FMO DATABASE

FMODB ID: N6KYQ

Calculation Name: 1D8D-B-Xray549

Preferred Name:

Target Type:

Ligand Name: [(3,7,11-trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid | acetate ion

Ligand 3-letter code: FII | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D8D

Chain ID: B

ChEMBL ID:

UniProt ID: Q04631

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7311038.142177
FMO2-HF: Nuclear repulsion	7148987.189446
FMO2-HF: Total energy	-162050.952731
FMO2-MP2: Total energy	-162515.761993

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(B:17:PRO)

Summations of interaction energy for fragment #1(B:17:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-28.763	-21.759	6.226	-5.115	-8.116	-0.053

Interaction energy analysis for fragmet #1(B:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.904

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	B	19	TRP	0	0.064	0.040	2.865	-6.135	-1.088	1.207	-2.228	-4.026	-0.016
4	B	20	SER	0	-0.076	-0.043	2.223	-9.627	-7.849	5.020	-2.810	-3.989	-0.037
5	B	21	GLU	-1	-0.801	-0.892	4.214	-31.006	-30.827	-0.001	-0.077	-0.101	0.000
6	B	22	PRO	0	0.018	0.017	6.532	0.105	0.105	0.000	0.000	0.000	0.000
7	B	23	LEU	0	0.004	-0.003	7.791	2.242	2.242	0.000	0.000	0.000	0.000
8	B	24	TYR	0	-0.018	-0.021	11.478	-0.653	-0.653	0.000	0.000	0.000	0.000
9	B	25	SER	0	-0.042	-0.064	12.880	0.594	0.594	0.000	0.000	0.000	0.000
10	B	26	LEU	0	-0.043	-0.014	12.444	1.131	1.131	0.000	0.000	0.000	0.000
11	B	27	ARG	1	0.816	0.923	8.436	30.722	30.722	0.000	0.000	0.000	0.000
12	B	28	PRO	0	0.009	-0.003	10.130	1.986	1.986	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.901	-0.970	10.225	-26.721	-26.721	0.000	0.000	0.000	0.000
14	B	30	HIS	1	0.829	0.936	13.762	19.465	19.465	0.000	0.000	0.000	0.000
15	B	31	ALA	0	0.017	0.006	15.781	1.076	1.076	0.000	0.000	0.000	0.000
16	B	32	ARG	1	0.936	0.960	14.396	19.638	19.638	0.000	0.000	0.000	0.000
17	B	33	GLU	-1	-0.882	-0.919	17.897	-14.905	-14.905	0.000	0.000	0.000	0.000
18	B	34	ARG	1	0.856	0.925	20.608	13.420	13.420	0.000	0.000	0.000	0.000
19	B	35	LEU	0	-0.022	-0.017	23.522	0.085	0.085	0.000	0.000	0.000	0.000
20	B	36	GLN	0	-0.042	-0.014	24.822	0.175	0.175	0.000	0.000	0.000	0.000
21	B	37	ASP	-1	-0.850	-0.942	28.516	-9.575	-9.575	0.000	0.000	0.000	0.000
22	B	38	ASP	-1	-0.935	-0.955	31.807	-9.349	-9.349	0.000	0.000	0.000	0.000
23	B	39	SER	0	-0.074	-0.038	33.589	0.256	0.256	0.000	0.000	0.000	0.000
24	B	40	VAL	0	-0.053	-0.017	35.454	0.350	0.350	0.000	0.000	0.000	0.000
25	B	41	GLU	-1	-0.913	-0.953	36.450	-8.641	-8.641	0.000	0.000	0.000	0.000
26	B	42	THR	0	-0.025	-0.023	37.424	0.273	0.273	0.000	0.000	0.000	0.000
27	B	43	VAL	0	0.024	0.003	37.994	-0.172	-0.172	0.000	0.000	0.000	0.000
28	B	44	THR	0	-0.011	0.000	34.729	-0.070	-0.070	0.000	0.000	0.000	0.000
29	B	45	SER	0	0.030	0.014	33.467	-0.181	-0.181	0.000	0.000	0.000	0.000
30	B	46	ILE	0	0.039	0.021	33.243	-0.297	-0.297	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.862	-0.926	34.365	-8.749	-8.749	0.000	0.000	0.000	0.000
32	B	48	GLN	0	-0.053	-0.045	27.391	0.112	0.112	0.000	0.000	0.000	0.000
33	B	49	ALA	0	0.021	0.015	29.646	-0.422	-0.422	0.000	0.000	0.000	0.000
34	B	50	LYS	1	0.861	0.911	29.706	8.308	8.308	0.000	0.000	0.000	0.000
35	B	51	VAL	0	-0.033	-0.016	27.968	-0.224	-0.224	0.000	0.000	0.000	0.000
36	B	52	GLU	-1	-0.775	-0.883	25.309	-12.546	-12.546	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.952	-0.965	25.222	-11.256	-11.256	0.000	0.000	0.000	0.000
38	B	54	LYS	1	0.845	0.907	26.250	10.877	10.877	0.000	0.000	0.000	0.000
39	B	55	ILE	0	-0.012	-0.006	22.630	-0.173	-0.173	0.000	0.000	0.000	0.000
40	B	56	GLN	0	0.016	0.006	19.106	-0.575	-0.575	0.000	0.000	0.000	0.000
41	B	57	GLU	-1	-0.841	-0.886	21.809	-11.966	-11.966	0.000	0.000	0.000	0.000
42	B	58	VAL	0	-0.038	-0.015	21.967	-0.275	-0.275	0.000	0.000	0.000	0.000
43	B	59	PHE	0	-0.010	-0.004	18.059	-0.611	-0.611	0.000	0.000	0.000	0.000
44	B	60	SER	0	-0.057	-0.052	17.965	-1.154	-1.154	0.000	0.000	0.000	0.000
45	B	61	SER	0	-0.018	-0.009	19.605	-0.104	-0.104	0.000	0.000	0.000	0.000
46	B	62	TYR	0	0.018	-0.007	16.615	0.274	0.274	0.000	0.000	0.000	0.000
47	B	63	LYS	1	0.986	0.997	16.017	18.321	18.321	0.000	0.000	0.000	0.000
48	B	64	PHE	0	-0.010	-0.018	17.690	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	65	ASN	0	-0.022	-0.004	21.127	0.852	0.852	0.000	0.000	0.000	0.000
50	B	66	HIS	0	-0.029	-0.004	18.600	-0.318	-0.318	0.000	0.000	0.000	0.000
51	B	67	LEU	0	-0.034	-0.011	18.030	-0.061	-0.061	0.000	0.000	0.000	0.000
52	B	68	VAL	0	0.015	0.005	12.554	-0.816	-0.816	0.000	0.000	0.000	0.000
53	B	69	PRO	0	-0.005	-0.007	12.634	1.285	1.285	0.000	0.000	0.000	0.000
54	B	70	ARG	1	0.938	0.971	14.360	14.123	14.123	0.000	0.000	0.000	0.000
55	B	71	LEU	0	0.024	0.017	16.012	0.912	0.912	0.000	0.000	0.000	0.000
56	B	72	VAL	0	0.022	0.010	18.442	-0.196	-0.196	0.000	0.000	0.000	0.000
57	B	73	LEU	0	0.037	0.036	21.708	0.427	0.427	0.000	0.000	0.000	0.000
58	B	74	GLN	0	-0.045	-0.020	24.702	0.542	0.542	0.000	0.000	0.000	0.000
59	B	75	ARG	1	0.851	0.883	26.640	11.711	11.711	0.000	0.000	0.000	0.000
60	B	76	GLU	-1	-0.866	-0.922	29.828	-9.002	-9.002	0.000	0.000	0.000	0.000
61	B	77	LYS	1	0.917	0.967	31.529	10.063	10.063	0.000	0.000	0.000	0.000
62	B	78	HIS	0	0.013	-0.004	27.982	0.681	0.681	0.000	0.000	0.000	0.000
63	B	79	PHE	0	0.086	0.047	33.253	0.362	0.362	0.000	0.000	0.000	0.000
64	B	80	HIS	0	-0.030	-0.014	35.564	0.214	0.214	0.000	0.000	0.000	0.000
65	B	81	TYR	0	-0.009	-0.006	35.995	0.321	0.321	0.000	0.000	0.000	0.000
66	B	82	LEU	0	-0.006	-0.001	34.839	0.235	0.235	0.000	0.000	0.000	0.000
67	B	83	LYS	1	0.936	0.979	38.913	7.841	7.841	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.900	0.955	41.212	7.213	7.213	0.000	0.000	0.000	0.000
69	B	85	GLY	0	0.048	0.017	41.919	0.191	0.191	0.000	0.000	0.000	0.000
70	B	86	LEU	0	-0.030	-0.009	42.603	0.123	0.123	0.000	0.000	0.000	0.000
71	B	87	ARG	1	0.758	0.861	44.606	6.571	6.571	0.000	0.000	0.000	0.000
72	B	88	GLN	0	-0.017	-0.019	46.748	0.107	0.107	0.000	0.000	0.000	0.000
73	B	89	LEU	0	-0.022	0.004	44.502	-0.186	-0.186	0.000	0.000	0.000	0.000
74	B	90	THR	0	-0.017	-0.016	46.033	0.095	0.095	0.000	0.000	0.000	0.000
75	B	91	ASP	-1	-0.764	-0.889	48.381	-6.489	-6.489	0.000	0.000	0.000	0.000
76	B	92	ALA	0	-0.029	-0.004	45.241	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	93	TYR	0	-0.011	-0.027	40.939	-0.188	-0.188	0.000	0.000	0.000	0.000
78	B	94	GLU	-1	-0.893	-0.938	47.498	-5.990	-5.990	0.000	0.000	0.000	0.000
79	B	95	CYS	0	-0.104	-0.049	46.863	0.021	0.021	0.000	0.000	0.000	0.000
80	B	96	LEU	0	-0.037	-0.030	43.904	-0.076	-0.076	0.000	0.000	0.000	0.000
81	B	97	ASP	-1	-0.839	-0.932	48.525	-5.981	-5.981	0.000	0.000	0.000	0.000
82	B	98	ALA	0	0.008	0.031	51.783	0.065	0.065	0.000	0.000	0.000	0.000
83	B	99	SER	0	-0.081	-0.060	46.898	-0.104	-0.104	0.000	0.000	0.000	0.000
84	B	100	ARG	1	0.932	0.984	47.220	5.941	5.941	0.000	0.000	0.000	0.000
85	B	101	PRO	0	0.064	0.036	47.713	-0.140	-0.140	0.000	0.000	0.000	0.000
86	B	102	TRP	0	0.007	0.002	41.818	-0.209	-0.209	0.000	0.000	0.000	0.000
87	B	103	LEU	0	-0.031	-0.005	42.962	-0.227	-0.227	0.000	0.000	0.000	0.000
88	B	104	CYS	0	-0.012	-0.006	42.988	-0.126	-0.126	0.000	0.000	0.000	0.000
89	B	105	TYR	0	-0.029	-0.027	38.401	-0.179	-0.179	0.000	0.000	0.000	0.000
90	B	106	TRP	0	0.023	-0.015	39.047	-0.208	-0.208	0.000	0.000	0.000	0.000
91	B	107	ILE	0	-0.023	0.010	38.142	-0.323	-0.323	0.000	0.000	0.000	0.000
92	B	108	LEU	0	0.050	0.019	38.773	-0.194	-0.194	0.000	0.000	0.000	0.000
93	B	109	HIS	1	0.843	0.915	34.718	8.786	8.786	0.000	0.000	0.000	0.000
94	B	110	SER	0	-0.037	-0.045	34.394	-0.353	-0.353	0.000	0.000	0.000	0.000
95	B	111	LEU	0	-0.022	-0.012	34.072	-0.270	-0.270	0.000	0.000	0.000	0.000
96	B	112	GLU	-1	-0.728	-0.853	35.242	-8.583	-8.583	0.000	0.000	0.000	0.000
97	B	113	LEU	0	-0.046	-0.021	30.749	-0.235	-0.235	0.000	0.000	0.000	0.000
98	B	114	LEU	0	-0.047	-0.027	29.719	-0.457	-0.457	0.000	0.000	0.000	0.000
99	B	115	ASP	-1	-0.854	-0.905	31.804	-9.742	-9.742	0.000	0.000	0.000	0.000
100	B	116	GLU	-1	-0.937	-0.962	33.720	-9.090	-9.090	0.000	0.000	0.000	0.000
101	B	117	PRO	0	-0.030	-0.006	36.435	0.191	0.191	0.000	0.000	0.000	0.000
102	B	118	ILE	0	0.024	0.001	39.845	0.105	0.105	0.000	0.000	0.000	0.000
103	B	119	PRO	0	-0.023	-0.017	42.898	0.139	0.139	0.000	0.000	0.000	0.000
104	B	120	GLN	0	0.028	-0.007	45.881	0.150	0.150	0.000	0.000	0.000	0.000
105	B	121	ILE	0	0.017	0.022	49.051	0.076	0.076	0.000	0.000	0.000	0.000
106	B	122	VAL	0	-0.006	-0.009	45.388	0.056	0.056	0.000	0.000	0.000	0.000
107	B	123	ALA	0	0.014	0.014	47.627	0.002	0.002	0.000	0.000	0.000	0.000
108	B	124	THR	0	0.048	0.011	48.830	0.055	0.055	0.000	0.000	0.000	0.000
109	B	125	ASP	-1	-0.805	-0.885	51.033	-6.066	-6.066	0.000	0.000	0.000	0.000
110	B	126	VAL	0	-0.038	-0.025	47.048	0.034	0.034	0.000	0.000	0.000	0.000
111	B	127	CYS	0	-0.054	-0.016	50.436	0.007	0.007	0.000	0.000	0.000	0.000
112	B	128	GLN	0	0.039	0.017	52.681	0.134	0.134	0.000	0.000	0.000	0.000
113	B	129	PHE	0	-0.043	-0.028	50.609	0.077	0.077	0.000	0.000	0.000	0.000
114	B	130	LEU	0	-0.001	-0.008	48.750	0.017	0.017	0.000	0.000	0.000	0.000
115	B	131	GLU	-1	-0.905	-0.962	53.430	-5.503	-5.503	0.000	0.000	0.000	0.000
116	B	132	LEU	0	-0.037	-0.015	57.001	0.083	0.083	0.000	0.000	0.000	0.000
117	B	133	CYS	0	-0.077	-0.030	54.100	0.021	0.021	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.024	-0.001	56.113	-0.082	-0.082	0.000	0.000	0.000	0.000
119	B	135	SER	0	0.008	0.009	57.543	0.133	0.133	0.000	0.000	0.000	0.000
120	B	136	PRO	0	-0.008	-0.015	60.302	-0.019	-0.019	0.000	0.000	0.000	0.000
121	B	137	ASP	-1	-0.921	-0.971	62.896	-4.939	-4.939	0.000	0.000	0.000	0.000
122	B	138	GLY	0	-0.017	-0.002	59.240	-0.017	-0.017	0.000	0.000	0.000	0.000
123	B	139	GLY	0	0.000	-0.009	55.067	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	140	PHE	0	-0.005	-0.023	52.611	0.065	0.065	0.000	0.000	0.000	0.000
125	B	141	GLY	0	0.049	0.033	54.024	-0.045	-0.045	0.000	0.000	0.000	0.000
126	B	142	GLY	0	-0.011	-0.018	51.830	-0.114	-0.114	0.000	0.000	0.000	0.000
127	B	143	GLY	0	0.037	0.001	52.053	-0.136	-0.136	0.000	0.000	0.000	0.000
128	B	144	PRO	0	-0.001	-0.008	54.604	0.062	0.062	0.000	0.000	0.000	0.000
129	B	145	GLY	0	-0.007	0.010	57.947	0.033	0.033	0.000	0.000	0.000	0.000
130	B	146	GLN	0	-0.057	-0.026	54.628	0.004	0.004	0.000	0.000	0.000	0.000
131	B	147	TYR	0	0.031	0.006	58.808	0.004	0.004	0.000	0.000	0.000	0.000
132	B	148	PRO	0	0.005	0.018	56.319	-0.104	-0.104	0.000	0.000	0.000	0.000
133	B	149	HIS	0	0.055	0.018	50.497	-0.018	-0.018	0.000	0.000	0.000	0.000
134	B	150	LEU	0	0.040	0.023	50.475	-0.097	-0.097	0.000	0.000	0.000	0.000
135	B	151	ALA	0	-0.022	-0.006	47.093	-0.130	-0.130	0.000	0.000	0.000	0.000
136	B	152	PRO	0	-0.015	-0.009	47.474	-0.147	-0.147	0.000	0.000	0.000	0.000
137	B	153	THR	0	0.021	0.006	49.368	0.037	0.037	0.000	0.000	0.000	0.000
138	B	154	TYR	0	-0.016	-0.021	41.009	-0.047	-0.047	0.000	0.000	0.000	0.000
139	B	155	ALA	0	-0.033	-0.003	44.936	-0.095	-0.095	0.000	0.000	0.000	0.000
140	B	156	ALA	0	0.033	0.021	45.952	-0.088	-0.088	0.000	0.000	0.000	0.000
141	B	157	VAL	0	0.035	0.018	47.614	-0.024	-0.024	0.000	0.000	0.000	0.000
142	B	158	ASN	0	0.018	0.005	41.675	0.035	0.035	0.000	0.000	0.000	0.000
143	B	159	ALA	0	-0.031	-0.019	43.974	-0.126	-0.126	0.000	0.000	0.000	0.000
144	B	160	LEU	0	-0.014	0.002	45.110	-0.051	-0.051	0.000	0.000	0.000	0.000
145	B	161	CYS	0	-0.038	-0.027	44.538	0.029	0.029	0.000	0.000	0.000	0.000
146	B	162	ILE	0	-0.072	-0.031	40.172	-0.095	-0.095	0.000	0.000	0.000	0.000
147	B	163	ILE	0	-0.030	-0.002	42.609	-0.110	-0.110	0.000	0.000	0.000	0.000
148	B	164	GLY	0	0.017	0.012	45.306	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	165	THR	0	0.014	0.009	46.463	0.067	0.067	0.000	0.000	0.000	0.000
150	B	166	GLU	-1	-0.811	-0.893	49.708	-5.931	-5.931	0.000	0.000	0.000	0.000
151	B	167	GLU	-1	-0.853	-0.907	53.001	-5.949	-5.949	0.000	0.000	0.000	0.000
152	B	168	ALA	0	0.045	0.005	49.497	0.060	0.060	0.000	0.000	0.000	0.000
153	B	169	TYR	0	-0.085	-0.068	46.927	-0.026	-0.026	0.000	0.000	0.000	0.000
154	B	170	ASN	0	-0.038	-0.031	52.290	0.048	0.048	0.000	0.000	0.000	0.000
155	B	171	VAL	0	0.010	0.030	53.592	0.094	0.094	0.000	0.000	0.000	0.000
156	B	172	ILE	0	-0.038	-0.007	50.749	0.059	0.059	0.000	0.000	0.000	0.000
157	B	173	ASN	0	0.022	0.012	55.438	0.049	0.049	0.000	0.000	0.000	0.000
158	B	174	ARG	1	0.836	0.890	55.493	5.673	5.673	0.000	0.000	0.000	0.000
159	B	175	GLU	-1	-0.854	-0.939	58.028	-5.361	-5.361	0.000	0.000	0.000	0.000
160	B	176	LYS	1	0.849	0.941	60.907	5.013	5.013	0.000	0.000	0.000	0.000
161	B	177	LEU	0	0.007	0.003	52.980	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	178	LEU	0	0.010	0.009	57.397	-0.046	-0.046	0.000	0.000	0.000	0.000
163	B	179	GLN	0	0.030	0.010	58.807	0.058	0.058	0.000	0.000	0.000	0.000
164	B	180	TYR	0	-0.017	-0.006	54.770	-0.038	-0.038	0.000	0.000	0.000	0.000
165	B	181	LEU	0	0.006	0.007	53.335	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	182	TYR	0	-0.010	-0.027	57.130	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	183	SER	0	-0.121	-0.063	60.099	0.038	0.038	0.000	0.000	0.000	0.000
168	B	184	LEU	0	-0.011	0.006	55.237	0.022	0.022	0.000	0.000	0.000	0.000
169	B	185	LYS	1	0.806	0.914	55.708	5.670	5.670	0.000	0.000	0.000	0.000
170	B	186	GLN	0	-0.038	-0.025	57.458	0.167	0.167	0.000	0.000	0.000	0.000
171	B	187	PRO	0	0.010	-0.013	58.786	-0.050	-0.050	0.000	0.000	0.000	0.000
172	B	188	ASP	-1	-0.840	-0.893	55.951	-5.818	-5.818	0.000	0.000	0.000	0.000
173	B	189	GLY	0	0.022	0.019	54.968	-0.104	-0.104	0.000	0.000	0.000	0.000
174	B	190	SER	0	-0.060	-0.039	53.165	-0.103	-0.103	0.000	0.000	0.000	0.000
175	B	191	PHE	0	0.051	0.011	52.838	0.073	0.073	0.000	0.000	0.000	0.000
176	B	192	LEU	0	0.000	0.019	53.943	-0.102	-0.102	0.000	0.000	0.000	0.000
177	B	193	MET	0	-0.049	-0.016	49.047	-0.094	-0.094	0.000	0.000	0.000	0.000
178	B	194	HIS	0	-0.011	0.001	53.437	-0.108	-0.108	0.000	0.000	0.000	0.000
179	B	195	VAL	0	0.059	0.026	56.647	0.026	0.026	0.000	0.000	0.000	0.000
180	B	196	GLY	0	-0.007	0.001	60.461	0.023	0.023	0.000	0.000	0.000	0.000
181	B	197	GLY	0	-0.020	-0.001	56.591	0.003	0.003	0.000	0.000	0.000	0.000
182	B	198	GLU	-1	-0.813	-0.902	51.503	-6.173	-6.173	0.000	0.000	0.000	0.000
183	B	199	VAL	0	0.022	0.002	52.834	-0.026	-0.026	0.000	0.000	0.000	0.000
184	B	200	ASP	-1	-0.776	-0.865	47.732	-6.840	-6.840	0.000	0.000	0.000	0.000
185	B	201	VAL	0	0.021	0.011	44.169	0.032	0.032	0.000	0.000	0.000	0.000
186	B	202	ARG	1	0.781	0.839	44.754	6.628	6.628	0.000	0.000	0.000	0.000
187	B	203	SER	0	-0.005	-0.018	46.573	-0.067	-0.067	0.000	0.000	0.000	0.000
188	B	204	ALA	0	0.043	0.020	48.093	0.021	0.021	0.000	0.000	0.000	0.000
189	B	205	TYR	0	-0.041	-0.033	40.642	-0.021	-0.021	0.000	0.000	0.000	0.000
190	B	206	CYS	0	-0.065	-0.033	46.088	-0.062	-0.062	0.000	0.000	0.000	0.000
191	B	207	ALA	0	0.061	0.029	47.669	0.021	0.021	0.000	0.000	0.000	0.000
192	B	208	ALA	0	0.045	0.016	47.090	0.036	0.036	0.000	0.000	0.000	0.000
193	B	209	SER	0	-0.032	-0.002	44.613	-0.032	-0.032	0.000	0.000	0.000	0.000
194	B	210	VAL	0	0.026	0.009	46.404	0.011	0.011	0.000	0.000	0.000	0.000
195	B	211	ALA	0	0.044	0.035	49.313	0.075	0.075	0.000	0.000	0.000	0.000
196	B	212	SER	0	-0.039	-0.024	46.884	0.002	0.002	0.000	0.000	0.000	0.000
197	B	213	LEU	0	-0.027	-0.013	43.922	0.021	0.021	0.000	0.000	0.000	0.000
198	B	214	THR	0	-0.019	-0.034	47.999	0.078	0.078	0.000	0.000	0.000	0.000
199	B	215	ASN	0	-0.022	-0.002	51.291	0.105	0.105	0.000	0.000	0.000	0.000
200	B	216	ILE	0	0.005	0.002	53.099	0.134	0.134	0.000	0.000	0.000	0.000
201	B	217	ILE	0	-0.032	-0.018	50.197	0.038	0.038	0.000	0.000	0.000	0.000
202	B	218	THR	0	0.052	0.023	54.877	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	219	PRO	0	-0.036	-0.034	56.822	-0.088	-0.088	0.000	0.000	0.000	0.000
204	B	220	ASP	-1	-0.792	-0.882	57.150	-5.410	-5.410	0.000	0.000	0.000	0.000
205	B	221	LEU	0	0.000	0.023	54.782	-0.043	-0.043	0.000	0.000	0.000	0.000
206	B	222	PHE	0	0.009	-0.016	51.583	-0.053	-0.053	0.000	0.000	0.000	0.000
207	B	223	GLU	-1	-0.903	-0.929	53.719	-5.669	-5.669	0.000	0.000	0.000	0.000
208	B	224	GLY	0	0.035	0.022	54.944	0.028	0.028	0.000	0.000	0.000	0.000
209	B	225	THR	0	-0.018	-0.034	50.094	-0.068	-0.068	0.000	0.000	0.000	0.000
210	B	226	ALA	0	-0.036	-0.021	48.566	-0.134	-0.134	0.000	0.000	0.000	0.000
211	B	227	GLU	-1	-0.811	-0.918	48.510	-6.351	-6.351	0.000	0.000	0.000	0.000
212	B	228	TRP	0	-0.081	-0.034	48.618	-0.131	-0.131	0.000	0.000	0.000	0.000
213	B	229	ILE	0	0.005	0.004	44.664	-0.086	-0.086	0.000	0.000	0.000	0.000
214	B	230	ALA	0	-0.002	0.007	45.819	-0.141	-0.141	0.000	0.000	0.000	0.000
215	B	231	ARG	1	0.889	0.950	46.581	5.977	5.977	0.000	0.000	0.000	0.000
216	B	232	CYS	0	-0.037	-0.008	45.733	0.070	0.070	0.000	0.000	0.000	0.000
217	B	233	GLN	0	-0.044	-0.021	39.308	-0.018	-0.018	0.000	0.000	0.000	0.000
218	B	234	ASN	0	-0.041	-0.043	41.134	0.037	0.037	0.000	0.000	0.000	0.000
219	B	235	TRP	0	0.008	-0.010	39.622	-0.163	-0.163	0.000	0.000	0.000	0.000
220	B	236	GLU	-1	-0.810	-0.891	37.477	-8.359	-8.359	0.000	0.000	0.000	0.000
221	B	237	GLY	0	0.004	-0.005	36.887	-0.303	-0.303	0.000	0.000	0.000	0.000
222	B	238	GLY	0	0.005	0.006	37.641	-0.073	-0.073	0.000	0.000	0.000	0.000
223	B	239	ILE	0	0.003	-0.012	38.199	0.190	0.190	0.000	0.000	0.000	0.000
224	B	240	GLY	0	0.046	0.036	40.998	-0.146	-0.146	0.000	0.000	0.000	0.000
225	B	241	GLY	0	-0.026	-0.031	43.582	0.028	0.028	0.000	0.000	0.000	0.000
226	B	242	VAL	0	0.053	0.015	45.804	0.106	0.106	0.000	0.000	0.000	0.000
227	B	243	PRO	0	0.002	-0.010	47.812	-0.106	-0.106	0.000	0.000	0.000	0.000
228	B	244	GLY	0	-0.003	0.009	48.036	0.113	0.113	0.000	0.000	0.000	0.000
229	B	245	MET	0	-0.071	-0.018	45.267	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	246	GLU	-1	-0.816	-0.890	40.197	-7.945	-7.945	0.000	0.000	0.000	0.000
231	B	247	ALA	0	-0.024	0.006	38.716	0.056	0.056	0.000	0.000	0.000	0.000
232	B	248	HIS	0	0.009	-0.024	37.985	-0.127	-0.127	0.000	0.000	0.000	0.000
233	B	249	GLY	0	0.035	0.028	35.461	0.081	0.081	0.000	0.000	0.000	0.000
234	B	250	GLY	0	-0.010	0.002	36.350	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	251	TYR	0	-0.010	-0.004	38.914	0.050	0.050	0.000	0.000	0.000	0.000
236	B	252	THR	0	0.015	-0.006	36.706	0.092	0.092	0.000	0.000	0.000	0.000
237	B	253	PHE	0	-0.040	-0.016	35.349	0.038	0.038	0.000	0.000	0.000	0.000
238	B	254	CYS	0	-0.044	-0.017	38.150	0.108	0.108	0.000	0.000	0.000	0.000
239	B	255	GLY	0	0.060	0.019	41.851	0.127	0.127	0.000	0.000	0.000	0.000
240	B	256	LEU	0	0.014	0.000	36.095	0.100	0.100	0.000	0.000	0.000	0.000
241	B	257	ALA	0	0.012	0.005	39.071	0.057	0.057	0.000	0.000	0.000	0.000
242	B	258	ALA	0	0.028	0.010	40.576	0.106	0.106	0.000	0.000	0.000	0.000
243	B	259	LEU	0	-0.024	-0.009	42.593	0.129	0.129	0.000	0.000	0.000	0.000
244	B	260	VAL	0	-0.022	-0.011	38.497	0.061	0.061	0.000	0.000	0.000	0.000
245	B	261	ILE	0	-0.091	-0.027	41.822	0.032	0.032	0.000	0.000	0.000	0.000
246	B	262	LEU	0	-0.031	-0.025	44.616	0.109	0.109	0.000	0.000	0.000	0.000
247	B	263	LYS	1	0.878	0.962	44.362	7.080	7.080	0.000	0.000	0.000	0.000
248	B	264	LYS	1	0.932	0.974	44.828	6.460	6.460	0.000	0.000	0.000	0.000
249	B	265	GLU	-1	-0.836	-0.919	39.584	-7.718	-7.718	0.000	0.000	0.000	0.000
250	B	266	ARG	1	0.877	0.910	41.798	7.315	7.315	0.000	0.000	0.000	0.000
251	B	267	SER	0	-0.032	-0.017	43.162	0.137	0.137	0.000	0.000	0.000	0.000
252	B	268	LEU	0	0.008	0.016	40.221	0.056	0.056	0.000	0.000	0.000	0.000
253	B	269	ASN	0	0.027	0.017	39.061	-0.255	-0.255	0.000	0.000	0.000	0.000
254	B	270	LEU	0	0.056	0.020	36.545	-0.201	-0.201	0.000	0.000	0.000	0.000
255	B	271	LYS	1	0.956	0.995	32.980	9.061	9.061	0.000	0.000	0.000	0.000
256	B	272	SER	0	-0.060	-0.033	34.189	-0.218	-0.218	0.000	0.000	0.000	0.000
257	B	273	LEU	0	0.065	0.041	35.244	-0.170	-0.170	0.000	0.000	0.000	0.000
258	B	274	LEU	0	0.013	0.003	28.807	-0.225	-0.225	0.000	0.000	0.000	0.000
259	B	275	GLN	0	0.012	0.008	30.495	-0.183	-0.183	0.000	0.000	0.000	0.000
260	B	276	TRP	0	-0.025	0.005	30.981	-0.356	-0.356	0.000	0.000	0.000	0.000
261	B	277	VAL	0	0.003	-0.012	30.098	-0.191	-0.191	0.000	0.000	0.000	0.000
262	B	278	THR	0	-0.041	-0.043	26.393	-0.302	-0.302	0.000	0.000	0.000	0.000
263	B	279	SER	0	-0.067	-0.037	26.635	-0.459	-0.459	0.000	0.000	0.000	0.000
264	B	280	ARG	1	0.819	0.920	28.763	9.947	9.947	0.000	0.000	0.000	0.000
265	B	281	GLN	0	-0.052	-0.028	21.491	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	282	MET	0	-0.041	-0.015	25.194	0.081	0.081	0.000	0.000	0.000	0.000
267	B	283	ARG	1	0.866	0.926	21.312	13.006	13.006	0.000	0.000	0.000	0.000
268	B	284	PHE	0	0.006	0.012	19.728	-0.971	-0.971	0.000	0.000	0.000	0.000
269	B	285	GLU	-1	-0.780	-0.903	20.608	-12.998	-12.998	0.000	0.000	0.000	0.000
270	B	286	GLY	0	0.025	0.014	20.871	-0.338	-0.338	0.000	0.000	0.000	0.000
271	B	287	GLY	0	0.033	0.007	21.609	0.120	0.120	0.000	0.000	0.000	0.000
272	B	288	PHE	0	0.030	0.006	25.019	-0.134	-0.134	0.000	0.000	0.000	0.000
273	B	289	GLN	0	0.067	0.053	28.107	0.318	0.318	0.000	0.000	0.000	0.000
274	B	290	GLY	0	0.016	-0.004	31.205	0.028	0.028	0.000	0.000	0.000	0.000
275	B	291	ARG	1	0.856	0.901	34.609	8.080	8.080	0.000	0.000	0.000	0.000
276	B	292	CYS	0	0.023	0.017	33.891	-0.343	-0.343	0.000	0.000	0.000	0.000
277	B	293	ASN	0	0.032	0.010	33.740	-0.027	-0.027	0.000	0.000	0.000	0.000
278	B	294	LYS	1	0.917	0.973	34.247	8.412	8.412	0.000	0.000	0.000	0.000
279	B	295	LEU	0	0.047	0.024	31.820	-0.254	-0.254	0.000	0.000	0.000	0.000
280	B	296	VAL	0	0.018	0.021	26.794	0.185	0.185	0.000	0.000	0.000	0.000
281	B	297	ASP	-1	-0.768	-0.862	30.090	-9.144	-9.144	0.000	0.000	0.000	0.000
282	B	298	GLY	0	0.047	0.028	28.713	-0.145	-0.145	0.000	0.000	0.000	0.000
283	B	299	CYS	0	-0.051	-0.023	29.731	-0.051	-0.051	0.000	0.000	0.000	0.000
284	B	300	TYR	0	0.018	0.014	31.033	0.240	0.240	0.000	0.000	0.000	0.000
285	B	301	SER	0	-0.024	-0.022	27.124	-0.274	-0.274	0.000	0.000	0.000	0.000
286	B	302	PHE	0	-0.026	0.000	28.631	-0.227	-0.227	0.000	0.000	0.000	0.000
287	B	303	TRP	0	-0.038	-0.026	31.372	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	304	GLN	0	-0.012	-0.009	30.212	0.281	0.281	0.000	0.000	0.000	0.000
289	B	305	ALA	0	0.026	0.009	26.867	0.025	0.025	0.000	0.000	0.000	0.000
290	B	306	GLY	0	0.030	0.011	28.865	-0.132	-0.132	0.000	0.000	0.000	0.000
291	B	307	LEU	0	-0.007	-0.007	31.579	0.201	0.201	0.000	0.000	0.000	0.000
292	B	308	LEU	0	-0.032	-0.005	26.616	0.093	0.093	0.000	0.000	0.000	0.000
293	B	309	PRO	0	0.004	0.006	28.851	0.059	0.059	0.000	0.000	0.000	0.000
294	B	310	LEU	0	-0.023	-0.002	30.785	0.206	0.206	0.000	0.000	0.000	0.000
295	B	311	LEU	0	0.006	-0.004	31.859	0.208	0.208	0.000	0.000	0.000	0.000
296	B	312	HIS	0	-0.030	-0.010	27.134	0.398	0.398	0.000	0.000	0.000	0.000
297	B	313	ARG	1	1.014	0.999	31.243	8.456	8.456	0.000	0.000	0.000	0.000
298	B	314	ALA	0	0.011	0.002	34.278	0.194	0.194	0.000	0.000	0.000	0.000
299	B	315	LEU	0	-0.058	-0.029	31.763	0.237	0.237	0.000	0.000	0.000	0.000
300	B	316	HIS	0	0.012	0.004	32.065	0.241	0.241	0.000	0.000	0.000	0.000
301	B	317	ALA	0	-0.014	-0.003	34.438	0.161	0.161	0.000	0.000	0.000	0.000
302	B	318	GLN	0	-0.045	-0.012	37.339	0.489	0.489	0.000	0.000	0.000	0.000
303	B	319	GLY	0	-0.001	0.008	36.385	0.102	0.102	0.000	0.000	0.000	0.000
304	B	320	ASP	-1	-0.895	-0.954	31.758	-9.989	-9.989	0.000	0.000	0.000	0.000
305	B	321	PRO	0	-0.019	-0.011	31.256	-0.224	-0.224	0.000	0.000	0.000	0.000
306	B	322	ALA	0	-0.032	-0.017	27.940	-0.353	-0.353	0.000	0.000	0.000	0.000
307	B	323	LEU	0	-0.048	-0.009	26.584	-0.507	-0.507	0.000	0.000	0.000	0.000
308	B	324	SER	0	0.007	0.002	21.616	-0.161	-0.161	0.000	0.000	0.000	0.000
309	B	325	MET	0	0.036	0.013	23.748	0.450	0.450	0.000	0.000	0.000	0.000
310	B	326	SER	0	0.005	0.005	19.882	-0.326	-0.326	0.000	0.000	0.000	0.000
311	B	327	HIS	1	0.851	0.926	17.170	16.132	16.132	0.000	0.000	0.000	0.000
312	B	328	TRP	0	0.050	0.040	21.842	0.578	0.578	0.000	0.000	0.000	0.000
313	B	329	MET	0	-0.029	-0.013	22.689	-0.564	-0.564	0.000	0.000	0.000	0.000
314	B	330	PHE	0	0.043	0.008	22.850	0.334	0.334	0.000	0.000	0.000	0.000
315	B	331	HIS	0	0.010	0.023	14.823	0.065	0.065	0.000	0.000	0.000	0.000
316	B	332	GLN	0	0.022	-0.009	19.300	0.065	0.065	0.000	0.000	0.000	0.000
317	B	333	GLN	0	-0.012	-0.015	11.238	0.061	0.061	0.000	0.000	0.000	0.000
318	B	334	ALA	0	0.011	0.001	16.857	0.207	0.207	0.000	0.000	0.000	0.000
319	B	335	LEU	0	0.009	0.020	18.391	0.504	0.504	0.000	0.000	0.000	0.000
320	B	336	GLN	0	-0.019	-0.029	18.722	0.279	0.279	0.000	0.000	0.000	0.000
321	B	337	GLU	-1	-0.735	-0.844	14.037	-21.342	-21.342	0.000	0.000	0.000	0.000
322	B	338	TYR	0	0.026	-0.002	18.782	0.464	0.464	0.000	0.000	0.000	0.000
323	B	339	ILE	0	-0.004	-0.014	22.206	0.505	0.505	0.000	0.000	0.000	0.000
324	B	340	LEU	0	-0.026	-0.020	19.516	0.445	0.445	0.000	0.000	0.000	0.000
325	B	341	MET	0	-0.045	-0.005	16.959	0.054	0.054	0.000	0.000	0.000	0.000
326	B	342	CYS	0	-0.047	-0.009	22.004	0.353	0.353	0.000	0.000	0.000	0.000
327	B	343	CYS	0	-0.008	0.014	25.040	0.595	0.595	0.000	0.000	0.000	0.000
328	B	344	GLN	0	0.025	0.006	23.865	0.868	0.868	0.000	0.000	0.000	0.000
329	B	345	CYS	0	0.002	0.018	28.027	0.114	0.114	0.000	0.000	0.000	0.000
330	B	346	PRO	0	0.021	0.001	28.960	0.038	0.038	0.000	0.000	0.000	0.000
331	B	347	ALA	0	-0.016	-0.014	30.781	0.092	0.092	0.000	0.000	0.000	0.000
332	B	348	GLY	0	0.000	0.010	32.609	0.286	0.286	0.000	0.000	0.000	0.000
333	B	349	GLY	0	0.028	0.001	32.900	0.282	0.282	0.000	0.000	0.000	0.000
334	B	350	LEU	0	-0.045	-0.035	27.798	-0.308	-0.308	0.000	0.000	0.000	0.000
335	B	351	LEU	0	-0.050	-0.025	29.947	0.436	0.436	0.000	0.000	0.000	0.000
336	B	352	ASP	-1	-0.799	-0.861	30.803	-9.828	-9.828	0.000	0.000	0.000	0.000
337	B	353	LYS	1	0.908	0.924	29.246	9.565	9.565	0.000	0.000	0.000	0.000
338	B	354	PRO	0	0.032	0.010	26.608	0.383	0.383	0.000	0.000	0.000	0.000
339	B	355	GLY	0	0.031	0.017	29.830	0.069	0.069	0.000	0.000	0.000	0.000
340	B	356	LYS	1	0.809	0.907	33.139	9.182	9.182	0.000	0.000	0.000	0.000
341	B	357	SER	0	0.044	0.020	34.245	-0.164	-0.164	0.000	0.000	0.000	0.000
342	B	358	ARG	1	0.833	0.904	34.736	8.507	8.507	0.000	0.000	0.000	0.000
343	B	359	ASP	-1	-0.731	-0.833	35.933	-8.297	-8.297	0.000	0.000	0.000	0.000
344	B	360	PHE	0	0.029	0.014	36.640	-0.291	-0.291	0.000	0.000	0.000	0.000
345	B	361	TYR	0	0.049	0.037	36.904	-0.142	-0.142	0.000	0.000	0.000	0.000
346	B	362	HIS	1	0.756	0.824	33.282	8.854	8.854	0.000	0.000	0.000	0.000
347	B	363	THR	0	0.005	-0.004	32.855	-0.380	-0.380	0.000	0.000	0.000	0.000
348	B	364	CYS	0	0.026	0.047	32.718	-0.245	-0.245	0.000	0.000	0.000	0.000
349	B	365	TYR	0	-0.010	0.005	33.224	-0.160	-0.160	0.000	0.000	0.000	0.000
350	B	366	CYS	0	-0.036	-0.004	28.640	-0.324	-0.324	0.000	0.000	0.000	0.000
351	B	367	LEU	0	0.015	0.009	28.258	-0.474	-0.474	0.000	0.000	0.000	0.000
352	B	368	SER	0	0.011	-0.010	29.127	-0.126	-0.126	0.000	0.000	0.000	0.000
353	B	369	GLY	0	0.017	-0.001	28.459	-0.126	-0.126	0.000	0.000	0.000	0.000
354	B	370	LEU	0	-0.030	-0.011	22.543	-0.460	-0.460	0.000	0.000	0.000	0.000
355	B	371	SER	0	-0.016	-0.028	24.785	-0.508	-0.508	0.000	0.000	0.000	0.000
356	B	372	ILE	0	-0.007	-0.012	26.426	-0.211	-0.211	0.000	0.000	0.000	0.000
357	B	373	ALA	0	-0.022	-0.021	22.313	-0.329	-0.329	0.000	0.000	0.000	0.000
358	B	374	GLN	0	-0.030	-0.005	21.515	-0.390	-0.390	0.000	0.000	0.000	0.000
359	B	375	HIS	1	0.785	0.880	22.310	11.950	11.950	0.000	0.000	0.000	0.000
360	B	376	PHE	0	-0.011	0.008	23.415	0.318	0.318	0.000	0.000	0.000	0.000
361	B	377	GLY	0	0.018	-0.006	25.206	-0.029	-0.029	0.000	0.000	0.000	0.000
362	B	378	SER	0	-0.011	-0.005	28.376	0.294	0.294	0.000	0.000	0.000	0.000
363	B	379	GLY	0	-0.002	-0.002	30.160	0.037	0.037	0.000	0.000	0.000	0.000
364	B	380	ALA	0	0.005	-0.003	31.635	-0.076	-0.076	0.000	0.000	0.000	0.000
365	B	381	MET	0	-0.046	-0.007	26.525	-0.372	-0.372	0.000	0.000	0.000	0.000
366	B	382	LEU	0	0.031	0.008	26.151	0.158	0.158	0.000	0.000	0.000	0.000
367	B	383	HIS	0	-0.049	-0.020	17.622	-0.100	-0.100	0.000	0.000	0.000	0.000
368	B	384	ASP	-1	-0.764	-0.860	21.077	-12.939	-12.939	0.000	0.000	0.000	0.000
369	B	385	VAL	0	-0.068	-0.041	15.919	-1.180	-1.180	0.000	0.000	0.000	0.000
370	B	386	VAL	0	0.028	0.024	17.453	0.789	0.789	0.000	0.000	0.000	0.000
371	B	387	MET	0	-0.037	0.001	12.556	-1.183	-1.183	0.000	0.000	0.000	0.000
372	B	388	GLY	0	-0.013	-0.005	15.071	1.061	1.061	0.000	0.000	0.000	0.000
373	B	389	VAL	0	-0.013	0.004	16.342	-0.669	-0.669	0.000	0.000	0.000	0.000
374	B	390	PRO	0	0.041	0.024	18.240	0.256	0.256	0.000	0.000	0.000	0.000
375	B	391	GLU	-1	-0.825	-0.930	20.331	-13.608	-13.608	0.000	0.000	0.000	0.000
376	B	392	ASN	0	-0.070	-0.054	19.437	1.267	1.267	0.000	0.000	0.000	0.000
377	B	393	VAL	0	-0.028	0.012	22.929	0.174	0.174	0.000	0.000	0.000	0.000
378	B	394	LEU	0	-0.015	-0.006	24.184	0.474	0.474	0.000	0.000	0.000	0.000
379	B	395	GLN	0	0.024	0.022	27.575	-0.538	-0.538	0.000	0.000	0.000	0.000
380	B	396	PRO	0	-0.006	0.016	29.947	-0.096	-0.096	0.000	0.000	0.000	0.000
381	B	397	THR	0	0.000	-0.026	30.815	0.462	0.462	0.000	0.000	0.000	0.000
382	B	398	HIS	0	0.039	0.018	32.901	-0.273	-0.273	0.000	0.000	0.000	0.000
383	B	399	PRO	0	0.007	-0.005	32.834	0.139	0.139	0.000	0.000	0.000	0.000
384	B	400	VAL	0	-0.011	0.002	34.809	0.040	0.040	0.000	0.000	0.000	0.000
385	B	401	TYR	0	0.022	0.002	38.608	0.057	0.057	0.000	0.000	0.000	0.000
386	B	402	ASN	0	-0.017	0.016	34.736	-0.129	-0.129	0.000	0.000	0.000	0.000
387	B	403	ILE	0	0.061	0.047	37.170	0.058	0.058	0.000	0.000	0.000	0.000
388	B	404	GLY	0	0.076	0.047	36.088	-0.219	-0.219	0.000	0.000	0.000	0.000
389	B	405	PRO	0	-0.050	-0.046	34.085	0.246	0.246	0.000	0.000	0.000	0.000
390	B	406	ASP	-1	-0.820	-0.918	37.399	-8.182	-8.182	0.000	0.000	0.000	0.000
391	B	407	LYS	1	0.823	0.913	39.516	8.225	8.225	0.000	0.000	0.000	0.000
392	B	408	VAL	0	-0.010	0.006	39.959	0.199	0.199	0.000	0.000	0.000	0.000
393	B	409	ILE	0	0.006	0.026	39.411	0.203	0.203	0.000	0.000	0.000	0.000
394	B	410	GLN	0	0.009	0.028	43.315	0.313	0.313	0.000	0.000	0.000	0.000
395	B	411	ALA	0	0.040	0.025	45.295	0.193	0.193	0.000	0.000	0.000	0.000
396	B	412	THR	0	-0.003	-0.024	45.352	0.170	0.170	0.000	0.000	0.000	0.000
397	B	413	THR	0	-0.033	-0.025	46.690	0.178	0.178	0.000	0.000	0.000	0.000
398	B	414	HIS	1	0.822	0.896	49.221	6.294	6.294	0.000	0.000	0.000	0.000
399	B	415	PHE	0	-0.013	-0.021	50.085	0.171	0.171	0.000	0.000	0.000	0.000
400	B	416	LEU	0	0.009	0.006	49.411	0.115	0.115	0.000	0.000	0.000	0.000
401	B	417	GLN	0	-0.077	-0.031	53.344	0.141	0.141	0.000	0.000	0.000	0.000
402	B	418	LYS	1	0.858	0.949	55.494	5.914	5.914	0.000	0.000	0.000	0.000
403	B	419	PRO	0	0.050	0.040	57.285	-0.080	-0.080	0.000	0.000	0.000	0.000
404	B	420	VAL	0	0.055	0.040	56.693	-0.041	-0.041	0.000	0.000	0.000	0.000
405	B	421	PRO	0	-0.027	-0.025	58.514	0.099	0.099	0.000	0.000	0.000	0.000
406	B	422	GLY	0	-0.034	-0.014	61.696	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	423	PHE	-1	-0.980	-0.973	62.364	-5.124	-5.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:PRO)