FMO DATABASE

FMODB ID: 8Q8MY

Calculation Name: 1ITX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ITX

Chain ID: A

ChEMBL ID:

UniProt ID: P20533

Base Structure: X-ray

Registration Date: 2025-10-05

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	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7371653.200838
FMO2-HF: Nuclear repulsion	7213497.657785
FMO2-HF: Total energy	-158155.543054
FMO2-MP2: Total energy	-158624.480002

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:33:LEU)

Summations of interaction energy for fragment #1(A:33:LEU)

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.
-63.68	-61.414	0.129	-1.112	-1.283	-0.005

Interaction energy analysis for fragmet #1(A:33:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.915

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	35	PRO	0	0.012	0.002	3.135	-5.822	-3.556	0.129	-1.112	-1.283	-0.005
4	A	36	ALA	0	0.013	0.016	5.862	1.453	1.453	0.000	0.000	0.000	0.000
5	A	37	THR	0	-0.036	-0.022	6.719	1.529	1.529	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.010	0.016	10.306	0.211	0.211	0.000	0.000	0.000	0.000
7	A	39	GLU	-1	-0.950	-0.978	12.631	-17.667	-17.667	0.000	0.000	0.000	0.000
8	A	40	ALA	0	-0.021	-0.026	15.148	0.115	0.115	0.000	0.000	0.000	0.000
9	A	41	ALA	0	0.015	0.016	14.900	0.552	0.552	0.000	0.000	0.000	0.000
10	A	42	ASP	-1	-0.826	-0.906	11.615	-22.058	-22.058	0.000	0.000	0.000	0.000
11	A	43	SER	0	-0.123	-0.064	13.995	0.252	0.252	0.000	0.000	0.000	0.000
12	A	44	TYR	0	-0.015	0.007	17.121	1.146	1.146	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.886	0.951	17.635	12.293	12.293	0.000	0.000	0.000	0.000
14	A	46	ILE	0	0.038	0.022	16.327	0.459	0.459	0.000	0.000	0.000	0.000
15	A	47	VAL	0	0.005	0.003	19.720	-0.454	-0.454	0.000	0.000	0.000	0.000
16	A	48	GLY	0	0.055	0.026	22.134	0.383	0.383	0.000	0.000	0.000	0.000
17	A	49	TYR	0	-0.024	-0.048	23.494	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	50	TYR	0	-0.036	-0.053	25.586	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	51	PRO	0	0.008	0.023	27.538	0.129	0.129	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.000	-0.007	31.079	0.020	0.020	0.000	0.000	0.000	0.000
21	A	53	TRP	0	0.011	-0.011	32.382	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.013	-0.016	29.919	0.168	0.168	0.000	0.000	0.000	0.000
23	A	55	ALA	0	0.017	0.019	30.315	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.098	-0.071	31.822	0.161	0.161	0.000	0.000	0.000	0.000
25	A	57	GLY	0	0.012	-0.003	34.197	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	58	ARG	1	0.960	1.003	32.132	8.475	8.475	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.071	-0.034	31.588	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	60	TYR	0	0.032	0.022	22.969	-0.265	-0.265	0.000	0.000	0.000	0.000
29	A	61	ASN	0	-0.007	0.002	26.594	0.415	0.415	0.000	0.000	0.000	0.000
30	A	62	VAL	0	0.048	0.019	23.606	-0.322	-0.322	0.000	0.000	0.000	0.000
31	A	63	ALA	0	-0.031	-0.025	22.260	-0.463	-0.463	0.000	0.000	0.000	0.000
32	A	64	ASP	-1	-0.841	-0.907	21.527	-11.612	-11.612	0.000	0.000	0.000	0.000
33	A	65	ILE	0	-0.061	-0.011	19.252	-0.244	-0.244	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.765	-0.853	14.237	-18.232	-18.232	0.000	0.000	0.000	0.000
35	A	67	PRO	0	0.028	0.009	14.441	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	68	THR	0	-0.080	-0.061	10.398	-0.649	-0.649	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.847	0.912	12.684	17.266	17.266	0.000	0.000	0.000	0.000
38	A	70	VAL	0	-0.020	0.000	15.570	0.632	0.632	0.000	0.000	0.000	0.000
39	A	71	THR	0	-0.041	-0.011	15.294	-0.747	-0.747	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.022	-0.036	17.078	0.131	0.131	0.000	0.000	0.000	0.000
41	A	73	ILE	0	0.013	0.011	19.979	0.045	0.045	0.000	0.000	0.000	0.000
42	A	74	ASN	0	-0.001	0.010	22.906	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.037	-0.059	26.637	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	76	ALA	0	0.045	0.034	28.766	0.230	0.230	0.000	0.000	0.000	0.000
45	A	77	PHE	0	0.013	-0.014	32.131	0.001	0.001	0.000	0.000	0.000	0.000
46	A	78	ALA	0	0.000	0.013	34.453	0.075	0.075	0.000	0.000	0.000	0.000
47	A	79	ASP	-1	-0.755	-0.869	36.050	-7.140	-7.140	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.020	-0.021	39.814	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	81	CYS	0	-0.119	-0.026	42.751	0.016	0.016	0.000	0.000	0.000	0.000
50	A	82	TRP	0	0.005	-0.035	45.500	0.030	0.030	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.029	-0.021	49.167	0.007	0.007	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.042	0.029	49.383	0.075	0.075	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.014	-0.009	48.176	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	86	HIS	1	0.856	0.910	41.683	7.125	7.125	0.000	0.000	0.000	0.000
55	A	87	GLY	0	0.067	0.043	44.127	0.085	0.085	0.000	0.000	0.000	0.000
56	A	88	ASN	0	-0.028	-0.030	45.128	0.220	0.220	0.000	0.000	0.000	0.000
57	A	89	PRO	0	-0.010	0.007	47.300	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.779	-0.859	48.920	-5.944	-5.944	0.000	0.000	0.000	0.000
59	A	91	PRO	0	-0.014	-0.013	49.368	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	92	SER	0	-0.068	-0.053	49.872	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.001	0.000	45.858	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	94	PRO	0	-0.012	-0.012	41.803	0.087	0.087	0.000	0.000	0.000	0.000
63	A	95	ASN	0	-0.019	-0.022	41.304	0.088	0.088	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.013	0.024	44.597	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	97	VAL	0	-0.015	-0.011	46.005	0.154	0.154	0.000	0.000	0.000	0.000
66	A	98	THR	0	-0.034	-0.017	46.682	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	99	TRP	0	0.036	0.014	43.421	0.031	0.031	0.000	0.000	0.000	0.000
68	A	100	THR	0	0.020	-0.003	47.079	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	102	GLN	0	0.014	-0.008	42.663	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	103	ASN	0	-0.003	-0.001	40.575	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.740	-0.878	36.094	-7.984	-7.984	0.000	0.000	0.000	0.000
72	A	105	LYS	1	0.822	0.911	36.535	8.193	8.193	0.000	0.000	0.000	0.000
73	A	106	SER	0	0.008	0.008	40.562	0.097	0.097	0.000	0.000	0.000	0.000
74	A	107	GLN	0	-0.002	0.019	42.481	0.093	0.093	0.000	0.000	0.000	0.000
75	A	108	THR	0	0.006	0.005	44.790	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	109	ILE	0	-0.032	-0.011	42.879	0.053	0.053	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.029	-0.013	47.165	0.001	0.001	0.000	0.000	0.000	0.000
78	A	111	VAL	0	0.020	0.003	44.250	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	112	PRO	0	0.015	0.022	46.515	0.101	0.101	0.000	0.000	0.000	0.000
80	A	113	ASN	0	0.021	0.016	46.921	-0.188	-0.188	0.000	0.000	0.000	0.000
81	A	114	GLY	0	0.022	-0.002	45.138	0.023	0.023	0.000	0.000	0.000	0.000
82	A	115	THR	0	-0.045	-0.031	42.124	-0.174	-0.174	0.000	0.000	0.000	0.000
83	A	116	ILE	0	0.009	0.007	36.510	0.065	0.065	0.000	0.000	0.000	0.000
84	A	117	VAL	0	-0.052	-0.033	39.466	0.018	0.018	0.000	0.000	0.000	0.000
85	A	118	LEU	0	0.011	0.002	34.722	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	119	GLY	0	0.021	0.022	36.485	0.229	0.229	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.780	-0.884	36.838	-7.659	-7.659	0.000	0.000	0.000	0.000
88	A	121	PRO	0	0.015	0.006	36.651	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	122	TRP	0	0.028	0.032	36.872	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	123	ILE	0	-0.037	-0.008	33.052	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	124	ASP	-1	-0.760	-0.858	32.427	-9.074	-9.074	0.000	0.000	0.000	0.000
92	A	125	THR	0	-0.051	-0.041	31.729	-0.301	-0.301	0.000	0.000	0.000	0.000
93	A	126	GLY	0	-0.002	0.016	33.768	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	127	LYS	1	0.927	0.973	32.833	8.931	8.931	0.000	0.000	0.000	0.000
95	A	128	THR	0	0.002	0.000	31.981	-0.224	-0.224	0.000	0.000	0.000	0.000
96	A	129	PHE	0	-0.031	-0.020	27.686	0.092	0.092	0.000	0.000	0.000	0.000
97	A	130	ALA	0	0.013	-0.005	25.361	0.033	0.033	0.000	0.000	0.000	0.000
98	A	131	GLY	0	-0.033	-0.027	25.505	-0.473	-0.473	0.000	0.000	0.000	0.000
99	A	132	ASP	-1	-0.758	-0.845	26.743	-10.642	-10.642	0.000	0.000	0.000	0.000
100	A	133	THR	0	-0.064	-0.047	29.506	0.233	0.233	0.000	0.000	0.000	0.000
101	A	134	TRP	0	0.012	-0.012	32.448	0.084	0.084	0.000	0.000	0.000	0.000
102	A	135	ASP	-1	-0.953	-0.953	33.800	-8.790	-8.790	0.000	0.000	0.000	0.000
103	A	136	GLN	0	-0.022	-0.031	29.441	-0.439	-0.439	0.000	0.000	0.000	0.000
104	A	137	PRO	0	-0.011	-0.006	31.527	0.238	0.238	0.000	0.000	0.000	0.000
105	A	138	ILE	0	-0.039	-0.016	29.244	0.345	0.345	0.000	0.000	0.000	0.000
106	A	139	ALA	0	0.043	0.032	30.604	-0.290	-0.290	0.000	0.000	0.000	0.000
107	A	140	GLY	0	0.009	0.014	30.896	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	141	ASN	0	-0.007	-0.034	28.285	-0.565	-0.565	0.000	0.000	0.000	0.000
109	A	142	ILE	0	0.019	0.004	26.960	-0.444	-0.444	0.000	0.000	0.000	0.000
110	A	143	ASN	0	-0.052	-0.017	26.673	-0.475	-0.475	0.000	0.000	0.000	0.000
111	A	144	GLN	0	-0.007	-0.010	24.491	-0.949	-0.949	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.002	-0.002	22.732	-0.626	-0.626	0.000	0.000	0.000	0.000
113	A	146	ASN	0	-0.020	-0.020	21.582	-0.924	-0.924	0.000	0.000	0.000	0.000
114	A	147	LYS	1	0.920	0.975	20.727	12.607	12.607	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.015	0.006	18.178	-0.816	-0.816	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.821	0.917	16.695	11.990	11.990	0.000	0.000	0.000	0.000
117	A	150	GLN	0	-0.065	-0.025	16.554	-0.806	-0.806	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.019	-0.020	14.814	-0.403	-0.403	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.048	-0.013	11.337	-1.006	-1.006	0.000	0.000	0.000	0.000
120	A	153	PRO	0	0.064	0.026	11.823	0.596	0.596	0.000	0.000	0.000	0.000
121	A	154	ASN	0	-0.030	-0.020	9.935	1.081	1.081	0.000	0.000	0.000	0.000
122	A	155	LEU	0	-0.018	0.012	13.827	0.744	0.744	0.000	0.000	0.000	0.000
123	A	156	LYS	1	0.859	0.942	16.499	15.932	15.932	0.000	0.000	0.000	0.000
124	A	157	THR	0	0.028	0.004	20.127	0.009	0.009	0.000	0.000	0.000	0.000
125	A	158	ILE	0	-0.010	-0.003	23.334	0.151	0.151	0.000	0.000	0.000	0.000
126	A	159	ILE	0	-0.016	0.007	26.501	0.016	0.016	0.000	0.000	0.000	0.000
127	A	160	SER	0	-0.015	-0.031	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	VAL	0	-0.053	-0.030	32.084	0.154	0.154	0.000	0.000	0.000	0.000
129	A	162	GLY	0	0.029	0.002	35.856	0.046	0.046	0.000	0.000	0.000	0.000
130	A	163	GLY	0	0.070	0.036	37.123	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	164	TRP	0	-0.042	-0.010	37.790	0.205	0.205	0.000	0.000	0.000	0.000
132	A	165	THR	0	0.004	-0.002	40.357	0.203	0.203	0.000	0.000	0.000	0.000
133	A	166	TRP	0	-0.027	0.001	37.688	0.136	0.136	0.000	0.000	0.000	0.000
134	A	167	SER	0	0.032	0.005	40.638	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	168	ASN	0	-0.044	-0.012	42.663	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.952	0.958	45.113	6.263	6.263	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.011	0.020	38.115	0.068	0.068	0.000	0.000	0.000	0.000
138	A	171	SER	0	-0.012	-0.020	44.300	0.064	0.064	0.000	0.000	0.000	0.000
139	A	172	ASP	-1	-0.816	-0.875	47.496	-5.973	-5.973	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.013	-0.003	42.883	0.070	0.070	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.008	0.020	44.599	0.015	0.015	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.016	0.027	46.063	0.035	0.035	0.000	0.000	0.000	0.000
143	A	176	THR	0	-0.035	-0.029	49.400	0.110	0.110	0.000	0.000	0.000	0.000
144	A	177	ALA	0	0.007	-0.010	48.516	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	178	ALA	0	0.032	0.017	47.775	-0.127	-0.127	0.000	0.000	0.000	0.000
146	A	179	THR	0	0.002	-0.003	47.398	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.903	0.955	44.118	6.332	6.332	0.000	0.000	0.000	0.000
148	A	181	GLU	-1	-0.776	-0.881	43.016	-7.193	-7.193	0.000	0.000	0.000	0.000
149	A	182	VAL	0	-0.025	-0.014	43.225	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	183	PHE	0	0.044	0.026	37.880	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	184	ALA	0	-0.002	0.003	38.805	-0.216	-0.216	0.000	0.000	0.000	0.000
152	A	185	ASN	0	-0.030	-0.013	38.142	-0.332	-0.332	0.000	0.000	0.000	0.000
153	A	186	SER	0	0.021	0.015	38.443	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	187	ALA	0	0.011	0.003	35.035	-0.176	-0.176	0.000	0.000	0.000	0.000
155	A	188	VAL	0	0.011	0.006	33.977	-0.307	-0.307	0.000	0.000	0.000	0.000
156	A	189	ASP	-1	-0.916	-0.958	34.098	-8.111	-8.111	0.000	0.000	0.000	0.000
157	A	190	PHE	0	-0.026	-0.019	31.725	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	191	LEU	0	-0.042	-0.029	29.345	-0.257	-0.257	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.842	0.897	29.751	8.646	8.646	0.000	0.000	0.000	0.000
160	A	193	LYS	1	0.797	0.900	31.007	7.994	7.994	0.000	0.000	0.000	0.000
161	A	194	TYR	0	0.003	-0.012	30.445	0.011	0.011	0.000	0.000	0.000	0.000
162	A	195	ASN	0	-0.022	0.009	23.646	-0.402	-0.402	0.000	0.000	0.000	0.000
163	A	196	PHE	0	0.008	0.014	25.524	-0.421	-0.421	0.000	0.000	0.000	0.000
164	A	197	ASP	-1	-0.796	-0.900	22.252	-13.091	-13.091	0.000	0.000	0.000	0.000
165	A	198	GLY	0	0.020	0.004	25.028	0.021	0.021	0.000	0.000	0.000	0.000
166	A	199	VAL	0	-0.011	0.008	27.665	0.060	0.060	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.735	-0.814	29.702	-9.707	-9.707	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.027	-0.022	31.752	0.212	0.212	0.000	0.000	0.000	0.000
169	A	202	ASP	-1	-0.727	-0.860	33.126	-8.960	-8.960	0.000	0.000	0.000	0.000
170	A	203	TRP	0	-0.001	-0.005	36.196	0.163	0.163	0.000	0.000	0.000	0.000
171	A	204	GLU	-1	-0.796	-0.919	37.756	-7.795	-7.795	0.000	0.000	0.000	0.000
172	A	205	TYR	0	-0.041	-0.057	39.357	0.085	0.085	0.000	0.000	0.000	0.000
173	A	206	PRO	0	-0.051	-0.006	42.151	0.144	0.144	0.000	0.000	0.000	0.000
174	A	207	VAL	0	-0.035	-0.005	45.245	0.021	0.021	0.000	0.000	0.000	0.000
175	A	208	SER	0	-0.076	-0.051	47.816	0.148	0.148	0.000	0.000	0.000	0.000
176	A	209	GLY	0	0.040	0.023	46.728	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	210	GLY	0	0.009	0.002	44.634	0.043	0.043	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.001	0.015	45.019	0.077	0.077	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.905	-0.957	47.690	-5.858	-5.858	0.000	0.000	0.000	0.000
180	A	213	GLY	0	-0.055	-0.025	51.012	0.077	0.077	0.000	0.000	0.000	0.000
181	A	214	ASN	0	-0.062	-0.034	44.889	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.044	-0.041	48.931	0.123	0.123	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.814	0.913	48.593	5.998	5.998	0.000	0.000	0.000	0.000
184	A	217	ARG	1	0.834	0.884	50.155	6.099	6.099	0.000	0.000	0.000	0.000
185	A	218	PRO	0	0.035	0.017	50.584	-0.122	-0.122	0.000	0.000	0.000	0.000
186	A	219	GLU	-1	-0.868	-0.943	50.869	-5.836	-5.836	0.000	0.000	0.000	0.000
187	A	220	ASP	-1	-0.748	-0.848	46.490	-6.472	-6.472	0.000	0.000	0.000	0.000
188	A	221	LYS	1	0.847	0.935	45.671	6.357	6.357	0.000	0.000	0.000	0.000
189	A	222	GLN	0	-0.015	-0.008	45.013	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	223	ASN	0	0.000	-0.005	45.619	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	224	TYR	0	0.001	0.006	37.342	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	225	THR	0	-0.022	-0.029	41.055	-0.216	-0.216	0.000	0.000	0.000	0.000
193	A	226	LEU	0	-0.010	-0.008	41.367	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	227	LEU	0	0.003	0.004	40.417	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	228	LEU	0	0.015	0.008	35.730	-0.124	-0.124	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.042	-0.014	37.738	-0.218	-0.218	0.000	0.000	0.000	0.000
197	A	230	LYS	1	0.792	0.877	39.388	6.975	6.975	0.000	0.000	0.000	0.000
198	A	231	ILE	0	0.032	0.000	35.047	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	232	ARG	1	0.785	0.889	30.339	9.353	9.353	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.809	-0.874	35.504	-7.413	-7.413	0.000	0.000	0.000	0.000
201	A	234	LYS	1	0.785	0.877	37.414	7.312	7.312	0.000	0.000	0.000	0.000
202	A	235	LEU	0	0.007	0.000	31.460	-0.144	-0.144	0.000	0.000	0.000	0.000
203	A	236	ASP	-1	-0.875	-0.943	32.284	-9.500	-9.500	0.000	0.000	0.000	0.000
204	A	237	ALA	0	-0.031	-0.017	33.483	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.010	-0.003	33.181	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	239	GLY	0	0.037	0.008	30.005	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	240	ALA	0	-0.053	-0.031	30.258	-0.254	-0.254	0.000	0.000	0.000	0.000
208	A	241	VAL	0	-0.071	-0.029	32.722	0.077	0.077	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.776	-0.839	29.544	-9.667	-9.667	0.000	0.000	0.000	0.000
210	A	243	GLY	0	-0.012	0.011	27.909	-0.348	-0.348	0.000	0.000	0.000	0.000
211	A	244	LYS	1	0.811	0.903	24.121	11.409	11.409	0.000	0.000	0.000	0.000
212	A	245	LYS	1	0.810	0.896	24.451	11.347	11.347	0.000	0.000	0.000	0.000
213	A	246	TYR	0	-0.032	-0.037	25.276	-0.447	-0.447	0.000	0.000	0.000	0.000
214	A	247	LEU	0	-0.047	-0.036	22.718	0.156	0.156	0.000	0.000	0.000	0.000
215	A	248	LEU	0	-0.007	0.003	27.406	0.232	0.232	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.066	-0.060	27.315	-0.175	-0.175	0.000	0.000	0.000	0.000
217	A	250	ILE	0	0.009	-0.003	30.709	0.275	0.275	0.000	0.000	0.000	0.000
218	A	251	ALA	0	0.041	0.051	32.182	-0.199	-0.199	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.050	-0.025	33.614	0.289	0.289	0.000	0.000	0.000	0.000
220	A	253	GLY	0	0.065	0.027	35.762	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	254	ALA	0	-0.020	-0.015	36.118	0.000	0.000	0.000	0.000	0.000	0.000
222	A	255	SER	0	0.058	0.034	38.044	0.046	0.046	0.000	0.000	0.000	0.000
223	A	256	ALA	0	0.052	0.013	41.873	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	257	THR	0	0.030	0.006	44.018	0.021	0.021	0.000	0.000	0.000	0.000
225	A	258	TYR	0	0.070	0.052	38.440	0.019	0.019	0.000	0.000	0.000	0.000
226	A	259	ALA	0	0.004	0.013	41.485	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	260	ALA	0	-0.022	0.000	42.908	0.057	0.057	0.000	0.000	0.000	0.000
228	A	261	ASN	0	0.004	0.007	45.413	0.182	0.182	0.000	0.000	0.000	0.000
229	A	262	THR	0	0.003	-0.019	41.156	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	263	GLU	-1	-0.799	-0.886	42.534	-6.621	-6.621	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.022	0.017	37.606	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.071	0.046	37.833	-0.196	-0.196	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.846	0.904	38.184	6.633	6.633	0.000	0.000	0.000	0.000
234	A	267	ILE	0	0.027	0.008	35.854	-0.118	-0.118	0.000	0.000	0.000	0.000
235	A	268	ALA	0	0.020	0.016	34.080	-0.214	-0.214	0.000	0.000	0.000	0.000
236	A	269	ALA	0	-0.028	-0.009	33.600	-0.278	-0.278	0.000	0.000	0.000	0.000
237	A	270	ILE	0	-0.030	-0.002	34.376	-0.188	-0.188	0.000	0.000	0.000	0.000
238	A	271	VAL	0	0.018	0.019	31.686	-0.197	-0.197	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.803	-0.876	26.750	-10.700	-10.700	0.000	0.000	0.000	0.000
240	A	273	TRP	0	-0.054	-0.056	23.425	-0.356	-0.356	0.000	0.000	0.000	0.000
241	A	274	ILE	0	-0.002	-0.001	28.989	0.187	0.187	0.000	0.000	0.000	0.000
242	A	275	ASN	0	0.042	0.032	27.411	-0.517	-0.517	0.000	0.000	0.000	0.000
243	A	276	ILE	0	-0.037	-0.015	30.094	0.358	0.358	0.000	0.000	0.000	0.000
244	A	277	MET	0	0.024	0.014	31.663	-0.245	-0.245	0.000	0.000	0.000	0.000
245	A	278	THR	0	-0.081	-0.043	31.483	0.245	0.245	0.000	0.000	0.000	0.000
246	A	279	TYR	0	0.035	-0.028	30.307	-0.099	-0.099	0.000	0.000	0.000	0.000
247	A	280	ASP	-1	-0.788	-0.837	35.064	-7.897	-7.897	0.000	0.000	0.000	0.000
248	A	281	PHE	0	-0.015	0.006	35.900	0.169	0.169	0.000	0.000	0.000	0.000
249	A	282	ASN	0	-0.009	-0.005	40.280	0.373	0.373	0.000	0.000	0.000	0.000
250	A	283	GLY	0	0.028	-0.011	40.835	-0.215	-0.215	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.008	0.007	42.815	0.161	0.161	0.000	0.000	0.000	0.000
252	A	285	TRP	0	0.068	0.045	40.812	0.150	0.150	0.000	0.000	0.000	0.000
253	A	286	GLN	0	-0.065	-0.041	45.526	0.097	0.097	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.937	0.958	48.826	5.690	5.690	0.000	0.000	0.000	0.000
255	A	288	ILE	0	-0.004	0.013	48.625	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	289	SER	0	0.008	-0.003	45.249	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	290	ALA	0	0.004	-0.010	43.551	0.031	0.031	0.000	0.000	0.000	0.000
258	A	291	HIS	0	0.008	-0.016	38.122	-0.181	-0.181	0.000	0.000	0.000	0.000
259	A	292	ASN	0	0.018	0.019	34.625	0.179	0.179	0.000	0.000	0.000	0.000
260	A	293	ALA	0	0.073	0.026	33.257	0.011	0.011	0.000	0.000	0.000	0.000
261	A	294	PRO	0	-0.026	0.011	34.230	-0.222	-0.222	0.000	0.000	0.000	0.000
262	A	295	LEU	0	0.020	0.011	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	296	ASN	0	-0.013	-0.025	34.459	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	297	TYR	0	0.008	-0.008	37.542	0.085	0.085	0.000	0.000	0.000	0.000
265	A	298	ASP	-1	-0.735	-0.848	41.310	-6.924	-6.924	0.000	0.000	0.000	0.000
266	A	299	PRO	0	0.006	-0.002	43.205	0.099	0.099	0.000	0.000	0.000	0.000
267	A	300	ALA	0	-0.008	-0.003	46.035	0.151	0.151	0.000	0.000	0.000	0.000
268	A	301	ALA	0	0.025	0.018	44.713	0.095	0.095	0.000	0.000	0.000	0.000
269	A	302	SER	0	-0.002	-0.005	46.867	0.055	0.055	0.000	0.000	0.000	0.000
270	A	303	ALA	0	-0.037	-0.010	49.504	0.120	0.120	0.000	0.000	0.000	0.000
271	A	304	ALA	0	-0.022	-0.001	49.621	0.113	0.113	0.000	0.000	0.000	0.000
272	A	305	GLY	0	-0.005	0.002	51.698	0.048	0.048	0.000	0.000	0.000	0.000
273	A	306	VAL	0	-0.053	-0.026	45.370	0.001	0.001	0.000	0.000	0.000	0.000
274	A	307	PRO	0	0.006	0.003	47.500	0.012	0.012	0.000	0.000	0.000	0.000
275	A	308	ASP	-1	-0.864	-0.937	46.057	-6.426	-6.426	0.000	0.000	0.000	0.000
276	A	309	ALA	0	0.000	0.011	44.351	-0.142	-0.142	0.000	0.000	0.000	0.000
277	A	310	ASN	0	-0.035	-0.028	43.500	-0.199	-0.199	0.000	0.000	0.000	0.000
278	A	311	THR	0	-0.022	-0.025	42.602	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	312	PHE	0	-0.013	-0.010	41.086	-0.206	-0.206	0.000	0.000	0.000	0.000
280	A	313	ASN	0	-0.033	-0.018	38.220	-0.139	-0.139	0.000	0.000	0.000	0.000
281	A	314	VAL	0	0.006	0.002	31.543	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	315	ALA	0	-0.009	0.005	34.624	-0.088	-0.088	0.000	0.000	0.000	0.000
283	A	316	ALA	0	-0.003	0.002	35.563	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	317	GLY	0	0.060	0.032	37.473	0.057	0.057	0.000	0.000	0.000	0.000
285	A	318	ALA	0	-0.030	-0.023	32.714	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	319	GLN	0	-0.029	-0.020	34.709	-0.278	-0.278	0.000	0.000	0.000	0.000
287	A	320	GLY	0	0.073	0.035	36.820	0.038	0.038	0.000	0.000	0.000	0.000
288	A	321	HIS	1	0.815	0.893	34.975	8.335	8.335	0.000	0.000	0.000	0.000
289	A	322	LEU	0	-0.027	-0.004	32.062	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.845	-0.909	36.181	-7.493	-7.493	0.000	0.000	0.000	0.000
291	A	324	ALA	0	-0.058	-0.020	39.622	0.154	0.154	0.000	0.000	0.000	0.000
292	A	325	GLY	0	0.002	-0.002	38.269	0.072	0.072	0.000	0.000	0.000	0.000
293	A	326	VAL	0	-0.047	-0.026	32.682	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	327	PRO	0	-0.009	-0.009	30.991	-0.080	-0.080	0.000	0.000	0.000	0.000
295	A	328	ALA	0	0.072	0.039	28.951	-0.138	-0.138	0.000	0.000	0.000	0.000
296	A	329	ALA	0	0.047	0.018	25.519	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	330	LYS	1	0.783	0.886	26.077	9.331	9.331	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.015	0.002	28.588	0.307	0.307	0.000	0.000	0.000	0.000
299	A	332	VAL	0	-0.010	-0.003	24.552	-0.287	-0.287	0.000	0.000	0.000	0.000
300	A	333	LEU	0	-0.003	-0.004	26.642	0.363	0.363	0.000	0.000	0.000	0.000
301	A	334	GLY	0	0.035	0.028	27.089	-0.354	-0.354	0.000	0.000	0.000	0.000
302	A	335	VAL	0	-0.026	-0.022	25.672	0.287	0.287	0.000	0.000	0.000	0.000
303	A	336	PRO	0	-0.006	0.013	28.527	-0.134	-0.134	0.000	0.000	0.000	0.000
304	A	337	PHE	0	-0.038	-0.048	22.900	-0.104	-0.104	0.000	0.000	0.000	0.000
305	A	338	TYR	0	-0.019	-0.042	28.650	-0.060	-0.060	0.000	0.000	0.000	0.000
306	A	339	GLY	0	-0.012	-0.013	32.249	0.004	0.004	0.000	0.000	0.000	0.000
307	A	340	ARG	1	0.803	0.882	35.512	7.784	7.784	0.000	0.000	0.000	0.000
308	A	341	GLY	0	0.011	0.006	39.182	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	342	TRP	0	-0.025	-0.013	41.562	0.033	0.033	0.000	0.000	0.000	0.000
310	A	343	ASP	-1	-0.707	-0.812	45.921	-6.382	-6.382	0.000	0.000	0.000	0.000
311	A	344	GLY	0	0.020	0.010	48.720	0.104	0.104	0.000	0.000	0.000	0.000
312	A	345	CYS	0	-0.078	-0.010	48.064	0.138	0.138	0.000	0.000	0.000	0.000
313	A	346	ALA	0	0.007	-0.006	50.440	0.026	0.026	0.000	0.000	0.000	0.000
314	A	347	GLN	0	0.065	0.015	50.083	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	348	ALA	0	0.018	0.022	50.003	-0.088	-0.088	0.000	0.000	0.000	0.000
316	A	349	GLY	0	0.022	0.003	48.082	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	350	ASN	0	-0.034	-0.010	44.746	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	351	GLY	0	0.044	0.024	45.197	-0.144	-0.144	0.000	0.000	0.000	0.000
319	A	352	GLN	0	0.036	0.053	41.926	-0.189	-0.189	0.000	0.000	0.000	0.000
320	A	353	TYR	0	-0.082	-0.065	42.770	0.076	0.076	0.000	0.000	0.000	0.000
321	A	354	GLN	0	-0.029	-0.008	47.734	0.266	0.266	0.000	0.000	0.000	0.000
322	A	355	THR	0	0.010	0.004	50.105	-0.055	-0.055	0.000	0.000	0.000	0.000
323	A	357	THR	0	-0.053	-0.044	51.553	0.071	0.071	0.000	0.000	0.000	0.000
324	A	358	GLY	0	-0.010	-0.022	50.663	0.092	0.092	0.000	0.000	0.000	0.000
325	A	359	GLY	0	0.057	0.042	46.444	-0.077	-0.077	0.000	0.000	0.000	0.000
326	A	360	SER	0	-0.135	-0.076	43.658	0.126	0.126	0.000	0.000	0.000	0.000
327	A	361	SER	0	-0.018	-0.044	45.387	-0.080	-0.080	0.000	0.000	0.000	0.000
328	A	362	VAL	0	-0.031	-0.009	41.734	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	363	GLY	0	0.049	0.027	40.083	0.006	0.006	0.000	0.000	0.000	0.000
330	A	364	THR	0	-0.061	-0.049	34.166	0.056	0.056	0.000	0.000	0.000	0.000
331	A	365	TRP	0	-0.038	-0.021	33.194	0.076	0.076	0.000	0.000	0.000	0.000
332	A	366	GLU	-1	-0.933	-0.962	38.543	-7.442	-7.442	0.000	0.000	0.000	0.000
333	A	367	ALA	0	0.001	0.000	40.829	-0.090	-0.090	0.000	0.000	0.000	0.000
334	A	368	GLY	0	0.009	0.007	42.637	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	369	SER	0	-0.067	-0.029	37.354	-0.134	-0.134	0.000	0.000	0.000	0.000
336	A	370	PHE	0	0.028	0.002	35.946	0.103	0.103	0.000	0.000	0.000	0.000
337	A	371	ASP	-1	-0.780	-0.883	30.974	-9.068	-9.068	0.000	0.000	0.000	0.000
338	A	372	PHE	0	-0.006	-0.014	26.136	0.138	0.138	0.000	0.000	0.000	0.000
339	A	373	TYR	0	0.005	-0.005	27.486	0.037	0.037	0.000	0.000	0.000	0.000
340	A	374	ASP	-1	-0.794	-0.865	29.001	-8.073	-8.073	0.000	0.000	0.000	0.000
341	A	375	LEU	0	-0.029	-0.014	32.073	0.202	0.202	0.000	0.000	0.000	0.000
342	A	376	GLU	-1	-0.791	-0.868	26.098	-10.626	-10.626	0.000	0.000	0.000	0.000
343	A	377	ALA	0	-0.024	-0.003	30.785	0.072	0.072	0.000	0.000	0.000	0.000
344	A	378	ASN	0	-0.063	-0.052	32.500	0.227	0.227	0.000	0.000	0.000	0.000
345	A	379	TYR	0	-0.043	-0.021	35.265	0.354	0.354	0.000	0.000	0.000	0.000
346	A	380	ILE	0	0.006	-0.009	31.161	0.166	0.166	0.000	0.000	0.000	0.000
347	A	381	ASN	0	-0.010	0.002	34.747	0.041	0.041	0.000	0.000	0.000	0.000
348	A	382	LYS	1	0.920	0.986	33.077	8.591	8.591	0.000	0.000	0.000	0.000
349	A	383	ASN	0	-0.009	-0.016	38.634	0.186	0.186	0.000	0.000	0.000	0.000
350	A	384	GLY	0	0.016	0.005	41.898	0.128	0.128	0.000	0.000	0.000	0.000
351	A	385	TYR	0	-0.028	-0.012	39.876	0.172	0.172	0.000	0.000	0.000	0.000
352	A	386	THR	0	-0.008	0.001	39.920	-0.140	-0.140	0.000	0.000	0.000	0.000
353	A	387	ARG	1	0.777	0.853	31.488	8.974	8.974	0.000	0.000	0.000	0.000
354	A	388	TYR	0	-0.034	-0.015	37.876	0.084	0.084	0.000	0.000	0.000	0.000
355	A	389	TRP	0	0.017	-0.019	31.422	-0.209	-0.209	0.000	0.000	0.000	0.000
356	A	390	ASN	0	-0.053	-0.037	37.388	0.150	0.150	0.000	0.000	0.000	0.000
357	A	391	ASP	-1	-0.789	-0.877	35.672	-8.392	-8.392	0.000	0.000	0.000	0.000
358	A	392	THR	0	0.004	0.011	37.147	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	393	ALA	0	-0.011	-0.015	37.751	-0.128	-0.128	0.000	0.000	0.000	0.000
360	A	394	LYS	1	0.788	0.891	32.530	8.345	8.345	0.000	0.000	0.000	0.000
361	A	395	VAL	0	0.025	0.007	32.818	-0.290	-0.290	0.000	0.000	0.000	0.000
362	A	396	PRO	0	-0.018	0.012	32.393	0.246	0.246	0.000	0.000	0.000	0.000
363	A	397	TYR	0	-0.019	-0.027	35.364	0.127	0.127	0.000	0.000	0.000	0.000
364	A	398	LEU	0	-0.020	0.003	35.952	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	399	TYR	0	-0.025	-0.021	39.665	0.166	0.166	0.000	0.000	0.000	0.000
366	A	400	ASN	0	0.022	0.018	43.303	0.073	0.073	0.000	0.000	0.000	0.000
367	A	401	ALA	0	0.016	-0.003	45.240	0.112	0.112	0.000	0.000	0.000	0.000
368	A	402	SER	0	-0.031	-0.005	48.096	0.151	0.151	0.000	0.000	0.000	0.000
369	A	403	ASN	0	-0.021	-0.020	45.364	0.090	0.090	0.000	0.000	0.000	0.000
370	A	404	LYS	1	0.893	0.964	49.197	5.695	5.695	0.000	0.000	0.000	0.000
371	A	405	ARG	1	0.863	0.935	43.174	6.601	6.601	0.000	0.000	0.000	0.000
372	A	406	PHE	0	-0.033	-0.010	41.843	-0.063	-0.063	0.000	0.000	0.000	0.000
373	A	407	ILE	0	-0.007	-0.009	37.788	0.039	0.039	0.000	0.000	0.000	0.000
374	A	408	SER	0	0.028	0.037	38.066	-0.148	-0.148	0.000	0.000	0.000	0.000
375	A	409	TYR	0	0.023	-0.014	31.828	0.063	0.063	0.000	0.000	0.000	0.000
376	A	410	ASP	-1	-0.728	-0.805	29.553	-9.233	-9.233	0.000	0.000	0.000	0.000
377	A	411	ASP	-1	-0.772	-0.889	28.357	-9.521	-9.521	0.000	0.000	0.000	0.000
378	A	412	ALA	0	0.031	0.004	23.993	-0.126	-0.126	0.000	0.000	0.000	0.000
379	A	413	GLU	-1	-0.877	-0.908	25.261	-9.517	-9.517	0.000	0.000	0.000	0.000
380	A	414	SER	0	-0.021	-0.044	27.836	-0.078	-0.078	0.000	0.000	0.000	0.000
381	A	415	VAL	0	0.009	0.002	23.562	0.006	0.006	0.000	0.000	0.000	0.000
382	A	416	GLY	0	0.012	0.009	23.941	-0.250	-0.250	0.000	0.000	0.000	0.000
383	A	417	TYR	0	0.006	-0.004	24.956	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	418	LYS	1	0.810	0.881	27.147	9.377	9.377	0.000	0.000	0.000	0.000
385	A	419	THR	0	-0.016	-0.030	21.632	0.117	0.117	0.000	0.000	0.000	0.000
386	A	420	ALA	0	-0.017	-0.002	23.967	-0.201	-0.201	0.000	0.000	0.000	0.000
387	A	421	TYR	0	-0.003	-0.006	25.677	0.144	0.144	0.000	0.000	0.000	0.000
388	A	422	ILE	0	0.009	-0.005	23.031	0.129	0.129	0.000	0.000	0.000	0.000
389	A	423	LYS	1	0.841	0.919	19.735	13.386	13.386	0.000	0.000	0.000	0.000
390	A	424	SER	0	-0.072	-0.025	24.276	0.098	0.098	0.000	0.000	0.000	0.000
391	A	425	LYS	1	0.847	0.916	27.804	9.039	9.039	0.000	0.000	0.000	0.000
392	A	426	GLY	0	0.013	0.023	25.432	0.178	0.178	0.000	0.000	0.000	0.000
393	A	427	LEU	0	-0.066	-0.036	26.248	0.057	0.057	0.000	0.000	0.000	0.000
394	A	428	GLY	0	0.024	0.016	23.898	-0.451	-0.451	0.000	0.000	0.000	0.000
395	A	429	GLY	0	0.007	0.008	22.001	-0.622	-0.622	0.000	0.000	0.000	0.000
396	A	430	ALA	0	-0.020	-0.002	22.026	0.553	0.553	0.000	0.000	0.000	0.000
397	A	431	MET	0	-0.030	0.022	23.039	-0.346	-0.346	0.000	0.000	0.000	0.000
398	A	432	PHE	0	0.023	0.007	21.034	0.142	0.142	0.000	0.000	0.000	0.000
399	A	433	TRP	0	0.054	0.045	26.524	-0.182	-0.182	0.000	0.000	0.000	0.000
400	A	434	GLU	-1	-0.767	-0.877	27.370	-9.665	-9.665	0.000	0.000	0.000	0.000
401	A	435	LEU	0	-0.034	-0.018	21.348	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	436	SER	0	-0.092	-0.065	24.986	-0.132	-0.132	0.000	0.000	0.000	0.000
403	A	437	GLY	0	0.079	0.047	27.661	0.188	0.188	0.000	0.000	0.000	0.000
404	A	438	ASP	-1	-0.762	-0.880	22.296	-12.024	-12.024	0.000	0.000	0.000	0.000
405	A	439	ARG	1	0.838	0.909	23.252	9.224	9.224	0.000	0.000	0.000	0.000
406	A	440	ASN	0	-0.063	-0.043	22.907	-0.391	-0.391	0.000	0.000	0.000	0.000
407	A	441	LYS	1	0.818	0.903	16.454	14.501	14.501	0.000	0.000	0.000	0.000
408	A	442	THR	0	-0.043	-0.029	19.550	-0.727	-0.727	0.000	0.000	0.000	0.000
409	A	443	LEU	0	-0.030	-0.017	21.163	-0.317	-0.317	0.000	0.000	0.000	0.000
410	A	444	GLN	0	-0.032	-0.033	18.261	-0.685	-0.685	0.000	0.000	0.000	0.000
411	A	445	ASN	0	-0.004	-0.006	15.891	-1.434	-1.434	0.000	0.000	0.000	0.000
412	A	446	LYS	1	0.811	0.908	17.005	12.142	12.142	0.000	0.000	0.000	0.000
413	A	447	LEU	0	0.013	-0.003	18.983	-0.146	-0.146	0.000	0.000	0.000	0.000
414	A	448	LYS	1	0.868	0.937	11.450	19.420	19.420	0.000	0.000	0.000	0.000
415	A	449	ALA	0	-0.035	-0.002	14.072	-0.880	-0.880	0.000	0.000	0.000	0.000
416	A	450	ASP	-1	-0.848	-0.873	15.670	-12.915	-12.915	0.000	0.000	0.000	0.000
417	A	451	LEU	-1	-0.845	-0.917	15.278	-16.340	-16.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:LEU)