FMO DATABASE

FMODB ID: P3K3L

Calculation Name: 1MV8-D-Xray41

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

ligand 3-letter code: NAD

PDB ID: 1MV8

Chain ID: D

ChEMBL ID:

UniProt ID: P11759

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	467
LigandCharge	GDX=-3,NAD=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7370273.289309
FMO2-HF: Nuclear repulsion	7188058.364045
FMO2-HF: Total energy	-182214.925264
FMO2-MP2: Total energy	-182732.763904

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-18.009	-19.378	23.593	-7.225	-14.997	0.004

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.018

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	D	3	ILE	0	0.010	0.003	2.474	-1.570	1.043	0.768	-1.064	-2.316	0.000
4	D	4	SER	0	0.029	0.030	5.042	0.080	0.137	-0.001	-0.006	-0.050	0.000
5	D	5	ILE	0	-0.025	-0.003	8.732	0.233	0.233	0.000	0.000	0.000	0.000
6	D	6	PHE	0	0.022	0.013	11.177	-0.075	-0.075	0.000	0.000	0.000	0.000
7	D	7	GLY	0	0.018	0.008	14.634	0.062	0.062	0.000	0.000	0.000	0.000
8	D	8	LEU	0	-0.038	-0.018	14.039	0.059	0.059	0.000	0.000	0.000	0.000
9	D	9	GLY	0	-0.021	-0.026	17.363	-0.021	-0.021	0.000	0.000	0.000	0.000
10	D	10	TYR	0	0.067	0.018	18.852	0.016	0.016	0.000	0.000	0.000	0.000
11	D	11	VAL	0	0.059	0.044	15.531	0.026	0.026	0.000	0.000	0.000	0.000
12	D	12	GLY	0	0.030	0.003	14.316	0.070	0.070	0.000	0.000	0.000	0.000
13	D	13	ALA	0	-0.007	-0.001	13.786	0.034	0.034	0.000	0.000	0.000	0.000
14	D	14	VAL	0	0.043	0.021	14.854	0.018	0.018	0.000	0.000	0.000	0.000
15	D	15	CYS	0	-0.022	-0.012	10.816	0.100	0.100	0.000	0.000	0.000	0.000
16	D	16	ALA	0	0.025	0.008	10.240	0.189	0.189	0.000	0.000	0.000	0.000
17	D	17	GLY	0	0.016	0.013	10.608	0.014	0.014	0.000	0.000	0.000	0.000
18	D	18	CYS	0	-0.032	-0.016	11.723	-0.019	-0.019	0.000	0.000	0.000	0.000
19	D	19	LEU	0	0.016	0.014	5.322	0.110	0.110	0.000	0.000	0.000	0.000
20	D	20	SER	0	-0.002	-0.002	7.157	0.271	0.271	0.000	0.000	0.000	0.000
21	D	21	ALA	0	-0.021	-0.016	8.474	-0.151	-0.151	0.000	0.000	0.000	0.000
22	D	22	ARG	1	0.769	0.855	7.877	-1.496	-1.496	0.000	0.000	0.000	0.000
23	D	23	GLY	0	-0.025	-0.006	6.040	0.288	0.288	0.000	0.000	0.000	0.000
24	D	24	HIS	0	-0.041	-0.037	1.912	-11.618	-17.983	16.308	-4.548	-5.394	0.007
25	D	25	GLU	-1	-0.934	-0.966	3.172	-3.121	-2.502	0.007	-0.130	-0.496	0.000
26	D	26	VAL	0	-0.024	-0.027	5.244	-0.169	-0.250	-0.001	-0.015	0.098	0.000
27	D	27	ILE	0	-0.003	-0.004	7.975	0.086	0.086	0.000	0.000	0.000	0.000
28	D	28	GLY	0	-0.001	-0.014	10.808	0.097	0.097	0.000	0.000	0.000	0.000
29	D	29	VAL	0	0.018	-0.004	13.069	-0.058	-0.058	0.000	0.000	0.000	0.000
30	D	30	ASP	-1	-0.829	-0.923	15.570	0.098	0.098	0.000	0.000	0.000	0.000
31	D	31	VAL	0	0.060	0.025	19.074	-0.030	-0.030	0.000	0.000	0.000	0.000
32	D	32	SER	0	-0.081	-0.030	22.473	-0.004	-0.004	0.000	0.000	0.000	0.000
33	D	33	SER	0	0.093	0.025	22.840	0.002	0.002	0.000	0.000	0.000	0.000
34	D	34	THR	0	0.015	0.013	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
35	D	35	LYS	1	0.964	0.982	20.939	-0.073	-0.073	0.000	0.000	0.000	0.000
36	D	36	ILE	0	-0.002	0.012	18.983	0.006	0.006	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.919	-0.957	20.509	-0.105	-0.105	0.000	0.000	0.000	0.000
38	D	38	LEU	0	-0.051	-0.023	22.679	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	39	ILE	0	0.051	0.022	16.252	0.003	0.003	0.000	0.000	0.000	0.000
40	D	40	ASN	0	-0.011	-0.015	17.493	-0.028	-0.028	0.000	0.000	0.000	0.000
41	D	41	GLN	0	-0.058	-0.018	19.245	-0.007	-0.007	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.016	-0.004	18.833	0.007	0.007	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.820	0.899	19.832	-0.013	-0.013	0.000	0.000	0.000	0.000
44	D	44	SER	0	-0.016	-0.041	21.131	0.008	0.008	0.000	0.000	0.000	0.000
45	D	45	PRO	0	-0.033	-0.021	20.584	-0.012	-0.012	0.000	0.000	0.000	0.000
46	D	46	ILE	0	-0.030	0.006	20.698	-0.006	-0.006	0.000	0.000	0.000	0.000
47	D	47	VAL	0	0.008	0.019	24.336	0.001	0.001	0.000	0.000	0.000	0.000
48	D	48	GLU	-1	-0.749	-0.887	20.631	0.287	0.287	0.000	0.000	0.000	0.000
49	D	49	PRO	0	-0.026	-0.005	22.838	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	50	GLY	0	0.027	0.011	21.424	0.028	0.028	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.031	0.016	16.747	0.013	0.013	0.000	0.000	0.000	0.000
52	D	52	GLU	-1	-0.807	-0.898	18.750	0.061	0.061	0.000	0.000	0.000	0.000
53	D	53	ALA	0	-0.002	0.006	19.700	-0.022	-0.022	0.000	0.000	0.000	0.000
54	D	54	LEU	0	0.013	0.016	14.594	-0.025	-0.025	0.000	0.000	0.000	0.000
55	D	55	LEU	0	0.028	0.009	14.891	-0.021	-0.021	0.000	0.000	0.000	0.000
56	D	56	GLN	0	-0.028	-0.022	16.134	-0.050	-0.050	0.000	0.000	0.000	0.000
57	D	57	GLN	0	-0.021	-0.013	14.525	-0.015	-0.015	0.000	0.000	0.000	0.000
58	D	58	GLY	0	0.056	0.039	11.890	-0.048	-0.048	0.000	0.000	0.000	0.000
59	D	59	ARG	1	0.814	0.890	12.566	0.124	0.124	0.000	0.000	0.000	0.000
60	D	60	GLN	0	-0.050	-0.020	15.231	-0.068	-0.068	0.000	0.000	0.000	0.000
61	D	61	THR	0	-0.086	-0.060	11.312	-0.045	-0.045	0.000	0.000	0.000	0.000
62	D	62	GLY	0	-0.003	0.012	11.833	-0.092	-0.092	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.857	0.948	6.359	-0.028	-0.028	0.000	0.000	0.000	0.000
64	D	64	LEU	0	0.015	0.034	8.494	-0.035	-0.035	0.000	0.000	0.000	0.000
65	D	65	SER	0	-0.044	-0.009	11.215	0.017	0.017	0.000	0.000	0.000	0.000
66	D	66	GLY	0	0.041	0.031	13.628	0.020	0.020	0.000	0.000	0.000	0.000
67	D	67	THR	0	0.011	-0.004	15.315	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	68	THR	0	0.033	0.014	17.747	0.019	0.019	0.000	0.000	0.000	0.000
69	D	69	ASP	-1	-0.912	-0.960	17.975	-0.333	-0.333	0.000	0.000	0.000	0.000
70	D	70	PHE	0	0.067	0.020	15.875	-0.062	-0.062	0.000	0.000	0.000	0.000
71	D	71	LYS	1	0.926	0.985	15.179	0.334	0.334	0.000	0.000	0.000	0.000
72	D	72	LYS	1	0.907	0.951	15.051	0.597	0.597	0.000	0.000	0.000	0.000
73	D	73	ALA	0	0.032	0.021	12.014	-0.107	-0.107	0.000	0.000	0.000	0.000
74	D	74	VAL	0	-0.006	0.017	10.580	-0.168	-0.168	0.000	0.000	0.000	0.000
75	D	75	LEU	0	-0.038	-0.035	10.672	-0.113	-0.113	0.000	0.000	0.000	0.000
76	D	76	ASP	-1	-0.897	-0.940	10.535	-0.958	-0.958	0.000	0.000	0.000	0.000
77	D	77	SER	0	-0.054	-0.036	6.396	-0.291	-0.291	0.000	0.000	0.000	0.000
78	D	78	ASP	-1	-0.839	-0.929	3.271	-3.133	-2.720	0.021	-0.061	-0.373	0.000
79	D	79	VAL	0	-0.017	-0.002	2.766	-0.596	0.349	0.251	-0.183	-1.013	0.000
80	D	80	SER	0	-0.003	-0.007	4.862	0.094	0.101	-0.001	-0.002	-0.003	0.000
81	D	81	PHE	0	0.005	0.002	6.049	-0.042	-0.042	0.000	0.000	0.000	0.000
82	D	82	ILE	0	-0.013	-0.010	9.708	-0.111	-0.111	0.000	0.000	0.000	0.000
83	D	83	CYS	0	-0.027	-0.013	13.393	0.103	0.103	0.000	0.000	0.000	0.000
84	D	84	VAL	0	0.006	0.017	15.781	-0.022	-0.022	0.000	0.000	0.000	0.000
85	D	85	GLY	0	0.000	0.006	18.947	0.026	0.026	0.000	0.000	0.000	0.000
86	D	86	THR	0	-0.021	-0.028	21.219	-0.012	-0.012	0.000	0.000	0.000	0.000
87	D	87	PRO	0	-0.015	0.012	23.921	0.007	0.007	0.000	0.000	0.000	0.000
88	D	88	SER	0	0.047	0.020	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	89	LYS	1	0.945	0.982	30.600	-0.066	-0.066	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.943	0.945	32.682	-0.032	-0.032	0.000	0.000	0.000	0.000
91	D	91	ASN	0	0.000	-0.008	34.907	0.004	0.004	0.000	0.000	0.000	0.000
92	D	92	GLY	0	0.025	0.025	34.090	0.001	0.001	0.000	0.000	0.000	0.000
93	D	93	ASP	-1	-0.887	-0.926	30.946	0.093	0.093	0.000	0.000	0.000	0.000
94	D	94	LEU	0	-0.011	-0.012	24.041	0.002	0.002	0.000	0.000	0.000	0.000
95	D	95	ASP	-1	-0.929	-0.972	27.738	0.045	0.045	0.000	0.000	0.000	0.000
96	D	96	LEU	0	0.012	0.000	23.023	0.011	0.011	0.000	0.000	0.000	0.000
97	D	97	GLY	0	0.056	0.035	23.928	-0.008	-0.008	0.000	0.000	0.000	0.000
98	D	98	TYR	0	-0.032	-0.030	21.941	-0.017	-0.017	0.000	0.000	0.000	0.000
99	D	99	ILE	0	0.041	0.018	18.313	-0.011	-0.011	0.000	0.000	0.000	0.000
100	D	100	GLU	-1	-0.905	-0.956	19.619	0.009	0.009	0.000	0.000	0.000	0.000
101	D	101	THR	0	-0.068	-0.030	21.527	-0.023	-0.023	0.000	0.000	0.000	0.000
102	D	102	VAL	0	0.029	0.013	15.706	-0.021	-0.021	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.038	-0.006	16.907	-0.027	-0.027	0.000	0.000	0.000	0.000
104	D	104	ARG	1	0.976	0.977	17.984	0.010	0.010	0.000	0.000	0.000	0.000
105	D	105	GLU	-1	-0.936	-0.968	18.223	-0.143	-0.143	0.000	0.000	0.000	0.000
106	D	106	ILE	0	-0.001	-0.010	12.487	-0.042	-0.042	0.000	0.000	0.000	0.000
107	D	107	GLY	0	0.041	0.020	15.595	-0.045	-0.045	0.000	0.000	0.000	0.000
108	D	108	PHE	0	-0.036	-0.023	17.580	-0.024	-0.024	0.000	0.000	0.000	0.000
109	D	109	ALA	0	-0.065	-0.038	15.447	-0.017	-0.017	0.000	0.000	0.000	0.000
110	D	110	ILE	0	-0.008	-0.005	12.392	-0.058	-0.058	0.000	0.000	0.000	0.000
111	D	111	ARG	1	0.939	0.995	15.169	0.175	0.175	0.000	0.000	0.000	0.000
112	D	112	GLU	-1	-0.950	-0.981	18.671	-0.245	-0.245	0.000	0.000	0.000	0.000
113	D	113	LYS	1	0.761	0.902	8.730	1.092	1.092	0.000	0.000	0.000	0.000
114	D	114	SER	0	-0.065	-0.042	15.191	0.030	0.030	0.000	0.000	0.000	0.000
115	D	115	GLU	-1	-0.897	-0.952	10.286	-0.686	-0.686	0.000	0.000	0.000	0.000
116	D	116	ARG	1	0.807	0.895	8.202	0.272	0.272	0.000	0.000	0.000	0.000
117	D	117	HIS	0	0.032	0.025	7.994	-0.307	-0.307	0.000	0.000	0.000	0.000
118	D	118	THR	0	-0.014	-0.001	5.065	0.245	0.245	0.000	0.000	0.000	0.000
119	D	119	VAL	0	0.002	0.004	7.242	-0.038	-0.038	0.000	0.000	0.000	0.000
120	D	120	VAL	0	0.005	-0.002	6.791	0.083	0.083	0.000	0.000	0.000	0.000
121	D	121	VAL	0	-0.002	0.002	9.720	0.006	0.006	0.000	0.000	0.000	0.000
122	D	122	ARG	1	0.862	0.905	10.965	-0.891	-0.891	0.000	0.000	0.000	0.000
123	D	123	SER	0	-0.052	-0.035	14.221	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	124	THR	0	-0.012	-0.008	17.625	0.013	0.013	0.000	0.000	0.000	0.000
125	D	125	VAL	0	0.018	0.015	18.986	-0.030	-0.030	0.000	0.000	0.000	0.000
126	D	126	LEU	0	0.026	0.013	21.679	0.019	0.019	0.000	0.000	0.000	0.000
127	D	127	PRO	0	0.018	0.006	22.979	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	128	GLY	0	0.056	0.049	22.670	-0.016	-0.016	0.000	0.000	0.000	0.000
129	D	129	THR	0	-0.031	-0.031	20.457	-0.023	-0.023	0.000	0.000	0.000	0.000
130	D	130	VAL	0	-0.027	-0.023	16.129	-0.024	-0.024	0.000	0.000	0.000	0.000
131	D	131	ASN	0	-0.034	-0.033	18.949	-0.026	-0.026	0.000	0.000	0.000	0.000
132	D	132	ASN	0	-0.005	0.000	21.136	-0.024	-0.024	0.000	0.000	0.000	0.000
133	D	133	VAL	0	-0.012	0.005	21.825	-0.012	-0.012	0.000	0.000	0.000	0.000
134	D	134	VAL	0	-0.012	-0.021	15.703	-0.017	-0.017	0.000	0.000	0.000	0.000
135	D	135	ILE	0	-0.002	0.003	16.822	-0.028	-0.028	0.000	0.000	0.000	0.000
136	D	136	PRO	0	0.035	0.020	18.785	-0.025	-0.025	0.000	0.000	0.000	0.000
137	D	137	LEU	0	-0.005	0.013	20.584	-0.018	-0.018	0.000	0.000	0.000	0.000
138	D	138	ILE	0	-0.007	-0.006	14.459	-0.023	-0.023	0.000	0.000	0.000	0.000
139	D	139	GLU	-1	-0.869	-0.925	18.354	-0.071	-0.071	0.000	0.000	0.000	0.000
140	D	140	ASP	-1	-0.943	-0.964	20.108	-0.066	-0.066	0.000	0.000	0.000	0.000
141	D	141	CYS	0	-0.144	-0.061	20.279	-0.007	-0.007	0.000	0.000	0.000	0.000
142	D	142	SER	0	-0.036	-0.031	17.768	-0.022	-0.022	0.000	0.000	0.000	0.000
143	D	143	GLY	0	-0.033	-0.012	19.733	-0.018	-0.018	0.000	0.000	0.000	0.000
144	D	144	LYS	1	0.829	0.931	15.858	0.344	0.344	0.000	0.000	0.000	0.000
145	D	145	LYS	1	0.931	0.954	18.314	0.078	0.078	0.000	0.000	0.000	0.000
146	D	146	ALA	0	0.062	0.024	15.203	-0.023	-0.023	0.000	0.000	0.000	0.000
147	D	147	GLY	0	-0.030	-0.003	13.593	0.023	0.023	0.000	0.000	0.000	0.000
148	D	148	VAL	0	-0.069	-0.047	13.744	-0.017	-0.017	0.000	0.000	0.000	0.000
149	D	149	ASP	-1	-0.847	-0.921	14.754	-0.204	-0.204	0.000	0.000	0.000	0.000
150	D	150	PHE	0	-0.043	-0.014	11.322	-0.080	-0.080	0.000	0.000	0.000	0.000
151	D	151	GLY	0	-0.010	0.001	8.976	0.080	0.080	0.000	0.000	0.000	0.000
152	D	152	VAL	0	-0.007	-0.014	10.005	-0.028	-0.028	0.000	0.000	0.000	0.000
153	D	153	GLY	0	0.010	0.007	10.872	0.039	0.039	0.000	0.000	0.000	0.000
154	D	154	THR	0	0.002	0.008	11.656	-0.040	-0.040	0.000	0.000	0.000	0.000
155	D	155	ASN	0	0.010	0.013	10.618	0.225	0.225	0.000	0.000	0.000	0.000
156	D	156	PRO	0	0.039	0.035	12.823	0.020	0.020	0.000	0.000	0.000	0.000
157	D	157	GLU	-1	-0.874	-0.923	15.339	0.532	0.532	0.000	0.000	0.000	0.000
158	D	158	PHE	0	-0.003	-0.023	16.883	-0.080	-0.080	0.000	0.000	0.000	0.000
159	D	159	LEU	0	-0.035	0.000	15.545	-0.011	-0.011	0.000	0.000	0.000	0.000
160	D	160	ARG	1	0.833	0.908	19.909	-0.349	-0.349	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.907	-0.960	22.763	0.221	0.221	0.000	0.000	0.000	0.000
162	D	162	SER	0	-0.105	-0.057	23.911	-0.019	-0.019	0.000	0.000	0.000	0.000
163	D	163	THR	0	-0.025	-0.025	23.494	-0.018	-0.018	0.000	0.000	0.000	0.000
164	D	164	ALA	0	0.023	0.026	18.934	0.038	0.038	0.000	0.000	0.000	0.000
165	D	165	ILE	0	0.037	0.008	16.774	0.060	0.060	0.000	0.000	0.000	0.000
166	D	166	LYS	1	0.912	0.978	17.579	-0.380	-0.380	0.000	0.000	0.000	0.000
167	D	167	ASP	-1	-0.780	-0.900	19.522	0.403	0.403	0.000	0.000	0.000	0.000
168	D	168	TYR	0	0.024	0.000	9.235	0.096	0.096	0.000	0.000	0.000	0.000
169	D	169	ASP	-1	-0.875	-0.925	15.054	0.796	0.796	0.000	0.000	0.000	0.000
170	D	170	PHE	0	-0.069	-0.027	16.311	0.016	0.016	0.000	0.000	0.000	0.000
171	D	171	PRO	0	0.001	0.020	15.509	-0.088	-0.088	0.000	0.000	0.000	0.000
172	D	172	PRO	0	-0.005	-0.011	18.749	-0.015	-0.015	0.000	0.000	0.000	0.000
173	D	173	MET	0	-0.015	-0.022	18.280	-0.041	-0.041	0.000	0.000	0.000	0.000
174	D	174	THR	0	0.026	0.033	11.773	-0.004	-0.004	0.000	0.000	0.000	0.000
175	D	175	VAL	0	-0.026	-0.006	15.123	-0.043	-0.043	0.000	0.000	0.000	0.000
176	D	176	ILE	0	0.021	-0.001	10.637	0.050	0.050	0.000	0.000	0.000	0.000
177	D	177	GLY	0	-0.008	-0.013	13.687	-0.075	-0.075	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.836	-0.931	13.324	0.501	0.501	0.000	0.000	0.000	0.000
179	D	179	LEU	0	0.032	0.026	13.572	-0.037	-0.037	0.000	0.000	0.000	0.000
180	D	180	ASP	-1	-0.740	-0.870	10.588	0.077	0.077	0.000	0.000	0.000	0.000
181	D	181	LYS	1	0.892	0.914	11.837	-0.352	-0.352	0.000	0.000	0.000	0.000
182	D	182	GLN	0	-0.018	0.014	5.188	0.005	0.005	0.000	0.000	0.000	0.000
183	D	183	THR	0	0.021	-0.017	6.885	0.094	0.094	0.000	0.000	0.000	0.000
184	D	184	GLY	0	0.015	0.014	7.281	0.305	0.305	0.000	0.000	0.000	0.000
185	D	185	ASP	-1	-0.806	-0.895	8.395	0.793	0.793	0.000	0.000	0.000	0.000
186	D	186	LEU	0	-0.023	-0.005	2.160	-0.247	-0.836	4.211	-0.559	-3.064	-0.003
187	D	187	LEU	0	-0.003	-0.017	4.740	1.374	1.806	0.006	-0.092	-0.346	0.000
188	D	188	GLU	-1	-0.900	-0.998	6.809	1.120	1.120	0.000	0.000	0.000	0.000
189	D	189	GLU	-1	-0.918	-0.956	4.788	1.578	1.674	0.001	-0.030	-0.067	0.000
190	D	190	ILE	0	-0.069	-0.034	3.055	-1.030	-0.552	2.024	-0.516	-1.986	0.000
191	D	191	TYR	0	-0.057	-0.051	5.583	-0.535	-0.529	-0.001	-0.019	0.013	0.000
192	D	192	ARG	1	0.870	0.953	8.919	-1.781	-1.781	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.873	-0.931	10.213	1.452	1.452	0.000	0.000	0.000	0.000
194	D	194	LEU	0	-0.058	-0.018	12.051	-0.187	-0.187	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.967	-0.972	14.309	0.463	0.463	0.000	0.000	0.000	0.000
196	D	196	ALA	0	-0.014	-0.012	16.932	-0.064	-0.064	0.000	0.000	0.000	0.000
197	D	197	PRO	0	-0.036	-0.008	16.969	0.046	0.046	0.000	0.000	0.000	0.000
198	D	198	ILE	0	0.052	0.023	11.794	0.043	0.043	0.000	0.000	0.000	0.000
199	D	199	ILE	0	-0.077	-0.040	15.691	-0.087	-0.087	0.000	0.000	0.000	0.000
200	D	200	ARG	1	0.778	0.930	11.632	-0.670	-0.670	0.000	0.000	0.000	0.000
201	D	201	LYS	1	0.908	0.951	16.619	-0.382	-0.382	0.000	0.000	0.000	0.000
202	D	202	THR	0	0.097	0.054	17.133	0.026	0.026	0.000	0.000	0.000	0.000
203	D	203	VAL	0	0.027	0.008	15.568	0.027	0.027	0.000	0.000	0.000	0.000
204	D	204	GLU	-1	-0.821	-0.916	17.955	0.156	0.156	0.000	0.000	0.000	0.000
205	D	205	VAL	0	-0.034	-0.009	21.401	0.002	0.002	0.000	0.000	0.000	0.000
206	D	206	ALA	0	-0.012	-0.009	17.275	0.009	0.009	0.000	0.000	0.000	0.000
207	D	207	GLU	-1	-0.755	-0.894	18.950	0.213	0.213	0.000	0.000	0.000	0.000
208	D	208	MET	0	0.028	0.015	20.728	-0.005	-0.005	0.000	0.000	0.000	0.000
209	D	209	ILE	0	-0.020	-0.007	20.995	-0.006	-0.006	0.000	0.000	0.000	0.000
210	D	210	LYS	1	0.882	0.947	20.079	-0.365	-0.365	0.000	0.000	0.000	0.000
211	D	211	TYR	0	0.035	0.003	22.128	-0.009	-0.009	0.000	0.000	0.000	0.000
212	D	212	THR	0	-0.010	-0.006	25.464	-0.018	-0.018	0.000	0.000	0.000	0.000
213	D	213	CYS	0	-0.059	-0.024	24.024	-0.003	-0.003	0.000	0.000	0.000	0.000
214	D	214	ASN	0	0.047	0.010	24.679	0.003	0.003	0.000	0.000	0.000	0.000
215	D	215	VAL	0	0.019	0.009	27.239	-0.014	-0.014	0.000	0.000	0.000	0.000
216	D	216	TRP	0	0.027	0.019	29.454	-0.014	-0.014	0.000	0.000	0.000	0.000
217	D	217	HIS	0	-0.057	-0.035	26.391	0.006	0.006	0.000	0.000	0.000	0.000
218	D	218	ALA	0	0.045	0.024	30.926	-0.009	-0.009	0.000	0.000	0.000	0.000
219	D	219	ALA	0	0.026	0.013	33.381	-0.012	-0.012	0.000	0.000	0.000	0.000
220	D	220	LYS	1	0.927	0.964	31.462	-0.213	-0.213	0.000	0.000	0.000	0.000
221	D	221	VAL	0	-0.002	0.005	34.109	-0.007	-0.007	0.000	0.000	0.000	0.000
222	D	222	THR	0	-0.011	-0.018	36.754	-0.010	-0.010	0.000	0.000	0.000	0.000
223	D	223	PHE	0	0.043	0.019	38.991	-0.007	-0.007	0.000	0.000	0.000	0.000
224	D	224	ALA	0	-0.011	-0.010	39.348	-0.006	-0.006	0.000	0.000	0.000	0.000
225	D	225	ASN	0	0.006	-0.002	39.688	-0.004	-0.004	0.000	0.000	0.000	0.000
226	D	226	GLU	-1	-0.782	-0.882	42.824	0.088	0.088	0.000	0.000	0.000	0.000
227	D	227	ILE	0	0.017	0.012	44.366	-0.006	-0.006	0.000	0.000	0.000	0.000
228	D	228	GLY	0	-0.002	0.000	45.066	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	229	ASN	0	-0.038	-0.028	46.291	-0.004	-0.004	0.000	0.000	0.000	0.000
230	D	230	ILE	0	0.025	0.014	48.825	-0.004	-0.004	0.000	0.000	0.000	0.000
231	D	231	ALA	0	-0.023	-0.007	49.229	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	232	LYS	1	0.986	0.986	50.481	-0.073	-0.073	0.000	0.000	0.000	0.000
233	D	233	ALA	0	-0.036	-0.011	52.223	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	234	VAL	0	-0.049	-0.022	54.352	-0.003	-0.003	0.000	0.000	0.000	0.000
235	D	235	GLY	0	-0.034	0.002	55.273	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	236	VAL	0	-0.050	-0.028	51.502	0.000	0.000	0.000	0.000	0.000	0.000
237	D	237	ASP	-1	-0.769	-0.870	47.771	0.091	0.091	0.000	0.000	0.000	0.000
238	D	238	GLY	0	0.050	0.002	47.105	0.002	0.002	0.000	0.000	0.000	0.000
239	D	239	ARG	1	0.811	0.876	43.408	-0.091	-0.091	0.000	0.000	0.000	0.000
240	D	240	GLU	-1	-0.911	-0.931	44.444	0.089	0.089	0.000	0.000	0.000	0.000
241	D	241	VAL	0	-0.014	-0.011	46.238	0.002	0.002	0.000	0.000	0.000	0.000
242	D	242	MET	0	-0.005	-0.017	40.518	0.002	0.002	0.000	0.000	0.000	0.000
243	D	243	ASP	-1	-0.900	-0.942	41.617	0.130	0.130	0.000	0.000	0.000	0.000
244	D	244	VAL	0	-0.002	0.001	42.248	0.004	0.004	0.000	0.000	0.000	0.000
245	D	245	ILE	0	-0.054	-0.020	40.480	0.003	0.003	0.000	0.000	0.000	0.000
246	D	246	CYS	0	-0.023	-0.023	38.125	0.008	0.008	0.000	0.000	0.000	0.000
247	D	247	GLN	0	-0.042	-0.018	38.605	0.004	0.004	0.000	0.000	0.000	0.000
248	D	248	ASP	-1	-0.821	-0.884	40.985	0.133	0.133	0.000	0.000	0.000	0.000
249	D	249	HIS	0	0.046	0.010	35.519	0.007	0.007	0.000	0.000	0.000	0.000
250	D	250	LYS	1	0.897	0.941	37.159	-0.119	-0.119	0.000	0.000	0.000	0.000
251	D	251	LEU	0	-0.095	-0.029	39.168	0.002	0.002	0.000	0.000	0.000	0.000
252	D	252	ASN	0	0.001	0.001	38.890	0.003	0.003	0.000	0.000	0.000	0.000
253	D	253	LEU	0	-0.057	-0.015	34.659	0.007	0.007	0.000	0.000	0.000	0.000
254	D	254	SER	0	-0.051	-0.037	34.153	0.013	0.013	0.000	0.000	0.000	0.000
255	D	255	ARG	1	0.974	0.974	29.398	-0.217	-0.217	0.000	0.000	0.000	0.000
256	D	256	TYR	0	-0.038	-0.020	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
257	D	257	TYR	0	0.040	-0.001	37.490	-0.002	-0.002	0.000	0.000	0.000	0.000
258	D	258	MET	0	-0.038	-0.004	32.072	-0.005	-0.005	0.000	0.000	0.000	0.000
259	D	259	ARG	1	0.905	0.958	33.546	-0.135	-0.135	0.000	0.000	0.000	0.000
260	D	260	PRO	0	0.034	0.017	32.687	-0.007	-0.007	0.000	0.000	0.000	0.000
261	D	261	GLY	0	0.078	0.027	35.805	0.001	0.001	0.000	0.000	0.000	0.000
262	D	262	PHE	0	0.017	0.017	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
263	D	263	ALA	0	0.002	0.017	42.579	0.004	0.004	0.000	0.000	0.000	0.000
264	D	264	PHE	0	-0.018	-0.017	43.931	0.000	0.000	0.000	0.000	0.000	0.000
265	D	265	GLY	0	0.060	0.006	46.020	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	266	GLY	0	-0.036	-0.015	49.693	0.003	0.003	0.000	0.000	0.000	0.000
267	D	267	SER	0	-0.018	-0.024	52.186	0.000	0.000	0.000	0.000	0.000	0.000
268	D	268	CYS	0	-0.057	-0.042	51.663	-0.003	-0.003	0.000	0.000	0.000	0.000
269	D	269	LEU	0	0.066	0.045	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	270	PRO	0	0.059	0.033	49.755	0.000	0.000	0.000	0.000	0.000	0.000
271	D	271	LYS	1	0.864	0.929	51.461	-0.071	-0.071	0.000	0.000	0.000	0.000
272	D	272	ASP	-1	-0.838	-0.914	51.186	0.075	0.075	0.000	0.000	0.000	0.000
273	D	273	VAL	0	0.008	0.014	47.733	0.000	0.000	0.000	0.000	0.000	0.000
274	D	274	ARG	1	0.796	0.868	50.531	-0.067	-0.067	0.000	0.000	0.000	0.000
275	D	275	ALA	0	-0.010	0.001	53.719	-0.002	-0.002	0.000	0.000	0.000	0.000
276	D	276	LEU	0	-0.009	-0.001	49.155	-0.002	-0.002	0.000	0.000	0.000	0.000
277	D	277	THR	0	-0.001	-0.016	49.834	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	278	TYR	0	-0.014	0.001	52.542	-0.003	-0.003	0.000	0.000	0.000	0.000
279	D	279	ARG	1	0.918	0.947	55.486	-0.060	-0.060	0.000	0.000	0.000	0.000
280	D	280	ALA	0	0.017	0.001	52.191	-0.002	-0.002	0.000	0.000	0.000	0.000
281	D	281	SER	0	0.034	0.013	54.171	-0.001	-0.001	0.000	0.000	0.000	0.000
282	D	282	GLN	0	-0.035	-0.014	55.968	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	283	LEU	0	-0.085	-0.034	55.738	-0.002	-0.002	0.000	0.000	0.000	0.000
284	D	284	ASP	-1	-0.833	-0.873	56.508	0.053	0.053	0.000	0.000	0.000	0.000
285	D	285	VAL	0	-0.060	-0.016	50.410	0.001	0.001	0.000	0.000	0.000	0.000
286	D	286	GLU	-1	-0.909	-0.947	49.806	0.065	0.065	0.000	0.000	0.000	0.000
287	D	287	HIS	0	-0.112	-0.085	47.252	0.003	0.003	0.000	0.000	0.000	0.000
288	D	288	PRO	0	0.044	0.017	44.262	0.001	0.001	0.000	0.000	0.000	0.000
289	D	289	MET	0	-0.027	0.005	38.324	0.001	0.001	0.000	0.000	0.000	0.000
290	D	290	LEU	0	-0.011	-0.015	43.387	0.000	0.000	0.000	0.000	0.000	0.000
291	D	291	GLY	0	-0.003	0.006	45.834	-0.001	-0.001	0.000	0.000	0.000	0.000
292	D	292	SER	0	-0.081	-0.042	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
293	D	293	LEU	0	-0.011	-0.008	42.549	0.000	0.000	0.000	0.000	0.000	0.000
294	D	294	MET	0	0.022	0.006	45.318	0.001	0.001	0.000	0.000	0.000	0.000
295	D	295	ARG	1	0.989	1.006	46.813	-0.066	-0.066	0.000	0.000	0.000	0.000
296	D	296	SER	0	0.006	0.003	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	297	ASN	0	0.018	0.006	44.278	0.004	0.004	0.000	0.000	0.000	0.000
298	D	298	SER	0	0.031	0.001	45.739	0.000	0.000	0.000	0.000	0.000	0.000
299	D	299	ASN	0	-0.019	-0.011	43.940	-0.005	-0.005	0.000	0.000	0.000	0.000
300	D	300	GLN	0	-0.014	0.002	39.355	-0.004	-0.004	0.000	0.000	0.000	0.000
301	D	301	VAL	0	-0.019	-0.014	44.212	0.000	0.000	0.000	0.000	0.000	0.000
302	D	302	GLN	0	-0.040	-0.023	47.317	-0.002	-0.002	0.000	0.000	0.000	0.000
303	D	303	LYS	1	0.942	0.983	38.018	-0.098	-0.098	0.000	0.000	0.000	0.000
304	D	304	ALA	0	0.017	0.002	44.652	-0.001	-0.001	0.000	0.000	0.000	0.000
305	D	305	PHE	0	-0.032	-0.021	45.585	-0.003	-0.003	0.000	0.000	0.000	0.000
306	D	306	ASP	-1	-0.834	-0.917	45.765	0.060	0.060	0.000	0.000	0.000	0.000
307	D	307	LEU	0	-0.048	-0.011	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	308	ILE	0	-0.035	-0.007	45.281	-0.002	-0.002	0.000	0.000	0.000	0.000
309	D	309	THR	0	-0.066	-0.051	48.294	-0.003	-0.003	0.000	0.000	0.000	0.000
310	D	310	SER	0	-0.054	-0.018	46.120	-0.003	-0.003	0.000	0.000	0.000	0.000
311	D	311	HIS	0	-0.041	-0.010	44.293	-0.004	-0.004	0.000	0.000	0.000	0.000
312	D	312	ASP	-1	-0.951	-0.980	49.342	0.037	0.037	0.000	0.000	0.000	0.000
313	D	313	THR	0	-0.045	-0.043	51.981	-0.002	-0.002	0.000	0.000	0.000	0.000
314	D	314	ARG	1	0.961	0.971	54.267	-0.038	-0.038	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.911	0.983	55.930	-0.040	-0.040	0.000	0.000	0.000	0.000
316	D	316	VAL	0	0.047	0.033	51.706	0.002	0.002	0.000	0.000	0.000	0.000
317	D	317	GLY	0	0.064	0.029	52.499	-0.002	-0.002	0.000	0.000	0.000	0.000
318	D	318	LEU	0	-0.051	-0.023	50.235	0.003	0.003	0.000	0.000	0.000	0.000
319	D	319	LEU	0	-0.022	-0.009	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
320	D	320	GLY	0	0.014	0.006	49.203	0.004	0.004	0.000	0.000	0.000	0.000
321	D	321	LEU	0	0.001	-0.013	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
322	D	322	SER	0	0.004	-0.003	53.124	0.001	0.001	0.000	0.000	0.000	0.000
323	D	323	PHE	0	-0.012	-0.011	49.167	0.003	0.003	0.000	0.000	0.000	0.000
324	D	324	LYS	1	0.893	0.953	46.255	-0.093	-0.093	0.000	0.000	0.000	0.000
325	D	325	ALA	0	0.071	0.051	47.162	-0.003	-0.003	0.000	0.000	0.000	0.000
326	D	326	GLY	0	-0.027	-0.018	49.118	0.002	0.002	0.000	0.000	0.000	0.000
327	D	327	THR	0	-0.055	-0.026	51.307	-0.002	-0.002	0.000	0.000	0.000	0.000
328	D	328	ASP	-1	-0.834	-0.917	53.759	0.062	0.062	0.000	0.000	0.000	0.000
329	D	329	ASP	-1	-0.830	-0.909	54.669	0.066	0.066	0.000	0.000	0.000	0.000
330	D	330	LEU	0	0.076	0.025	54.888	0.002	0.002	0.000	0.000	0.000	0.000
331	D	331	ARG	1	0.780	0.882	56.555	-0.065	-0.065	0.000	0.000	0.000	0.000
332	D	332	GLU	-1	-0.762	-0.852	53.712	0.069	0.069	0.000	0.000	0.000	0.000
333	D	333	SER	0	-0.007	-0.013	52.171	0.004	0.004	0.000	0.000	0.000	0.000
334	D	334	PRO	0	0.047	0.023	48.058	-0.003	-0.003	0.000	0.000	0.000	0.000
335	D	335	LEU	0	-0.043	-0.002	47.865	-0.001	-0.001	0.000	0.000	0.000	0.000
336	D	336	VAL	0	0.003	0.004	51.565	-0.002	-0.002	0.000	0.000	0.000	0.000
337	D	337	GLU	-1	-0.914	-0.948	52.309	0.064	0.064	0.000	0.000	0.000	0.000
338	D	338	LEU	0	-0.002	-0.008	48.733	-0.002	-0.002	0.000	0.000	0.000	0.000
339	D	339	ALA	0	0.004	-0.003	52.609	-0.002	-0.002	0.000	0.000	0.000	0.000
340	D	340	GLU	-1	-0.896	-0.954	55.501	0.050	0.050	0.000	0.000	0.000	0.000
341	D	341	MET	0	-0.022	0.001	51.384	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	342	LEU	0	0.002	0.004	52.185	-0.002	-0.002	0.000	0.000	0.000	0.000
343	D	343	ILE	0	-0.024	-0.014	56.127	-0.002	-0.002	0.000	0.000	0.000	0.000
344	D	344	GLY	0	-0.043	-0.014	59.337	-0.002	-0.002	0.000	0.000	0.000	0.000
345	D	345	LYN	0	-0.009	0.004	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
346	D	346	GLY	0	-0.053	-0.022	59.100	-0.001	-0.001	0.000	0.000	0.000	0.000
347	D	347	TYR	0	-0.062	-0.032	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	348	GLU	-1	-0.911	-0.949	58.383	0.039	0.039	0.000	0.000	0.000	0.000
349	D	349	LEU	0	-0.025	-0.014	54.769	0.001	0.001	0.000	0.000	0.000	0.000
350	D	350	ARG	1	0.877	0.942	56.775	-0.045	-0.045	0.000	0.000	0.000	0.000
351	D	351	ILE	0	0.006	0.009	55.040	0.003	0.003	0.000	0.000	0.000	0.000
352	D	352	PHE	0	0.052	0.030	52.977	-0.001	-0.001	0.000	0.000	0.000	0.000
353	D	353	ASP	-1	-0.696	-0.862	53.778	0.071	0.071	0.000	0.000	0.000	0.000
354	D	354	ARG	1	0.858	0.907	50.390	-0.076	-0.076	0.000	0.000	0.000	0.000
355	D	355	ASN	0	-0.054	-0.025	53.340	0.000	0.000	0.000	0.000	0.000	0.000
356	D	356	VAL	0	0.042	0.009	56.479	-0.002	-0.002	0.000	0.000	0.000	0.000
357	D	357	GLU	-1	-0.874	-0.940	58.860	0.048	0.048	0.000	0.000	0.000	0.000
358	D	358	TYR	0	-0.035	-0.022	59.880	-0.002	-0.002	0.000	0.000	0.000	0.000
359	D	359	ALA	0	0.032	0.007	60.705	-0.002	-0.002	0.000	0.000	0.000	0.000
360	D	360	ARG	1	0.851	0.952	62.534	-0.048	-0.048	0.000	0.000	0.000	0.000
361	D	361	VAL	0	-0.027	-0.012	65.184	-0.002	-0.002	0.000	0.000	0.000	0.000
362	D	362	HIS	0	-0.101	-0.044	64.149	-0.002	-0.002	0.000	0.000	0.000	0.000
363	D	363	GLY	0	0.035	0.010	64.268	0.002	0.002	0.000	0.000	0.000	0.000
364	D	364	ALA	0	-0.041	-0.036	65.048	-0.002	-0.002	0.000	0.000	0.000	0.000
365	D	365	ASN	0	0.022	0.021	61.325	-0.001	-0.001	0.000	0.000	0.000	0.000
366	D	366	LYS	1	0.931	0.978	65.156	-0.044	-0.044	0.000	0.000	0.000	0.000
367	D	367	GLU	-1	-0.867	-0.945	67.409	0.044	0.044	0.000	0.000	0.000	0.000
368	D	368	TYR	0	-0.047	-0.022	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	369	ILE	0	0.021	-0.006	62.245	0.000	0.000	0.000	0.000	0.000	0.000
370	D	370	GLU	-1	-0.821	-0.900	64.652	0.043	0.043	0.000	0.000	0.000	0.000
371	D	371	SER	0	-0.062	-0.033	68.071	-0.002	-0.002	0.000	0.000	0.000	0.000
372	D	372	LYS	1	0.819	0.933	64.268	-0.044	-0.044	0.000	0.000	0.000	0.000
373	D	373	ILE	0	0.023	0.002	60.467	0.000	0.000	0.000	0.000	0.000	0.000
374	D	374	PRO	0	0.055	0.043	63.821	0.001	0.001	0.000	0.000	0.000	0.000
375	D	375	HIS	0	-0.037	-0.026	61.951	-0.001	-0.001	0.000	0.000	0.000	0.000
376	D	376	VAL	0	0.043	0.023	58.674	0.000	0.000	0.000	0.000	0.000	0.000
377	D	377	SER	0	-0.027	-0.040	61.281	0.000	0.000	0.000	0.000	0.000	0.000
378	D	378	SER	0	-0.062	-0.030	62.814	0.000	0.000	0.000	0.000	0.000	0.000
379	D	379	LEU	0	0.000	0.001	60.018	-0.001	-0.001	0.000	0.000	0.000	0.000
380	D	380	LEU	0	-0.084	-0.032	58.315	0.001	0.001	0.000	0.000	0.000	0.000
381	D	381	VAL	0	-0.024	-0.008	58.942	-0.002	-0.002	0.000	0.000	0.000	0.000
382	D	382	SER	0	-0.016	-0.015	58.924	0.002	0.002	0.000	0.000	0.000	0.000
383	D	383	ASP	-1	-0.879	-0.934	58.384	0.052	0.052	0.000	0.000	0.000	0.000
384	D	384	LEU	0	0.019	-0.006	50.722	0.000	0.000	0.000	0.000	0.000	0.000
385	D	385	ASP	-1	-0.881	-0.945	54.337	0.056	0.056	0.000	0.000	0.000	0.000
386	D	386	GLU	-1	-0.906	-0.934	55.629	0.043	0.043	0.000	0.000	0.000	0.000
387	D	387	VAL	0	-0.031	-0.008	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
388	D	388	VAL	0	-0.002	-0.006	51.101	0.000	0.000	0.000	0.000	0.000	0.000
389	D	389	ALA	0	-0.057	-0.032	53.492	-0.001	-0.001	0.000	0.000	0.000	0.000
390	D	390	SER	0	-0.067	-0.064	56.024	-0.002	-0.002	0.000	0.000	0.000	0.000
391	D	391	SER	0	-0.080	-0.030	53.602	-0.001	-0.001	0.000	0.000	0.000	0.000
392	D	392	ASP	-1	-0.857	-0.919	52.352	0.045	0.045	0.000	0.000	0.000	0.000
393	D	393	VAL	0	-0.010	-0.006	48.021	0.002	0.002	0.000	0.000	0.000	0.000
394	D	394	LEU	0	-0.024	-0.013	47.995	-0.001	-0.001	0.000	0.000	0.000	0.000
395	D	395	VAL	0	0.030	0.012	46.757	0.003	0.003	0.000	0.000	0.000	0.000
396	D	396	LEU	0	-0.030	-0.009	43.407	-0.001	-0.001	0.000	0.000	0.000	0.000
397	D	397	GLY	0	0.061	0.019	44.689	0.004	0.004	0.000	0.000	0.000	0.000
398	D	398	ASN	0	-0.023	-0.036	45.590	0.004	0.004	0.000	0.000	0.000	0.000
399	D	399	GLY	0	0.011	-0.006	44.035	0.000	0.000	0.000	0.000	0.000	0.000
400	D	400	ASP	-1	-0.762	-0.851	44.738	0.080	0.080	0.000	0.000	0.000	0.000
401	D	401	GLU	-1	-0.917	-0.971	43.632	0.104	0.104	0.000	0.000	0.000	0.000
402	D	402	LEU	0	-0.074	-0.045	45.906	0.000	0.000	0.000	0.000	0.000	0.000
403	D	403	PHE	0	-0.015	-0.005	45.582	-0.003	-0.003	0.000	0.000	0.000	0.000
404	D	404	VAL	0	0.010	0.011	41.344	0.001	0.001	0.000	0.000	0.000	0.000
405	D	405	ASP	-1	-0.871	-0.931	43.251	0.072	0.072	0.000	0.000	0.000	0.000
406	D	406	LEU	0	0.033	0.023	45.315	-0.001	-0.001	0.000	0.000	0.000	0.000
407	D	407	VAL	0	0.001	0.003	39.921	-0.002	-0.002	0.000	0.000	0.000	0.000
408	D	408	ASN	0	-0.048	-0.022	40.131	0.003	0.003	0.000	0.000	0.000	0.000
409	D	409	LYS	1	0.785	0.888	41.562	-0.071	-0.071	0.000	0.000	0.000	0.000
410	D	410	THR	0	0.006	0.005	43.843	-0.002	-0.002	0.000	0.000	0.000	0.000
411	D	411	PRO	0	-0.023	-0.003	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
412	D	412	SER	0	0.017	-0.009	47.965	0.001	0.001	0.000	0.000	0.000	0.000
413	D	413	GLY	0	-0.027	-0.022	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
414	D	414	LYS	1	0.872	0.979	47.836	-0.051	-0.051	0.000	0.000	0.000	0.000
415	D	415	LYS	1	0.861	0.938	44.330	-0.056	-0.056	0.000	0.000	0.000	0.000
416	D	416	LEU	0	-0.016	-0.001	41.848	0.000	0.000	0.000	0.000	0.000	0.000
417	D	417	VAL	0	0.074	0.031	43.029	0.001	0.001	0.000	0.000	0.000	0.000
418	D	418	ASP	-1	-0.747	-0.881	38.841	0.108	0.108	0.000	0.000	0.000	0.000
419	D	419	LEU	0	-0.010	-0.009	40.422	0.004	0.004	0.000	0.000	0.000	0.000
420	D	420	VAL	0	-0.077	-0.037	40.739	0.004	0.004	0.000	0.000	0.000	0.000
421	D	421	GLY	0	-0.045	-0.033	37.065	0.007	0.007	0.000	0.000	0.000	0.000
422	D	422	PHE	0	-0.073	-0.037	36.888	0.006	0.006	0.000	0.000	0.000	0.000
423	D	423	MET	0	-0.074	-0.012	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
424	D	424	PRO	0	-0.017	0.000	33.761	0.008	0.008	0.000	0.000	0.000	0.000
425	D	425	HIS	0	-0.045	-0.038	29.082	0.015	0.015	0.000	0.000	0.000	0.000
426	D	426	THR	0	0.024	0.012	29.670	0.001	0.001	0.000	0.000	0.000	0.000
427	D	427	THR	0	-0.026	-0.027	32.635	-0.006	-0.006	0.000	0.000	0.000	0.000
428	D	428	THR	0	-0.068	-0.025	34.858	-0.003	-0.003	0.000	0.000	0.000	0.000
429	D	429	ALA	0	0.027	0.002	37.220	-0.002	-0.002	0.000	0.000	0.000	0.000
430	D	430	GLN	0	-0.031	-0.016	40.345	-0.005	-0.005	0.000	0.000	0.000	0.000
431	D	431	ALA	0	0.006	0.003	39.500	-0.001	-0.001	0.000	0.000	0.000	0.000
432	D	432	GLU	-1	-0.852	-0.926	38.634	0.082	0.082	0.000	0.000	0.000	0.000
433	D	433	GLY	0	0.042	0.016	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
434	D	434	ILE	0	-0.030	-0.009	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
435	D	435	CYS	0	-0.137	-0.075	34.485	-0.001	-0.001	0.000	0.000	0.000	0.000
436	D	436	TRP	-1	-0.810	-0.861	32.621	0.129	0.129	0.000	0.000	0.000	0.000
437	C	2003	NAD	-2	-1.904	-1.932	71.682	0.049	0.049	0.000	0.000	0.000	0.000
438	D	2013	SUC	0	-0.024	-0.023	77.816	0.000	0.000	0.000	0.000	0.000	0.000
439	D	2004	NAD	-2	-1.823	-1.870	59.104	0.044	0.044	0.000	0.000	0.000	0.000
440	D	2007	GDX	-3	-2.733	-2.810	59.869	0.072	0.072	0.000	0.000	0.000	0.000
441	D	2008	GDX	-3	-2.848	-2.899	63.148	0.072	0.072	0.000	0.000	0.000	0.000
442	A	2190	HOH	0	-0.083	-0.068	60.651	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2227	HOH	0	-0.032	-0.015	57.363	0.000	0.000	0.000	0.000	0.000	0.000
444	C	2068	HOH	0	-0.045	-0.031	73.098	0.000	0.000	0.000	0.000	0.000	0.000
445	C	2100	HOH	0	-0.019	-0.016	70.455	0.000	0.000	0.000	0.000	0.000	0.000
446	C	2284	HOH	0	-0.034	-0.017	70.795	0.000	0.000	0.000	0.000	0.000	0.000
447	C	2393	HOH	0	-0.042	-0.032	71.800	0.000	0.000	0.000	0.000	0.000	0.000
448	D	2014	HOH	0	-0.046	-0.028	65.396	0.000	0.000	0.000	0.000	0.000	0.000
449	D	2027	HOH	0	-0.026	-0.004	70.768	0.000	0.000	0.000	0.000	0.000	0.000
450	D	2042	HOH	0	-0.049	-0.029	66.382	0.000	0.000	0.000	0.000	0.000	0.000
451	D	2050	HOH	0	-0.023	-0.012	64.044	0.000	0.000	0.000	0.000	0.000	0.000
452	D	2051	HOH	0	-0.039	-0.027	66.372	0.000	0.000	0.000	0.000	0.000	0.000
453	D	2059	HOH	0	-0.036	-0.023	64.777	0.000	0.000	0.000	0.000	0.000	0.000
454	D	2066	HOH	0	-0.001	-0.004	60.793	0.000	0.000	0.000	0.000	0.000	0.000
455	D	2070	HOH	0	-0.030	-0.028	61.894	0.000	0.000	0.000	0.000	0.000	0.000
456	D	2083	HOH	0	-0.057	-0.028	66.331	0.000	0.000	0.000	0.000	0.000	0.000
457	D	2123	HOH	0	-0.065	-0.055	65.395	0.000	0.000	0.000	0.000	0.000	0.000
458	D	2128	HOH	0	0.024	0.019	78.155	0.000	0.000	0.000	0.000	0.000	0.000
459	D	2136	HOH	0	-0.016	-0.013	80.113	0.000	0.000	0.000	0.000	0.000	0.000
460	D	2183	HOH	0	-0.046	-0.036	62.249	0.000	0.000	0.000	0.000	0.000	0.000
461	D	2206	HOH	0	-0.016	-0.017	57.944	0.000	0.000	0.000	0.000	0.000	0.000
462	D	2213	HOH	0	0.018	0.019	82.070	0.000	0.000	0.000	0.000	0.000	0.000
463	D	2255	HOH	0	-0.039	-0.052	70.537	0.000	0.000	0.000	0.000	0.000	0.000
464	D	2341	HOH	0	-0.026	0.001	60.267	0.000	0.000	0.000	0.000	0.000	0.000
465	D	2342	HOH	0	-0.026	-0.014	59.415	0.000	0.000	0.000	0.000	0.000	0.000
466	D	2345	HOH	0	-0.026	-0.040	65.050	0.000	0.000	0.000	0.000	0.000	0.000
467	D	2395	HOH	0	-0.002	-0.001	83.842	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)