.605	0.109	0.109	0.000	0.000	0.000	0.000
112	A	119	GLN	0	0.056	0.029	44.317	0.093	0.093	0.000	0.000	0.000	0.000
113	A	120	GLN	0	0.000	-0.008	46.645	0.058	0.058	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.027	0.004	41.165	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.881	0.939	42.357	7.113	7.113	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.029	0.016	37.444	-0.184	-0.184	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.090	-0.048	36.384	0.198	0.198	0.000	0.000	0.000	0.000
118	A	125	ASN	0	0.009	-0.025	34.795	-0.234	-0.234	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.013	-0.005	31.926	-0.375	-0.375	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.103	0.037	31.673	0.272	0.272	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.020	0.010	32.592	0.126	0.126	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.855	-0.914	34.529	-8.376	-8.376	0.000	0.000	0.000	0.000
123	A	130	ALA	0	-0.026	0.008	35.824	0.259	0.259	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.054	0.020	35.362	0.274	0.274	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.031	-0.006	38.200	0.263	0.263	0.000	0.000	0.000	0.000
126	A	133	MET	0	-0.062	-0.027	40.407	0.282	0.282	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.051	0.032	41.136	0.216	0.216	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.010	0.006	40.576	0.193	0.193	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.872	0.925	43.982	7.211	7.211	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.023	0.015	45.926	0.175	0.175	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.062	0.030	46.720	0.159	0.159	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.864	0.953	45.550	7.038	7.038	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.043	-0.018	50.272	0.150	0.150	0.000	0.000	0.000	0.000
134	A	141	TYR	0	-0.110	-0.078	51.456	0.099	0.099	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.005	-0.017	51.818	0.120	0.120	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.022	0.002	54.206	0.121	0.121	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.792	0.911	52.696	6.003	6.003	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.022	-0.019	51.609	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.835	0.908	48.802	6.118	6.118	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.045	-0.014	42.329	0.021	0.021	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.042	0.027	44.484	0.025	0.025	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.783	0.891	35.275	8.810	8.810	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.049	0.020	37.474	0.085	0.085	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.735	-0.846	37.056	-8.750	-8.750	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.003	0.006	33.348	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	153	CYS	0	-0.047	-0.004	31.810	-0.401	-0.401	0.000	0.000	0.000	0.000
147	A	154	TYR	0	-0.025	-0.016	28.238	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.009	-0.022	31.624	0.033	0.033	0.000	0.000	0.000	0.000
149	A	156	GLY	0	-0.011	-0.002	31.204	0.193	0.193	0.000	0.000	0.000	0.000
150	A	157	SER	0	-0.038	-0.032	31.939	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	158	TYR	0	0.055	0.028	33.847	0.228	0.228	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.872	-0.938	37.601	-8.035	-8.035	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.005	-0.027	39.477	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.023	0.015	37.340	0.046	0.046	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.881	-0.942	34.459	-9.421	-9.421	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.042	0.032	35.709	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	164	SER	0	0.014	0.000	36.780	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.050	-0.027	30.748	-0.149	-0.149	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.083	-0.034	29.540	-0.211	-0.211	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.035	0.001	32.711	0.299	0.299	0.000	0.000	0.000	0.000
161	A	168	SER	0	-0.013	-0.011	35.057	-0.208	-0.208	0.000	0.000	0.000	0.000
162	A	169	GLY	0	-0.013	-0.002	35.914	0.008	0.008	0.000	0.000	0.000	0.000
163	A	170	LYS	1	0.924	0.950	36.656	7.563	7.563	0.000	0.000	0.000	0.000
164	A	171	PRO	0	0.018	0.022	40.411	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.025	0.008	43.278	0.003	0.003	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.997	-1.005	46.503	-6.194	-6.194	0.000	0.000	0.000	0.000
167	A	174	ASP	-1	-0.857	-0.929	48.533	-6.565	-6.565	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.041	-0.012	47.075	0.036	0.036	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.049	-0.022	45.664	-0.154	-0.154	0.000	0.000	0.000	0.000
170	A	177	PRO	0	-0.033	-0.028	40.670	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	178	VAL	0	0.020	0.024	41.548	0.149	0.149	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.041	0.037	41.044	-0.248	-0.248	0.000	0.000	0.000	0.000
173	A	180	THR	0	-0.030	-0.030	37.834	0.132	0.132	0.000	0.000	0.000	0.000
174	A	181	PRO	0	-0.010	-0.006	38.858	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	182	TYR	0	-0.026	-0.004	29.118	-0.333	-0.333	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.056	0.038	34.141	-0.286	-0.286	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.001	-0.001	35.734	0.227	0.227	0.000	0.000	0.000	0.000
178	A	185	GLY	0	-0.016	-0.016	37.411	0.072	0.072	0.000	0.000	0.000	0.000
179	A	186	THR	0	-0.023	-0.018	38.958	0.110	0.110	0.000	0.000	0.000	0.000
180	A	187	PRO	0	0.006	0.002	41.434	0.125	0.125	0.000	0.000	0.000	0.000
181	A	188	GLN	0	-0.006	-0.017	45.205	-0.127	-0.127	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.021	0.004	47.184	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.022	0.003	42.173	0.036	0.036	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.011	0.016	41.421	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.833	-0.904	44.834	-6.527	-6.527	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.103	-0.069	46.233	0.129	0.129	0.000	0.000	0.000	0.000
187	A	194	VAL	0	-0.008	-0.010	41.609	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	195	VAL	0	0.029	0.019	44.945	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.028	-0.014	39.819	-0.156	-0.156	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.026	0.014	41.817	0.128	0.128	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.003	0.002	40.336	-0.271	-0.271	0.000	0.000	0.000	0.000
192	A	199	PHE	0	0.009	-0.013	35.231	0.124	0.124	0.000	0.000	0.000	0.000
193	A	200	ASN	0	0.005	-0.005	36.642	0.081	0.081	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.816	-0.883	40.062	-7.067	-7.067	0.000	0.000	0.000	0.000
195	A	202	ILE	0	-0.007	-0.012	43.157	0.038	0.038	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.831	-0.889	45.943	-6.303	-6.303	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.027	0.001	46.319	0.119	0.119	0.000	0.000	0.000	0.000
198	A	205	THR	0	-0.029	-0.033	43.974	0.003	0.003	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.793	-0.876	46.321	-6.307	-6.307	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.844	0.909	49.005	6.568	6.568	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.000	0.007	45.904	0.088	0.088	0.000	0.000	0.000	0.000
202	A	209	ILE	0	-0.009	-0.006	46.475	0.037	0.037	0.000	0.000	0.000	0.000
203	A	210	GLU	-1	-0.836	-0.908	50.430	-5.580	-5.580	0.000	0.000	0.000	0.000
204	A	211	GLN	0	-0.038	-0.008	52.551	0.086	0.086	0.000	0.000	0.000	0.000
205	A	212	HIS	0	-0.042	-0.024	50.591	0.085	0.085	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.859	0.942	53.252	5.541	5.541	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.915	-0.958	54.501	-5.545	-5.545	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.883	-0.945	52.985	-6.015	-6.015	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.017	-0.002	47.918	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.008	0.006	48.835	0.074	0.074	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.015	-0.020	45.056	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.004	0.003	42.921	0.018	0.018	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.045	-0.006	37.698	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	221	ILE	0	0.012	-0.009	37.973	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	222	ASP	-1	-0.835	-0.905	31.310	-10.190	-10.190	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.015	0.000	34.335	0.058	0.058	0.000	0.000	0.000	0.000
217	A	224	ASN	0	-0.025	-0.023	29.542	0.075	0.075	0.000	0.000	0.000	0.000
218	A	225	PRO	0	0.059	0.056	29.955	-0.462	-0.462	0.000	0.000	0.000	0.000
219	A	226	ARG	1	0.942	0.973	23.055	12.528	12.528	0.000	0.000	0.000	0.000
220	A	227	SER	0	-0.069	-0.045	26.590	-0.430	-0.430	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.009	0.012	28.150	0.056	0.056	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.022	0.011	26.544	0.175	0.175	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.086	-0.038	24.668	-0.271	-0.271	0.000	0.000	0.000	0.000
224	A	231	TYR	0	-0.039	-0.036	28.058	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	232	PRO	0	0.007	-0.011	31.425	0.131	0.131	0.000	0.000	0.000	0.000
226	A	233	ALA	0	0.025	0.023	34.138	0.136	0.136	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.844	-0.907	37.553	-8.213	-8.213	0.000	0.000	0.000	0.000
228	A	235	PRO	0	0.030	0.010	39.753	0.171	0.171	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.016	0.004	42.489	0.129	0.129	0.000	0.000	0.000	0.000
230	A	237	PHE	0	-0.008	0.007	39.910	0.163	0.163	0.000	0.000	0.000	0.000
231	A	238	LEU	0	0.027	0.010	39.766	0.114	0.114	0.000	0.000	0.000	0.000
232	A	239	GLN	0	-0.006	-0.014	43.260	0.008	0.008	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.822	0.883	46.671	6.592	6.592	0.000	0.000	0.000	0.000
234	A	241	LEU	0	0.039	0.027	42.822	0.113	0.113	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.749	0.850	46.327	6.825	6.825	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.915	-0.947	47.821	-6.000	-6.000	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.009	-0.003	49.367	0.104	0.104	0.000	0.000	0.000	0.000
238	A	245	THR	0	-0.025	-0.037	46.892	0.072	0.072	0.000	0.000	0.000	0.000
239	A	246	ARG	1	0.940	0.983	50.301	6.112	6.112	0.000	0.000	0.000	0.000
240	A	247	ALA	0	-0.025	-0.014	52.537	0.114	0.114	0.000	0.000	0.000	0.000
241	A	248	TYR	0	-0.064	-0.059	53.768	0.146	0.146	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.014	0.014	54.192	0.023	0.023	0.000	0.000	0.000	0.000
243	A	250	ILE	0	-0.082	-0.022	48.397	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	251	VAL	0	0.006	-0.006	46.118	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.016	-0.003	43.275	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.016	-0.018	40.071	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	254	PHE	0	0.049	0.009	38.073	-0.120	-0.120	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.833	-0.919	33.484	-9.625	-9.625	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.695	-0.828	33.512	-9.246	-9.246	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.074	-0.033	29.754	-0.316	-0.316	0.000	0.000	0.000	0.000
251	A	258	ILE	0	-0.050	-0.035	25.488	-0.429	-0.429	0.000	0.000	0.000	0.000
252	A	259	SER	0	0.012	-0.021	28.816	-0.123	-0.123	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.067	0.045	30.957	0.038	0.038	0.000	0.000	0.000	0.000
254	A	261	ARG	1	0.806	0.870	22.398	13.355	13.355	0.000	0.000	0.000	0.000
255	A	262	SER	0	-0.082	-0.059	29.067	-0.400	-0.400	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.846	-0.938	30.742	-8.879	-8.879	0.000	0.000	0.000	0.000
257	A	264	TYR	0	-0.033	-0.005	33.693	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.050	0.024	35.645	0.097	0.097	0.000	0.000	0.000	0.000
259	A	266	GLY	0	-0.028	-0.001	34.744	0.183	0.183	0.000	0.000	0.000	0.000
260	A	267	MET	0	-0.006	-0.015	33.290	0.051	0.051	0.000	0.000	0.000	0.000
261	A	268	GLN	0	-0.016	-0.016	35.547	0.363	0.363	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.051	-0.032	38.694	0.312	0.312	0.000	0.000	0.000	0.000
263	A	270	VAL	0	-0.055	-0.020	34.641	0.105	0.105	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.045	-0.026	36.217	0.086	0.086	0.000	0.000	0.000	0.000
265	A	272	GLY	0	-0.008	0.014	39.825	0.172	0.172	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.048	-0.023	42.423	0.238	0.238	0.000	0.000	0.000	0.000
267	A	274	THR	0	0.006	0.002	42.807	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	275	PRO	0	-0.017	0.008	41.272	0.184	0.184	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.784	-0.859	44.401	-6.574	-6.574	0.000	0.000	0.000	0.000
270	A	277	LEU	0	-0.040	-0.031	43.199	0.054	0.054	0.000	0.000	0.000	0.000
271	A	278	THR	0	0.021	0.014	37.617	-0.130	-0.130	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.012	0.001	36.928	0.062	0.062	0.000	0.000	0.000	0.000
273	A	280	MET	0	0.007	0.002	34.260	-0.228	-0.228	0.000	0.000	0.000	0.000
274	A	281	GLY	0	0.061	0.001	31.800	0.091	0.091	0.000	0.000	0.000	0.000
275	A	282	LYS	1	0.857	0.950	25.352	11.687	11.687	0.000	0.000	0.000	0.000
276	A	283	ILE	0	0.063	0.039	26.432	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	284	ILE	0	0.001	-0.004	28.589	0.004	0.004	0.000	0.000	0.000	0.000
278	A	285	GLY	0	0.027	0.024	30.371	0.326	0.326	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.005	-0.005	28.175	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.040	-0.027	25.168	-0.378	-0.378	0.000	0.000	0.000	0.000
281	A	288	PHE	0	-0.013	-0.001	25.817	-0.280	-0.280	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.040	-0.030	28.597	0.040	0.040	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.038	0.024	30.230	0.316	0.316	0.000	0.000	0.000	0.000
284	A	291	GLY	0	-0.046	-0.027	31.880	-0.318	-0.318	0.000	0.000	0.000	0.000
285	A	292	ALA	0	0.020	0.011	34.489	0.152	0.152	0.000	0.000	0.000	0.000
286	A	293	VAL	0	0.010	0.015	37.749	-0.119	-0.119	0.000	0.000	0.000	0.000
287	A	294	GLY	0	0.069	0.010	40.607	0.088	0.088	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.005	0.012	42.836	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	296	SER	0	0.052	0.033	45.139	0.118	0.118	0.000	0.000	0.000	0.000
290	A	297	ALA	0	0.032	-0.002	48.893	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	298	GLU	-1	-0.853	-0.889	51.193	-5.751	-5.751	0.000	0.000	0.000	0.000
292	A	299	VAL	0	0.018	0.025	48.428	0.049	0.049	0.000	0.000	0.000	0.000
293	A	300	MET	0	-0.026	0.006	44.771	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	301	SER	0	0.012	-0.002	49.297	0.028	0.028	0.000	0.000	0.000	0.000
295	A	302	VAL	0	-0.051	-0.015	49.505	0.120	0.120	0.000	0.000	0.000	0.000
296	A	303	PHE	0	-0.042	-0.043	45.120	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.815	-0.884	50.379	-5.998	-5.998	0.000	0.000	0.000	0.000
298	A	305	PRO	0	-0.059	-0.026	51.996	0.064	0.064	0.000	0.000	0.000	0.000
299	A	306	THR	0	-0.075	-0.053	54.847	0.144	0.144	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.001	-0.006	57.666	0.012	0.012	0.000	0.000	0.000	0.000
301	A	308	GLY	0	-0.022	-0.014	59.423	0.088	0.088	0.000	0.000	0.000	0.000
302	A	309	PRO	0	-0.020	-0.004	56.892	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	310	PRO	0	0.001	0.021	52.142	0.034	0.034	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.906	0.938	53.979	5.865	5.865	0.000	0.000	0.000	0.000
305	A	312	ALA	0	-0.017	-0.007	48.680	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	313	PRO	0	-0.028	-0.015	49.548	-0.104	-0.104	0.000	0.000	0.000	0.000
307	A	314	HIS	0	0.024	0.020	41.556	0.033	0.033	0.000	0.000	0.000	0.000
308	A	315	GLY	0	0.031	0.020	45.539	0.061	0.061	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.027	-0.006	41.481	-0.127	-0.127	0.000	0.000	0.000	0.000
310	A	317	THR	0	-0.057	-0.023	40.164	0.050	0.050	0.000	0.000	0.000	0.000
311	A	318	PHE	0	0.019	0.016	36.818	0.030	0.030	0.000	0.000	0.000	0.000
312	A	319	ASN	0	0.039	0.019	37.851	-0.392	-0.392	0.000	0.000	0.000	0.000
313	A	320	ALA	0	0.029	0.003	39.001	0.109	0.109	0.000	0.000	0.000	0.000
314	A	321	ASN	0	-0.042	-0.009	34.792	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	322	PRO	0	0.073	0.023	37.249	-0.216	-0.216	0.000	0.000	0.000	0.000
316	A	323	VAL	0	0.011	0.022	32.010	-0.112	-0.112	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.009	-0.013	32.440	-0.238	-0.238	0.000	0.000	0.000	0.000
318	A	325	MET	0	-0.040	0.012	33.660	-0.097	-0.097	0.000	0.000	0.000	0.000
319	A	326	VAL	0	0.011	0.016	34.391	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.014	0.015	29.928	-0.131	-0.131	0.000	0.000	0.000	0.000
321	A	328	GLY	0	0.021	0.006	31.365	-0.236	-0.236	0.000	0.000	0.000	0.000
322	A	329	LEU	0	-0.017	-0.006	32.850	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	330	THR	0	-0.041	-0.030	31.018	0.100	0.100	0.000	0.000	0.000	0.000
324	A	331	ALA	0	0.009	-0.001	28.941	-0.146	-0.146	0.000	0.000	0.000	0.000
325	A	332	MET	0	0.011	0.014	30.358	-0.267	-0.267	0.000	0.000	0.000	0.000
326	A	333	ARG	1	0.939	0.971	33.046	8.392	8.392	0.000	0.000	0.000	0.000
327	A	334	LYS	1	0.777	0.875	26.722	11.602	11.602	0.000	0.000	0.000	0.000
328	A	335	LEU	0	-0.038	0.000	27.895	-0.193	-0.193	0.000	0.000	0.000	0.000
329	A	336	THR	0	0.057	0.024	31.537	0.385	0.385	0.000	0.000	0.000	0.000
330	A	337	PRO	0	0.037	0.001	32.967	-0.265	-0.265	0.000	0.000	0.000	0.000
331	A	338	ALA	0	0.060	0.038	33.170	-0.164	-0.164	0.000	0.000	0.000	0.000
332	A	339	GLU	-1	-0.801	-0.862	27.177	-12.013	-12.013	0.000	0.000	0.000	0.000
333	A	340	PHE	0	-0.029	-0.010	28.715	-0.425	-0.425	0.000	0.000	0.000	0.000
334	A	341	ASP	-1	-0.869	-0.930	30.032	-9.615	-9.615	0.000	0.000	0.000	0.000
335	A	342	ARG	1	0.712	0.818	23.276	12.416	12.416	0.000	0.000	0.000	0.000
336	A	343	LEU	0	0.005	-0.012	23.704	-0.503	-0.503	0.000	0.000	0.000	0.000
337	A	344	ALA	0	-0.022	-0.011	25.661	-0.404	-0.404	0.000	0.000	0.000	0.000
338	A	345	THR	0	-0.060	-0.028	27.481	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	346	LEU	0	-0.005	0.001	21.914	-0.188	-0.188	0.000	0.000	0.000	0.000
340	A	347	GLY	0	0.018	0.009	22.930	-0.595	-0.595	0.000	0.000	0.000	0.000
341	A	348	GLN	0	-0.056	-0.029	24.136	-0.292	-0.292	0.000	0.000	0.000	0.000
342	A	349	GLN	0	0.022	0.001	23.373	-0.151	-0.151	0.000	0.000	0.000	0.000
343	A	350	LEU	0	-0.010	0.008	17.406	-0.237	-0.237	0.000	0.000	0.000	0.000
344	A	351	ARG	1	0.839	0.914	21.139	11.964	11.964	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.053	0.024	23.445	-0.104	-0.104	0.000	0.000	0.000	0.000
346	A	353	GLY	0	0.016	0.012	21.060	0.110	0.110	0.000	0.000	0.000	0.000
347	A	354	VAL	0	-0.013	-0.015	18.166	-0.347	-0.347	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.926	-0.973	20.589	-11.753	-11.753	0.000	0.000	0.000	0.000
349	A	356	GLU	-1	-0.808	-0.865	23.453	-11.800	-11.800	0.000	0.000	0.000	0.000
350	A	357	VAL	0	0.015	0.018	17.601	0.093	0.093	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.059	-0.027	20.994	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	359	ARG	1	0.788	0.862	22.794	12.074	12.074	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.993	-0.994	22.078	-13.437	-13.437	0.000	0.000	0.000	0.000
354	A	361	ALA	0	-0.009	0.007	20.542	0.155	0.155	0.000	0.000	0.000	0.000
355	A	362	GLY	0	0.014	0.008	22.522	0.089	0.089	0.000	0.000	0.000	0.000
356	A	363	VAL	0	-0.067	-0.037	21.403	0.126	0.126	0.000	0.000	0.000	0.000
357	A	364	PRO	0	-0.026	-0.017	24.645	0.038	0.038	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.006	-0.003	24.822	-0.409	-0.409	0.000	0.000	0.000	0.000
359	A	366	GLN	0	-0.049	-0.020	25.503	0.695	0.695	0.000	0.000	0.000	0.000
360	A	367	VAL	0	0.006	-0.003	22.672	-0.565	-0.565	0.000	0.000	0.000	0.000
361	A	368	THR	0	0.024	0.025	25.204	0.240	0.240	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.036	-0.013	25.354	-0.633	-0.633	0.000	0.000	0.000	0.000
363	A	370	TYR	0	0.005	0.006	27.178	0.276	0.276	0.000	0.000	0.000	0.000
364	A	371	GLY	0	0.057	0.025	27.751	-0.271	-0.271	0.000	0.000	0.000	0.000
365	A	372	SER	0	0.028	0.030	24.152	-0.405	-0.405	0.000	0.000	0.000	0.000
366	A	373	LEU	0	-0.011	-0.006	23.090	-0.749	-0.749	0.000	0.000	0.000	0.000
367	A	374	PHE	0	0.018	-0.002	16.995	0.489	0.489	0.000	0.000	0.000	0.000
368	A	375	HIS	0	-0.009	-0.017	21.660	-0.228	-0.228	0.000	0.000	0.000	0.000
369	A	376	ILE	0	0.002	0.022	17.339	0.550	0.550	0.000	0.000	0.000	0.000
370	A	377	HIS	0	-0.028	0.007	21.485	-0.098	-0.098	0.000	0.000	0.000	0.000
371	A	378	LEU	0	-0.013	-0.006	18.928	0.110	0.110	0.000	0.000	0.000	0.000
372	A	379	HIS	0	0.036	0.017	23.563	0.476	0.476	0.000	0.000	0.000	0.000
373	A	380	GLN	0	-0.028	-0.022	27.400	0.107	0.107	0.000	0.000	0.000	0.000
374	A	381	ARG	1	0.774	0.863	28.693	11.118	11.118	0.000	0.000	0.000	0.000
375	A	382	PRO	0	0.038	0.027	32.060	-0.278	-0.278	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.017	-0.006	28.484	0.118	0.118	0.000	0.000	0.000	0.000
377	A	384	ALA	0	0.005	0.025	33.077	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	385	ASP	-1	-0.879	-0.931	36.497	-8.101	-8.101	0.000	0.000	0.000	0.000
379	A	386	TYR	0	-0.027	-0.048	34.615	-0.143	-0.143	0.000	0.000	0.000	0.000
380	A	387	ARG	1	0.864	0.936	33.597	8.067	8.067	0.000	0.000	0.000	0.000
381	A	388	ASN	0	-0.023	-0.024	32.990	-0.203	-0.203	0.000	0.000	0.000	0.000
382	A	389	SER	0	-0.028	-0.006	29.241	-0.362	-0.362	0.000	0.000	0.000	0.000
383	A	390	VAL	0	-0.026	-0.002	28.277	-0.481	-0.481	0.000	0.000	0.000	0.000
384	A	391	LEU	0	0.017	0.023	23.402	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	392	SER	0	-0.006	-0.031	27.378	0.065	0.065	0.000	0.000	0.000	0.000
386	A	393	ALA	0	-0.017	-0.027	26.210	-0.446	-0.446	0.000	0.000	0.000	0.000
387	A	394	GLN	0	0.028	0.016	24.635	-0.350	-0.350	0.000	0.000	0.000	0.000
388	A	395	GLU	-1	-0.714	-0.810	23.356	-12.104	-12.104	0.000	0.000	0.000	0.000
389	A	396	ARG	1	0.915	0.948	21.937	11.416	11.416	0.000	0.000	0.000	0.000
390	A	397	ALA	0	-0.007	0.002	20.180	-0.791	-0.791	0.000	0.000	0.000	0.000
391	A	398	PHE	0	-0.017	-0.003	18.694	-1.028	-1.028	0.000	0.000	0.000	0.000
392	A	399	VAL	0	0.051	0.017	17.747	-0.954	-0.954	0.000	0.000	0.000	0.000
393	A	400	GLY	0	0.006	0.004	16.194	-1.105	-1.105	0.000	0.000	0.000	0.000
394	A	401	ARG	1	0.909	0.957	14.297	16.954	16.954	0.000	0.000	0.000	0.000
395	A	402	VAL	0	0.070	0.036	12.870	-1.920	-1.920	0.000	0.000	0.000	0.000
396	A	403	HIS	0	-0.059	-0.025	12.082	-2.012	-2.012	0.000	0.000	0.000	0.000
397	A	404	GLU	-1	-0.775	-0.852	9.560	-33.543	-33.543	0.000	0.000	0.000	0.000
398	A	405	ALA	0	0.022	0.014	8.166	-4.927	-4.927	0.000	0.000	0.000	0.000
399	A	406	LEU	0	-0.002	-0.005	7.473	-4.809	-4.809	0.000	0.000	0.000	0.000
400	A	407	MET	0	-0.028	0.002	6.926	-3.769	-3.769	0.000	0.000	0.000	0.000
405	A	412	PHE	0	0.005	-0.011	8.582	0.088	0.088	0.000	0.000	0.000	0.000
406	A	413	ILE	0	0.013	0.008	10.395	1.995	1.995	0.000	0.000	0.000	0.000
407	A	414	THR	0	-0.046	-0.043	13.678	-0.236	-0.236	0.000	0.000	0.000	0.000
408	A	415	PRO	0	0.009	-0.011	15.752	-0.075	-0.075	0.000	0.000	0.000	0.000
409	A	416	ALA	0	-0.017	-0.004	16.803	0.247	0.247	0.000	0.000	0.000	0.000
410	A	417	LEU	0	0.026	0.013	14.994	0.483	0.483	0.000	0.000	0.000	0.000
411	A	418	PHE	0	0.016	0.023	17.988	0.490	0.490	0.000	0.000	0.000	0.000
412	A	419	GLY	0	0.030	0.010	18.079	-1.109	-1.109	0.000	0.000	0.000	0.000
413	A	420	CYS	0	-0.152	-0.048	18.491	1.117	1.117	0.000	0.000	0.000	0.000
414	A	421	LEU	0	0.065	0.026	18.560	-0.953	-0.953	0.000	0.000	0.000	0.000
415	A	422	SER	0	-0.013	-0.018	18.315	0.537	0.537	0.000	0.000	0.000	0.000
416	A	423	THR	0	0.041	-0.005	20.951	-0.461	-0.461	0.000	0.000	0.000	0.000
417	A	424	PRO	0	-0.057	-0.017	18.658	0.126	0.126	0.000	0.000	0.000	0.000
418	A	425	MET	0	-0.044	0.028	15.611	-0.295	-0.295	0.000	0.000	0.000	0.000
419	A	426	GLY	0	0.004	-0.008	18.859	1.145	1.145	0.000	0.000	0.000	0.000
420	A	427	VAL	0	0.012	0.003	19.582	-0.339	-0.339	0.000	0.000	0.000	0.000
421	A	428	PRO	0	0.044	0.025	16.510	-0.372	-0.372	0.000	0.000	0.000	0.000
422	A	429	GLU	-1	-0.840	-0.922	14.299	-19.996	-19.996	0.000	0.000	0.000	0.000
423	A	430	VAL	0	-0.023	-0.007	14.873	-1.040	-1.040	0.000	0.000	0.000	0.000
424	A	431	GLU	-1	-0.911	-0.965	16.768	-16.342	-16.342	0.000	0.000	0.000	0.000
425	A	432	ALA	0	0.026	0.013	11.326	-0.736	-0.736	0.000	0.000	0.000	0.000
426	A	433	PHE	0	-0.024	-0.020	11.829	-1.879	-1.879	0.000	0.000	0.000	0.000
427	A	434	VAL	0	-0.017	-0.007	13.550	-0.368	-0.368	0.000	0.000	0.000	0.000
428	A	435	ASP	-1	-0.866	-0.930	13.028	-20.159	-20.159	0.000	0.000	0.000	0.000
429	A	436	ALA	0	-0.056	-0.031	9.272	-1.023	-1.023	0.000	0.000	0.000	0.000
430	A	437	PHE	0	-0.017	-0.024	10.759	-0.602	-0.602	0.000	0.000	0.000	0.000
431	A	438	ALA	0	0.042	0.015	13.667	0.469	0.469	0.000	0.000	0.000	0.000
432	A	439	ALA	0	0.042	0.021	10.614	0.294	0.294	0.000	0.000	0.000	0.000
433	A	440	ALA	0	-0.013	-0.005	10.675	-0.207	-0.207	0.000	0.000	0.000	0.000
434	A	441	LEU	0	-0.042	-0.020	12.017	1.054	1.054	0.000	0.000	0.000	0.000
435	A	442	GLN	0	-0.052	-0.034	14.506	1.280	1.280	0.000	0.000	0.000	0.000
436	A	443	ASP	-1	-0.746	-0.846	9.963	-29.354	-29.354	0.000	0.000	0.000	0.000
437	A	444	ALA	0	-0.113	-0.065	13.602	0.975	0.975	0.000	0.000	0.000	0.000
438	A	445	ARG	1	0.803	0.890	15.963	15.936	15.936	0.000	0.000	0.000	0.000
439	A	446	GLY	0	-0.069	-0.017	16.898	0.890	0.890	0.000	0.000	0.000	0.000
440	A	447	LEU	0	-0.079	-0.038	17.220	0.899	0.899	0.000	0.000	0.000	0.000
441	A	448	GLU	-2	-1.816	-1.888	15.449	-36.074	-36.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)