FMO DATABASE

FMODB ID: 191ZZ

Calculation Name: 4XGI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | 2-oxoglutaric acid | 1,2-ethanediol

Ligand 3-letter code: NAD | AKG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XGI

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZ78

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	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7403828.27479
FMO2-HF: Nuclear repulsion	7244057.661264
FMO2-HF: Total energy	-159770.613526
FMO2-MP2: Total energy	-160238.795585

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.577	-19.93	7.866	-6.634	-5.88	-0.076

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.896

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	15	PRO	0	-0.021	-0.014	3.354	-3.964	-2.210	0.051	-0.901	-0.904	-0.002
36	A	48	GLU	-1	-0.812	-0.902	1.948	-118.878	-117.550	7.321	-4.835	-3.815	-0.068
39	A	51	LYS	1	0.885	0.953	4.206	48.599	48.717	-0.001	-0.017	-0.100	0.000
40	A	52	ARG	1	0.862	0.926	2.097	67.879	69.326	0.495	-0.881	-1.061	-0.006
4	A	16	SER	0	0.020	0.007	5.642	2.270	2.270	0.000	0.000	0.000	0.000
5	A	17	TYR	0	0.021	0.005	7.586	1.295	1.295	0.000	0.000	0.000	0.000
6	A	18	LEU	0	-0.048	-0.029	8.806	1.849	1.849	0.000	0.000	0.000	0.000
7	A	19	HIS	0	0.071	0.047	8.843	-2.590	-2.590	0.000	0.000	0.000	0.000
8	A	20	ALA	0	-0.030	-0.035	7.832	-0.486	-0.486	0.000	0.000	0.000	0.000
9	A	21	ASP	-1	-0.904	-0.955	9.461	-20.232	-20.232	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.904	-0.949	12.662	-16.678	-16.678	0.000	0.000	0.000	0.000
11	A	23	LEU	0	-0.046	-0.017	8.208	-0.981	-0.981	0.000	0.000	0.000	0.000
12	A	24	GLY	0	0.046	0.021	12.293	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	25	PRO	0	-0.012	-0.021	14.916	-0.526	-0.526	0.000	0.000	0.000	0.000
14	A	26	TRP	0	-0.001	-0.001	7.709	1.233	1.233	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.028	0.022	10.555	-2.089	-2.089	0.000	0.000	0.000	0.000
16	A	28	ASN	0	0.002	-0.012	11.633	-0.744	-0.744	0.000	0.000	0.000	0.000
17	A	29	TYR	0	-0.032	-0.028	9.968	0.993	0.993	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.017	-0.018	6.165	-1.222	-1.222	0.000	0.000	0.000	0.000
19	A	31	GLN	0	0.019	0.012	9.471	0.975	0.975	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.044	0.025	11.889	0.996	0.996	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.051	-0.023	8.374	0.423	0.423	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.875	-0.941	7.810	-36.403	-36.403	0.000	0.000	0.000	0.000
23	A	35	ARG	1	0.795	0.860	10.499	18.818	18.818	0.000	0.000	0.000	0.000
24	A	36	VAL	0	0.002	-0.001	12.997	1.376	1.376	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.005	-0.005	10.856	0.727	0.727	0.000	0.000	0.000	0.000
26	A	38	PRO	0	-0.010	-0.005	12.775	0.350	0.350	0.000	0.000	0.000	0.000
27	A	39	TYR	0	0.014	0.011	16.058	1.098	1.098	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.040	-0.016	12.358	0.658	0.658	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.038	0.025	16.478	0.511	0.511	0.000	0.000	0.000	0.000
30	A	42	SER	0	0.029	0.018	16.426	-1.177	-1.177	0.000	0.000	0.000	0.000
31	A	43	LEU	0	0.020	0.007	15.682	-0.959	-0.959	0.000	0.000	0.000	0.000
32	A	44	SER	0	0.019	-0.013	12.274	-1.721	-1.721	0.000	0.000	0.000	0.000
33	A	45	ARG	1	0.902	0.967	10.722	18.188	18.188	0.000	0.000	0.000	0.000
34	A	46	TRP	0	-0.010	-0.030	10.881	-2.386	-2.386	0.000	0.000	0.000	0.000
35	A	47	ILE	0	0.031	0.022	6.836	-1.571	-1.571	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.016	-0.015	6.140	0.865	0.865	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.020	0.013	9.028	1.879	1.879	0.000	0.000	0.000	0.000
41	A	53	PRO	0	0.009	0.009	8.001	2.427	2.427	0.000	0.000	0.000	0.000
42	A	54	LYS	1	0.919	0.977	11.543	17.547	17.547	0.000	0.000	0.000	0.000
43	A	55	ARG	1	0.900	0.934	13.871	15.726	15.726	0.000	0.000	0.000	0.000
44	A	56	ILE	0	0.016	0.009	12.313	0.081	0.081	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.010	0.014	16.443	0.106	0.106	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.007	-0.013	16.903	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	59	VAL	0	0.001	0.003	21.087	0.102	0.102	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.792	-0.876	24.763	-10.728	-10.728	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.025	-0.012	27.452	0.198	0.198	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.036	-0.007	30.261	0.163	0.163	0.000	0.000	0.000	0.000
51	A	63	ILE	0	-0.028	-0.027	33.239	0.137	0.137	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.902	-0.936	36.648	-7.422	-7.422	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.000	0.003	37.273	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.759	-0.858	40.732	-7.285	-7.285	0.000	0.000	0.000	0.000
55	A	67	ASN	0	-0.057	-0.031	41.412	0.116	0.116	0.000	0.000	0.000	0.000
56	A	68	GLY	0	0.053	0.035	44.116	0.083	0.083	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.042	-0.011	38.526	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	70	VAL	0	-0.013	-0.013	35.658	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.003	0.014	34.611	-0.162	-0.162	0.000	0.000	0.000	0.000
60	A	72	HIS	1	0.833	0.874	29.858	9.979	9.979	0.000	0.000	0.000	0.000
61	A	73	PHE	0	0.025	0.016	28.951	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.821	-0.890	22.573	-13.894	-13.894	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.029	0.013	25.473	0.127	0.127	0.000	0.000	0.000	0.000
64	A	76	TYR	0	-0.044	-0.052	18.647	-0.941	-0.941	0.000	0.000	0.000	0.000
65	A	77	ARG	1	0.776	0.852	21.249	14.019	14.019	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.012	0.002	15.058	-0.607	-0.607	0.000	0.000	0.000	0.000
67	A	79	GLN	0	-0.004	-0.018	17.353	0.205	0.205	0.000	0.000	0.000	0.000
68	A	80	HIS	0	-0.001	0.036	10.858	1.141	1.141	0.000	0.000	0.000	0.000
69	A	81	ASN	0	0.055	0.031	13.508	0.058	0.058	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.049	0.027	16.155	0.809	0.809	0.000	0.000	0.000	0.000
71	A	83	SER	0	-0.046	-0.042	16.715	0.442	0.442	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.853	0.912	19.364	14.136	14.136	0.000	0.000	0.000	0.000
73	A	85	GLY	0	0.028	0.040	22.461	0.643	0.643	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.015	0.007	22.933	-0.715	-0.715	0.000	0.000	0.000	0.000
75	A	87	GLY	0	-0.005	0.010	22.332	-0.218	-0.218	0.000	0.000	0.000	0.000
76	A	88	LYS	1	0.857	0.925	22.961	11.856	11.856	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.061	0.015	23.135	-0.565	-0.565	0.000	0.000	0.000	0.000
78	A	90	GLY	0	-0.012	0.001	24.641	0.138	0.138	0.000	0.000	0.000	0.000
79	A	91	VAL	0	-0.004	0.001	24.940	-0.653	-0.653	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.815	0.909	23.582	13.635	13.635	0.000	0.000	0.000	0.000
81	A	93	TYR	0	-0.009	-0.022	27.097	-0.297	-0.297	0.000	0.000	0.000	0.000
82	A	94	HIS	0	0.049	0.011	26.876	0.126	0.126	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.025	0.024	27.212	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.871	-0.949	24.279	-12.054	-12.054	0.000	0.000	0.000	0.000
85	A	97	VAL	0	-0.049	-0.009	22.388	-0.716	-0.716	0.000	0.000	0.000	0.000
86	A	98	THR	0	0.055	0.031	17.784	0.126	0.126	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.057	0.026	13.513	-0.230	-0.230	0.000	0.000	0.000	0.000
88	A	100	SER	0	0.026	0.012	13.677	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.795	-0.871	14.835	-14.784	-14.784	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.003	-0.002	17.800	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	103	MET	0	-0.005	0.009	10.029	0.014	0.014	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.015	0.033	14.367	-0.274	-0.274	0.000	0.000	0.000	0.000
93	A	105	LEU	0	0.006	-0.007	15.223	0.577	0.577	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.058	-0.032	15.913	0.380	0.380	0.000	0.000	0.000	0.000
95	A	107	ALA	0	0.021	0.006	13.456	0.356	0.356	0.000	0.000	0.000	0.000
96	A	108	TRP	0	0.021	-0.014	15.386	0.459	0.459	0.000	0.000	0.000	0.000
97	A	109	MET	0	-0.099	-0.025	18.064	1.085	1.085	0.000	0.000	0.000	0.000
98	A	110	SER	0	0.021	-0.025	15.729	0.953	0.953	0.000	0.000	0.000	0.000
99	A	111	VAL	0	-0.041	-0.006	15.785	0.545	0.545	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.887	0.921	18.377	14.277	14.277	0.000	0.000	0.000	0.000
101	A	113	ASN	0	-0.037	-0.030	21.727	0.931	0.931	0.000	0.000	0.000	0.000
102	A	114	ALA	0	-0.005	0.013	20.021	0.484	0.484	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.008	0.008	22.016	0.477	0.477	0.000	0.000	0.000	0.000
104	A	116	VAL	0	-0.001	-0.018	23.497	0.421	0.421	0.000	0.000	0.000	0.000
105	A	117	ASN	0	-0.044	-0.016	25.419	0.004	0.004	0.000	0.000	0.000	0.000
106	A	118	VAL	0	0.074	0.062	25.774	0.329	0.329	0.000	0.000	0.000	0.000
107	A	119	PRO	0	0.009	0.021	25.852	-0.661	-0.661	0.000	0.000	0.000	0.000
108	A	120	TYR	0	-0.011	-0.020	24.630	0.100	0.100	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.012	-0.002	20.635	-0.454	-0.454	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.005	0.001	18.743	0.713	0.713	0.000	0.000	0.000	0.000
111	A	123	ALA	0	-0.050	-0.032	18.660	-0.879	-0.879	0.000	0.000	0.000	0.000
112	A	124	LYS	1	0.812	0.905	20.228	14.189	14.189	0.000	0.000	0.000	0.000
113	A	125	GLY	0	0.025	0.010	21.252	-0.415	-0.415	0.000	0.000	0.000	0.000
114	A	126	GLY	0	-0.016	-0.007	23.308	0.084	0.084	0.000	0.000	0.000	0.000
115	A	127	ILE	0	0.005	0.006	25.134	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.888	0.965	23.223	13.250	13.250	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.003	-0.004	26.712	0.293	0.293	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.765	-0.854	30.477	-9.416	-9.416	0.000	0.000	0.000	0.000
119	A	131	PRO	0	-0.020	-0.029	32.374	0.258	0.258	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.831	0.890	34.658	9.307	9.307	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.879	0.946	34.956	8.984	8.984	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.019	0.014	35.205	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	SER	0	-0.004	-0.031	38.962	0.068	0.068	0.000	0.000	0.000	0.000
124	A	136	ARG	1	0.927	0.935	40.670	7.247	7.247	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.034	0.022	41.530	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.770	-0.869	38.585	-8.111	-8.111	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.024	0.006	34.825	-0.258	-0.258	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.842	-0.886	36.633	-7.959	-7.959	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.799	0.861	37.562	7.572	7.572	0.000	0.000	0.000	0.000
130	A	142	VAL	0	0.024	0.013	32.139	-0.199	-0.199	0.000	0.000	0.000	0.000
131	A	143	THR	0	-0.009	-0.006	33.184	-0.393	-0.393	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.714	0.843	33.492	7.783	7.783	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.879	0.935	32.319	9.434	9.434	0.000	0.000	0.000	0.000
134	A	146	TYR	0	0.020	-0.021	25.062	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	147	THR	0	-0.051	-0.040	29.565	-0.361	-0.361	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.028	-0.018	30.952	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.856	-0.904	28.154	-10.685	-10.685	0.000	0.000	0.000	0.000
138	A	150	ILE	0	-0.045	-0.035	25.161	-0.493	-0.493	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.032	0.016	26.916	-0.240	-0.240	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.013	-0.004	25.177	0.068	0.068	0.000	0.000	0.000	0.000
141	A	153	ILE	0	-0.088	-0.041	21.597	-0.392	-0.392	0.000	0.000	0.000	0.000
142	A	154	ILE	0	-0.031	0.000	24.944	-0.380	-0.380	0.000	0.000	0.000	0.000
143	A	155	GLY	0	0.071	0.014	27.346	0.336	0.336	0.000	0.000	0.000	0.000
144	A	156	PRO	0	-0.005	0.007	29.328	-0.368	-0.368	0.000	0.000	0.000	0.000
145	A	157	ASN	0	0.050	0.025	30.352	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	158	THR	0	-0.058	-0.032	25.177	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.762	-0.856	23.416	-14.405	-14.405	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.003	0.040	25.712	0.334	0.334	0.000	0.000	0.000	0.000
149	A	161	PRO	0	0.017	0.011	27.222	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.033	-0.005	28.327	0.308	0.308	0.000	0.000	0.000	0.000
151	A	163	PRO	0	-0.007	-0.002	29.355	-0.284	-0.284	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.810	-0.880	25.762	-13.015	-13.015	0.000	0.000	0.000	0.000
153	A	165	VAL	0	0.001	-0.003	27.560	0.443	0.443	0.000	0.000	0.000	0.000
154	A	166	ASN	0	-0.016	-0.020	29.622	0.074	0.074	0.000	0.000	0.000	0.000
155	A	167	THR	0	-0.026	-0.006	30.065	0.290	0.290	0.000	0.000	0.000	0.000
156	A	168	ASN	0	0.007	-0.016	33.002	0.196	0.196	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.828	-0.925	35.740	-7.977	-7.977	0.000	0.000	0.000	0.000
158	A	170	GLN	0	0.024	0.030	38.135	0.262	0.262	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.012	0.003	32.963	0.012	0.012	0.000	0.000	0.000	0.000
160	A	172	MET	0	-0.003	0.017	31.078	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	173	ALA	0	0.005	0.002	35.443	0.004	0.004	0.000	0.000	0.000	0.000
162	A	174	TRP	0	0.016	0.007	37.200	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	175	MET	0	-0.028	0.007	29.278	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	176	MET	0	-0.020	0.011	34.869	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.814	-0.880	36.817	-7.716	-7.716	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.013	-0.022	35.908	0.142	0.142	0.000	0.000	0.000	0.000
167	A	179	TYR	0	0.022	0.008	31.369	0.124	0.124	0.000	0.000	0.000	0.000
168	A	180	SER	0	-0.010	-0.028	35.627	0.051	0.051	0.000	0.000	0.000	0.000
169	A	181	MET	0	-0.013	-0.008	38.982	0.153	0.153	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.080	-0.041	35.355	-0.144	-0.144	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.005	-0.002	33.316	0.112	0.112	0.000	0.000	0.000	0.000
172	A	184	GLY	0	-0.006	0.014	38.059	0.124	0.124	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.045	-0.026	39.880	0.203	0.203	0.000	0.000	0.000	0.000
174	A	186	THR	0	-0.010	-0.012	40.290	-0.203	-0.203	0.000	0.000	0.000	0.000
175	A	187	ALA	0	0.033	0.024	36.470	0.006	0.006	0.000	0.000	0.000	0.000
176	A	188	THR	0	0.056	-0.003	36.807	-0.306	-0.306	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.047	0.024	35.667	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	190	VAL	0	-0.036	-0.013	31.579	-0.348	-0.348	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.021	-0.019	31.312	-0.397	-0.397	0.000	0.000	0.000	0.000
180	A	192	THR	0	-0.056	-0.024	31.577	0.128	0.128	0.000	0.000	0.000	0.000
181	A	193	GLY	0	-0.023	-0.038	33.236	-0.210	-0.210	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.827	0.913	35.229	8.798	8.798	0.000	0.000	0.000	0.000
183	A	195	PRO	0	0.057	0.037	38.147	0.029	0.029	0.000	0.000	0.000	0.000
184	A	196	ILE	0	0.021	0.000	41.630	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.021	-0.009	44.138	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.019	-0.009	41.069	0.045	0.045	0.000	0.000	0.000	0.000
187	A	199	GLY	0	0.025	0.013	41.343	-0.181	-0.181	0.000	0.000	0.000	0.000
188	A	200	GLY	0	-0.029	0.005	39.483	-0.181	-0.181	0.000	0.000	0.000	0.000
189	A	201	SER	0	0.009	-0.012	39.270	0.185	0.185	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.049	0.017	39.981	-0.198	-0.198	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.041	0.032	40.159	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	204	ARG	1	0.908	0.941	31.055	9.673	9.673	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.903	0.969	35.614	7.928	7.928	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.827	-0.915	36.596	-7.866	-7.866	0.000	0.000	0.000	0.000
195	A	207	ALA	0	-0.001	0.004	34.383	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	208	THR	0	-0.049	-0.031	29.890	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	209	GLY	0	0.040	0.024	32.571	-0.176	-0.176	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.879	0.925	34.987	7.845	7.845	0.000	0.000	0.000	0.000
199	A	211	GLY	0	-0.013	-0.013	32.485	0.067	0.067	0.000	0.000	0.000	0.000
200	A	212	VAL	0	0.015	0.000	30.552	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.036	0.023	32.843	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	214	VAL	0	0.019	0.021	35.260	0.103	0.103	0.000	0.000	0.000	0.000
203	A	215	VAL	0	-0.019	-0.017	30.254	0.036	0.036	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.017	0.012	33.443	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	217	CYS	0	-0.015	-0.002	34.978	0.198	0.198	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.891	-0.935	34.655	-8.148	-8.148	0.000	0.000	0.000	0.000
207	A	219	ALA	0	-0.013	-0.016	32.851	0.033	0.033	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.004	0.004	34.750	0.037	0.037	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.876	0.927	38.208	8.061	8.061	0.000	0.000	0.000	0.000
210	A	222	LYS	1	0.856	0.941	34.310	9.129	9.129	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.804	0.906	33.868	9.116	9.116	0.000	0.000	0.000	0.000
212	A	224	GLY	0	0.009	0.017	37.704	0.092	0.092	0.000	0.000	0.000	0.000
213	A	225	VAL	0	-0.096	-0.053	38.820	0.119	0.119	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.874	-0.937	41.639	-6.959	-6.959	0.000	0.000	0.000	0.000
215	A	227	ILE	0	-0.049	-0.039	40.263	-0.163	-0.163	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.852	-0.926	43.928	-6.465	-6.465	0.000	0.000	0.000	0.000
217	A	229	GLY	0	-0.006	-0.001	47.392	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	ALA	0	-0.057	-0.017	42.112	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.724	0.823	42.210	7.415	7.415	0.000	0.000	0.000	0.000
220	A	232	ILE	0	0.031	0.005	37.822	-0.244	-0.244	0.000	0.000	0.000	0.000
221	A	233	ALA	0	0.020	0.019	36.822	0.164	0.164	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.027	-0.017	34.966	-0.276	-0.276	0.000	0.000	0.000	0.000
223	A	235	GLN	0	-0.035	-0.027	30.007	-0.146	-0.146	0.000	0.000	0.000	0.000
224	A	236	GLY	0	-0.013	-0.016	32.521	-0.308	-0.308	0.000	0.000	0.000	0.000
225	A	237	PHE	0	0.060	0.011	34.026	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	238	GLY	0	0.038	0.026	35.206	0.174	0.174	0.000	0.000	0.000	0.000
227	A	239	ASN	0	-0.062	-0.057	33.967	0.280	0.280	0.000	0.000	0.000	0.000
228	A	240	VAL	0	-0.026	0.001	30.235	0.046	0.046	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.090	0.029	33.613	0.161	0.161	0.000	0.000	0.000	0.000
230	A	242	GLY	0	0.047	0.032	35.150	0.180	0.180	0.000	0.000	0.000	0.000
231	A	243	ILE	0	-0.034	-0.015	37.225	0.208	0.208	0.000	0.000	0.000	0.000
232	A	244	ALA	0	0.002	-0.003	35.344	0.130	0.130	0.000	0.000	0.000	0.000
233	A	245	ALA	0	-0.008	-0.002	37.495	0.145	0.145	0.000	0.000	0.000	0.000
234	A	246	LYS	1	0.842	0.924	40.055	7.430	7.430	0.000	0.000	0.000	0.000
235	A	247	LEU	0	-0.016	-0.006	38.763	0.123	0.123	0.000	0.000	0.000	0.000
236	A	248	PHE	0	0.006	-0.011	36.408	0.035	0.035	0.000	0.000	0.000	0.000
237	A	249	GLN	0	0.042	0.048	42.008	0.066	0.066	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.873	-0.937	45.160	-6.934	-6.934	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.050	-0.020	43.845	0.099	0.099	0.000	0.000	0.000	0.000
240	A	252	GLY	0	0.062	0.036	45.943	0.004	0.004	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.041	-0.003	42.915	0.021	0.021	0.000	0.000	0.000	0.000
242	A	254	LYS	1	0.859	0.927	44.868	6.738	6.738	0.000	0.000	0.000	0.000
243	A	255	VAL	0	0.019	0.000	40.594	-0.174	-0.174	0.000	0.000	0.000	0.000
244	A	256	ILE	0	0.009	0.013	42.039	0.115	0.115	0.000	0.000	0.000	0.000
245	A	257	ALA	0	0.000	0.013	39.782	0.090	0.090	0.000	0.000	0.000	0.000
246	A	258	VAL	0	-0.012	-0.003	38.288	-0.196	-0.196	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.010	0.028	33.240	-0.208	-0.208	0.000	0.000	0.000	0.000
248	A	260	ASP	-1	-0.790	-0.887	34.791	-8.652	-8.652	0.000	0.000	0.000	0.000
249	A	261	HIS	0	-0.043	-0.026	33.914	0.018	0.018	0.000	0.000	0.000	0.000
250	A	262	THR	0	-0.061	-0.036	35.113	0.103	0.103	0.000	0.000	0.000	0.000
251	A	263	GLY	0	0.020	0.015	37.912	0.194	0.194	0.000	0.000	0.000	0.000
252	A	264	THR	0	0.003	-0.018	37.988	-0.304	-0.304	0.000	0.000	0.000	0.000
253	A	265	ILE	0	0.002	0.020	39.929	0.176	0.176	0.000	0.000	0.000	0.000
254	A	266	HIS	0	-0.019	-0.037	42.192	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	267	GLN	0	0.038	0.008	44.586	0.190	0.190	0.000	0.000	0.000	0.000
256	A	268	PRO	0	0.046	0.030	46.825	-0.085	-0.085	0.000	0.000	0.000	0.000
257	A	269	ALA	0	-0.015	-0.008	48.142	0.006	0.006	0.000	0.000	0.000	0.000
258	A	270	GLY	0	-0.017	-0.004	46.132	0.000	0.000	0.000	0.000	0.000	0.000
259	A	271	VAL	0	-0.010	-0.014	43.928	0.146	0.146	0.000	0.000	0.000	0.000
260	A	272	ASP	-1	-0.817	-0.886	47.040	-6.414	-6.414	0.000	0.000	0.000	0.000
261	A	273	THR	0	0.013	-0.037	43.369	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	274	ALA	0	0.006	0.015	45.112	-0.121	-0.121	0.000	0.000	0.000	0.000
263	A	275	LYS	1	0.908	0.928	47.559	6.064	6.064	0.000	0.000	0.000	0.000
264	A	276	LEU	0	-0.006	0.015	42.224	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.043	-0.023	41.025	-0.134	-0.134	0.000	0.000	0.000	0.000
266	A	278	ASP	-1	-0.845	-0.898	44.146	-6.579	-6.579	0.000	0.000	0.000	0.000
267	A	279	HIS	0	0.010	-0.010	45.322	0.114	0.114	0.000	0.000	0.000	0.000
268	A	280	VAL	0	-0.037	0.003	39.912	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	281	GLY	0	-0.043	-0.023	42.855	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	282	ARG	1	0.786	0.885	44.239	6.561	6.561	0.000	0.000	0.000	0.000
271	A	283	THR	0	-0.058	-0.037	45.014	0.028	0.028	0.000	0.000	0.000	0.000
272	A	284	GLY	0	-0.007	0.003	41.053	-0.073	-0.073	0.000	0.000	0.000	0.000
273	A	285	GLY	0	-0.050	-0.046	39.465	-0.311	-0.311	0.000	0.000	0.000	0.000
274	A	286	VAL	0	-0.001	-0.016	39.927	0.211	0.211	0.000	0.000	0.000	0.000
275	A	287	ALA	0	-0.008	0.006	42.220	0.174	0.174	0.000	0.000	0.000	0.000
276	A	288	GLY	0	0.027	0.012	43.865	0.072	0.072	0.000	0.000	0.000	0.000
277	A	289	PHE	0	-0.022	-0.003	46.106	0.119	0.119	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.889	-0.954	47.946	-6.184	-6.184	0.000	0.000	0.000	0.000
279	A	291	GLY	0	-0.047	-0.010	50.008	0.115	0.115	0.000	0.000	0.000	0.000
280	A	292	ALA	0	-0.088	-0.052	46.554	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.858	-0.909	47.988	-6.251	-6.251	0.000	0.000	0.000	0.000
282	A	294	PRO	0	-0.012	-0.017	45.006	-0.220	-0.220	0.000	0.000	0.000	0.000
283	A	295	MET	0	-0.025	-0.007	41.227	0.029	0.029	0.000	0.000	0.000	0.000
284	A	296	PRO	0	0.034	0.020	40.039	-0.158	-0.158	0.000	0.000	0.000	0.000
285	A	297	ASN	0	0.025	0.010	35.008	0.044	0.044	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.955	-0.980	34.326	-8.786	-8.786	0.000	0.000	0.000	0.000
287	A	299	GLU	-1	-0.818	-0.921	35.346	-7.740	-7.740	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.036	0.035	33.326	0.033	0.033	0.000	0.000	0.000	0.000
289	A	301	TRP	0	-0.040	-0.032	29.925	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	302	THR	0	-0.077	-0.064	34.419	-0.093	-0.093	0.000	0.000	0.000	0.000
291	A	303	VAL	0	-0.008	0.009	37.223	0.182	0.182	0.000	0.000	0.000	0.000
292	A	304	GLU	-1	-0.855	-0.912	38.517	-7.652	-7.652	0.000	0.000	0.000	0.000
293	A	305	THR	0	-0.037	-0.016	37.382	0.068	0.068	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.755	-0.834	39.068	-7.596	-7.596	0.000	0.000	0.000	0.000
295	A	307	ILE	0	-0.012	-0.015	34.730	-0.235	-0.235	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.022	0.024	31.676	0.113	0.113	0.000	0.000	0.000	0.000
297	A	309	ILE	0	0.001	-0.010	31.922	-0.348	-0.348	0.000	0.000	0.000	0.000
298	A	310	PRO	0	0.016	0.018	27.885	0.117	0.117	0.000	0.000	0.000	0.000
299	A	311	ALA	0	-0.014	-0.026	28.730	-0.397	-0.397	0.000	0.000	0.000	0.000
300	A	312	ALA	0	0.020	0.017	29.408	0.186	0.186	0.000	0.000	0.000	0.000
301	A	313	LEU	0	-0.060	-0.024	25.397	-0.245	-0.245	0.000	0.000	0.000	0.000
302	A	314	GLU	0	0.004	-0.037	20.143	0.319	0.319	0.000	0.000	0.000	0.000
303	A	315	ASN	0	-0.073	-0.045	20.160	-0.179	-0.179	0.000	0.000	0.000	0.000
304	A	316	GLN	0	-0.015	0.011	22.202	0.740	0.740	0.000	0.000	0.000	0.000
305	A	317	ILE	0	0.001	0.018	24.903	0.454	0.454	0.000	0.000	0.000	0.000
306	A	318	THR	0	0.011	-0.014	22.692	-0.670	-0.670	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.881	-0.955	20.285	-13.859	-13.859	0.000	0.000	0.000	0.000
308	A	320	LYS	1	0.932	0.969	24.421	11.684	11.684	0.000	0.000	0.000	0.000
309	A	321	ASN	0	-0.020	-0.025	27.242	0.097	0.097	0.000	0.000	0.000	0.000
310	A	322	ALA	0	0.054	0.035	26.151	0.329	0.329	0.000	0.000	0.000	0.000
311	A	323	SER	0	0.015	0.007	28.244	0.282	0.282	0.000	0.000	0.000	0.000
312	A	324	LYS	1	0.880	0.951	30.671	9.741	9.741	0.000	0.000	0.000	0.000
313	A	325	ILE	0	0.029	0.032	29.578	0.280	0.280	0.000	0.000	0.000	0.000
314	A	326	ARG	1	0.852	0.926	33.365	8.892	8.892	0.000	0.000	0.000	0.000
315	A	327	THR	0	0.045	0.013	33.078	0.119	0.119	0.000	0.000	0.000	0.000
316	A	328	LYS	1	0.886	0.943	35.144	7.691	7.691	0.000	0.000	0.000	0.000
317	A	329	ILE	0	0.006	0.007	32.516	-0.207	-0.207	0.000	0.000	0.000	0.000
318	A	330	ILE	0	0.024	0.022	27.875	0.096	0.096	0.000	0.000	0.000	0.000
319	A	331	VAL	0	-0.002	-0.007	29.621	-0.215	-0.215	0.000	0.000	0.000	0.000
320	A	332	GLU	-1	-0.727	-0.817	23.698	-13.333	-13.333	0.000	0.000	0.000	0.000
321	A	333	GLY	0	0.039	0.007	27.342	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	334	ALA	0	-0.044	-0.015	25.704	-0.100	-0.100	0.000	0.000	0.000	0.000
323	A	335	ASN	0	-0.036	-0.033	21.051	-0.346	-0.346	0.000	0.000	0.000	0.000
324	A	336	GLY	0	0.061	0.021	19.688	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	337	PRO	0	-0.047	-0.008	20.522	-0.252	-0.252	0.000	0.000	0.000	0.000
326	A	338	THR	0	0.011	-0.005	22.723	0.413	0.413	0.000	0.000	0.000	0.000
327	A	339	THR	0	0.018	0.010	18.619	-0.592	-0.592	0.000	0.000	0.000	0.000
328	A	340	THR	0	0.011	-0.001	15.401	0.729	0.729	0.000	0.000	0.000	0.000
329	A	341	ALA	0	0.058	0.035	18.473	0.401	0.401	0.000	0.000	0.000	0.000
330	A	342	ALA	0	-0.018	-0.002	20.211	0.737	0.737	0.000	0.000	0.000	0.000
331	A	343	ASP	-1	-0.779	-0.878	20.390	-14.143	-14.143	0.000	0.000	0.000	0.000
332	A	344	ASP	-1	-0.814	-0.859	20.311	-14.730	-14.730	0.000	0.000	0.000	0.000
333	A	345	ILE	0	-0.010	-0.006	23.612	0.582	0.582	0.000	0.000	0.000	0.000
334	A	346	LEU	0	-0.025	-0.015	25.708	0.518	0.518	0.000	0.000	0.000	0.000
335	A	347	SER	0	-0.032	-0.008	25.902	0.569	0.569	0.000	0.000	0.000	0.000
336	A	348	ALA	0	-0.007	-0.002	27.741	0.373	0.373	0.000	0.000	0.000	0.000
337	A	349	ASN	0	-0.039	-0.012	29.563	0.462	0.462	0.000	0.000	0.000	0.000
338	A	350	GLY	0	0.022	0.022	31.435	0.304	0.304	0.000	0.000	0.000	0.000
339	A	351	VAL	0	-0.053	-0.029	30.179	0.235	0.235	0.000	0.000	0.000	0.000
340	A	352	LEU	0	-0.039	-0.013	29.669	-0.370	-0.370	0.000	0.000	0.000	0.000
341	A	353	VAL	0	0.023	0.014	24.853	0.169	0.169	0.000	0.000	0.000	0.000
342	A	354	ILE	0	-0.012	-0.015	26.854	-0.265	-0.265	0.000	0.000	0.000	0.000
343	A	355	PRO	0	-0.017	0.000	22.567	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	356	ASP	-1	-0.719	-0.864	20.936	-14.770	-14.770	0.000	0.000	0.000	0.000
345	A	357	VAL	0	-0.142	-0.076	18.910	0.255	0.255	0.000	0.000	0.000	0.000
346	A	358	ILE	0	0.004	-0.012	22.387	0.031	0.031	0.000	0.000	0.000	0.000
347	A	359	ALA	0	0.015	0.008	25.902	0.378	0.378	0.000	0.000	0.000	0.000
348	A	360	ASN	0	0.040	0.040	24.463	0.230	0.230	0.000	0.000	0.000	0.000
349	A	361	ALA	0	0.015	0.003	26.026	0.068	0.068	0.000	0.000	0.000	0.000
350	A	362	GLY	0	0.107	0.038	27.624	0.132	0.132	0.000	0.000	0.000	0.000
351	A	363	GLY	0	-0.009	-0.003	30.277	0.230	0.230	0.000	0.000	0.000	0.000
352	A	364	VAL	0	-0.036	-0.008	25.838	0.205	0.205	0.000	0.000	0.000	0.000
353	A	365	THR	0	0.000	-0.005	28.896	0.124	0.124	0.000	0.000	0.000	0.000
354	A	366	VAL	0	0.013	0.001	31.285	0.173	0.173	0.000	0.000	0.000	0.000
355	A	367	SER	0	-0.063	-0.036	30.366	0.186	0.186	0.000	0.000	0.000	0.000
356	A	368	TYR	0	0.027	0.024	30.792	0.053	0.053	0.000	0.000	0.000	0.000
357	A	369	PHE	0	-0.004	-0.005	32.550	0.172	0.172	0.000	0.000	0.000	0.000
358	A	370	GLU	-1	-0.755	-0.845	35.410	-8.763	-8.763	0.000	0.000	0.000	0.000
359	A	371	TRP	0	-0.081	-0.041	31.917	0.101	0.101	0.000	0.000	0.000	0.000
360	A	372	VAL	0	-0.045	-0.017	34.917	0.085	0.085	0.000	0.000	0.000	0.000
361	A	373	GLN	0	-0.047	-0.027	34.823	0.134	0.134	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.865	-0.923	35.786	-8.875	-8.875	0.000	0.000	0.000	0.000
363	A	375	PHE	0	0.025	-0.002	37.128	0.171	0.171	0.000	0.000	0.000	0.000
364	A	376	SER	0	-0.018	-0.036	38.942	0.071	0.071	0.000	0.000	0.000	0.000
365	A	377	SER	0	0.028	0.026	41.308	0.064	0.064	0.000	0.000	0.000	0.000
366	A	378	PHE	0	0.009	-0.005	41.089	0.092	0.092	0.000	0.000	0.000	0.000
367	A	379	PHE	0	-0.011	-0.005	46.432	0.105	0.105	0.000	0.000	0.000	0.000
368	A	380	TRP	0	-0.003	0.002	44.942	0.054	0.054	0.000	0.000	0.000	0.000
369	A	381	THR	0	0.062	0.032	48.140	-0.058	-0.058	0.000	0.000	0.000	0.000
370	A	382	GLU	0	0.055	0.007	42.790	-0.183	-0.183	0.000	0.000	0.000	0.000
371	A	383	ASP	-1	-0.878	-0.932	43.557	-6.981	-6.981	0.000	0.000	0.000	0.000
372	A	384	GLU	-1	-0.871	-0.934	44.282	-7.201	-7.201	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.057	-0.022	39.284	-0.203	-0.203	0.000	0.000	0.000	0.000
374	A	386	ASN	0	-0.036	-0.023	39.497	-0.426	-0.426	0.000	0.000	0.000	0.000
375	A	387	HIS	0	0.057	0.027	39.880	-0.193	-0.193	0.000	0.000	0.000	0.000
376	A	388	ARG	1	0.819	0.919	38.670	7.686	7.686	0.000	0.000	0.000	0.000
377	A	389	LEU	0	-0.016	0.003	33.749	-0.266	-0.266	0.000	0.000	0.000	0.000
378	A	390	GLU	-1	-0.863	-0.950	35.611	-7.996	-7.996	0.000	0.000	0.000	0.000
379	A	391	ARG	1	0.818	0.905	37.296	8.032	8.032	0.000	0.000	0.000	0.000
380	A	392	VAL	0	0.013	0.005	32.815	-0.147	-0.147	0.000	0.000	0.000	0.000
381	A	393	MET	0	-0.054	-0.006	30.137	-0.373	-0.373	0.000	0.000	0.000	0.000
382	A	394	ARG	1	0.971	0.994	32.446	7.868	7.868	0.000	0.000	0.000	0.000
383	A	395	GLU	-1	-0.855	-0.911	34.025	-8.700	-8.700	0.000	0.000	0.000	0.000
384	A	396	ALA	0	-0.005	-0.004	28.555	-0.198	-0.198	0.000	0.000	0.000	0.000
385	A	397	PHE	0	-0.003	-0.003	29.150	-0.357	-0.357	0.000	0.000	0.000	0.000
386	A	398	ALA	0	0.009	0.002	30.453	-0.151	-0.151	0.000	0.000	0.000	0.000
387	A	399	GLY	0	0.005	0.005	29.834	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	400	VAL	0	-0.014	-0.019	24.960	-0.287	-0.287	0.000	0.000	0.000	0.000
389	A	401	TRP	0	-0.026	-0.025	27.130	-0.282	-0.282	0.000	0.000	0.000	0.000
390	A	402	ALA	0	0.010	0.012	29.747	0.003	0.003	0.000	0.000	0.000	0.000
391	A	403	VAL	0	0.005	0.006	23.700	-0.112	-0.112	0.000	0.000	0.000	0.000
392	A	404	ALA	0	-0.001	-0.007	25.742	-0.353	-0.353	0.000	0.000	0.000	0.000
393	A	405	GLU	-1	-0.839	-0.919	26.748	-9.497	-9.497	0.000	0.000	0.000	0.000
394	A	406	GLU	-1	-0.926	-0.955	27.105	-11.381	-11.381	0.000	0.000	0.000	0.000
395	A	407	HIS	0	-0.095	-0.065	23.093	-0.295	-0.295	0.000	0.000	0.000	0.000
396	A	408	LYS	1	0.818	0.915	25.142	10.330	10.330	0.000	0.000	0.000	0.000
397	A	409	VAL	0	-0.016	0.012	21.551	-0.282	-0.282	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.061	0.030	21.927	0.269	0.269	0.000	0.000	0.000	0.000
399	A	411	VAL	0	0.088	0.026	23.325	-0.441	-0.441	0.000	0.000	0.000	0.000
400	A	412	ARG	1	0.716	0.801	18.817	14.469	14.469	0.000	0.000	0.000	0.000
401	A	413	THR	0	0.012	0.001	18.247	-0.909	-0.909	0.000	0.000	0.000	0.000
402	A	414	ALA	0	0.037	0.025	19.777	-0.525	-0.525	0.000	0.000	0.000	0.000
403	A	415	ALA	0	0.010	0.006	21.703	-0.041	-0.041	0.000	0.000	0.000	0.000
404	A	416	PHE	0	0.019	-0.003	13.889	-0.274	-0.274	0.000	0.000	0.000	0.000
405	A	417	ILE	0	0.015	0.014	17.815	-0.678	-0.678	0.000	0.000	0.000	0.000
406	A	418	VAL	0	-0.023	-0.011	19.485	-0.109	-0.109	0.000	0.000	0.000	0.000
407	A	419	ALA	0	-0.010	0.003	18.587	0.028	0.028	0.000	0.000	0.000	0.000
408	A	420	CYS	0	-0.025	-0.023	14.727	-0.668	-0.668	0.000	0.000	0.000	0.000
409	A	421	LYS	1	0.976	1.001	16.585	13.779	13.779	0.000	0.000	0.000	0.000
410	A	422	ARG	1	0.872	0.935	19.011	12.773	12.773	0.000	0.000	0.000	0.000
411	A	423	ILE	0	-0.032	-0.022	15.099	0.088	0.088	0.000	0.000	0.000	0.000
412	A	424	LEU	0	-0.019	-0.017	12.179	-0.360	-0.360	0.000	0.000	0.000	0.000
413	A	425	MET	0	0.036	0.037	16.143	-0.047	-0.047	0.000	0.000	0.000	0.000
414	A	426	ALA	0	-0.011	-0.004	19.526	0.388	0.388	0.000	0.000	0.000	0.000
415	A	427	ARG	1	0.865	0.926	11.717	23.332	23.332	0.000	0.000	0.000	0.000
416	A	428	GLU	-1	-0.902	-0.937	17.127	-17.134	-17.134	0.000	0.000	0.000	0.000
417	A	429	MET	0	0.002	-0.008	18.571	0.284	0.284	0.000	0.000	0.000	0.000
418	A	430	ARG	1	0.833	0.926	19.524	15.493	15.493	0.000	0.000	0.000	0.000
419	A	431	GLY	0	0.023	0.032	17.903	0.281	0.281	0.000	0.000	0.000	0.000
420	A	432	LEU	0	-0.122	-0.076	13.017	-1.295	-1.295	0.000	0.000	0.000	0.000
421	A	433	TYR	0	0.028	0.007	17.333	0.955	0.955	0.000	0.000	0.000	0.000
422	A	434	PRO	-1	-0.938	-0.950	17.865	-17.471	-17.471	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)