FMO DATABASE

FMODB ID: KK543

Calculation Name: 1V9L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V9L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y8I4

Base Structure: X-ray

Registration Date: 2025-10-03

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	418
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7490775.461016
FMO2-HF: Nuclear repulsion	7329266.510275
FMO2-HF: Total energy	-161508.950742
FMO2-MP2: Total energy	-161985.210323

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-38.41	-29.289	5.649	-6.797	-7.97	-0.061

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.923

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	6	PHE	0	0.046	0.021	3.222	8.657	10.460	-0.003	-0.722	-1.078	0.000
4	A	7	LEU	0	-0.009	-0.013	2.443	6.649	8.068	1.233	-0.984	-1.667	-0.009
5	A	8	GLU	-1	-0.918	-0.962	3.176	-47.324	-46.345	0.027	-0.398	-0.608	-0.002
76	A	79	THR	0	0.030	0.009	4.055	-0.061	0.087	-0.001	-0.023	-0.124	0.000
78	A	81	ALA	0	-0.027	-0.021	2.236	-1.956	-2.106	3.885	-1.551	-2.184	-0.009
79	A	82	ASP	-1	-0.816	-0.928	2.487	-90.250	-85.317	0.509	-3.116	-2.325	-0.041
80	A	83	ASP	-1	-0.765	-0.859	4.875	-23.207	-23.218	-0.001	-0.003	0.016	0.000
6	A	9	TYR	0	-0.006	0.005	5.642	6.682	6.682	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.005	0.001	7.253	4.341	4.341	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.023	-0.005	6.585	3.323	3.323	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.028	0.004	9.469	3.070	3.070	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.003	0.005	11.403	2.317	2.317	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.009	-0.019	12.052	1.758	1.758	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.902	0.961	11.664	24.151	24.151	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.879	0.934	15.354	16.468	16.468	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.040	0.003	17.223	1.047	1.047	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.055	-0.032	17.317	0.782	0.782	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.945	-0.972	18.286	-15.790	-15.790	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.049	-0.032	21.403	0.695	0.695	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.003	-0.010	22.619	0.587	0.587	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.033	0.006	24.240	0.483	0.483	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.033	-0.017	21.727	0.259	0.259	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.024	0.015	22.785	-0.299	-0.299	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.806	-0.912	18.791	-15.547	-15.547	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.891	-0.953	18.424	-14.502	-14.502	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.008	-0.004	18.938	-0.599	-0.599	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.045	0.022	11.018	-1.016	-1.016	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.829	0.918	14.616	13.607	13.607	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.019	-0.019	14.243	-1.145	-1.145	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.000	0.017	14.689	-0.429	-0.429	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.006	-0.009	10.443	-2.033	-2.033	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.834	0.907	5.542	29.362	29.362	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.014	0.006	9.499	1.090	1.090	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.932	0.968	12.513	14.930	14.930	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.890	0.936	15.296	15.215	15.215	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.005	-0.010	10.657	-0.982	-0.982	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.002	0.022	14.074	0.533	0.533	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.001	-0.009	11.575	-0.606	-0.606	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.001	-0.004	15.566	0.974	0.974	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.004	-0.002	17.124	-0.914	-0.914	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.015	-0.005	19.847	0.730	0.730	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.011	0.009	22.426	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.020	-0.003	24.496	0.403	0.403	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.844	0.925	26.887	9.189	9.189	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.040	0.026	26.262	0.111	0.111	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.774	-0.856	30.132	-9.239	-9.239	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.024	-0.012	33.315	0.191	0.191	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.002	0.008	31.377	0.112	0.112	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.021	0.009	31.325	0.210	0.210	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.045	-0.042	27.456	0.045	0.045	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.860	-0.910	22.599	-13.510	-13.510	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.067	-0.046	20.765	0.288	0.288	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.041	0.024	18.943	-0.665	-0.665	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.829	-0.897	12.064	-23.794	-23.794	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.032	0.003	14.754	-0.500	-0.500	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.039	-0.039	9.400	-0.282	-0.282	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.748	0.850	15.035	16.888	16.888	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.009	-0.002	10.445	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.031	-0.024	13.579	0.690	0.690	0.000	0.000	0.000	0.000
58	A	61	HIS	0	-0.007	0.018	11.968	0.841	0.841	0.000	0.000	0.000	0.000
59	A	62	CYS	0	-0.022	-0.013	14.857	0.594	0.594	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.793	-0.903	18.127	-13.380	-13.380	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.011	-0.016	21.802	0.643	0.643	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.026	-0.010	22.663	0.624	0.624	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.003	0.010	24.945	0.525	0.525	0.000	0.000	0.000	0.000
64	A	67	PRO	0	0.024	0.033	23.939	-0.503	-0.503	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.032	-0.010	18.391	-0.549	-0.549	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.889	0.955	19.811	13.801	13.801	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.031	0.006	17.610	-0.853	-0.853	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.018	0.019	17.594	0.432	0.432	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.005	0.000	16.514	-1.018	-1.018	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.858	0.918	8.692	29.324	29.324	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.009	0.008	15.322	-0.336	-0.336	0.000	0.000	0.000	0.000
72	A	75	HIS	0	0.046	0.006	13.069	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.017	0.013	13.865	-0.953	-0.953	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.911	-0.962	10.399	-23.906	-23.906	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.035	-0.002	8.937	-3.785	-3.785	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.082	0.041	6.242	-2.711	-2.711	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.011	0.001	6.325	3.768	3.768	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.006	0.013	5.201	3.085	3.085	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.000	-0.010	7.236	4.323	4.323	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.009	-0.001	10.409	2.580	2.580	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.001	0.005	8.223	1.840	1.840	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.004	-0.004	11.089	2.009	2.009	0.000	0.000	0.000	0.000
87	A	90	MET	0	-0.076	-0.014	13.443	1.488	1.488	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.016	-0.023	15.294	1.544	1.544	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.010	0.003	15.212	1.150	1.150	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.882	0.947	17.530	16.918	16.918	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.001	-0.011	19.465	0.993	0.993	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.036	-0.029	20.873	1.023	1.023	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.014	-0.002	21.833	0.816	0.816	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.003	-0.008	23.432	0.626	0.626	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.021	0.018	25.360	0.430	0.430	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.017	0.005	24.151	0.377	0.377	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.017	0.012	25.995	-0.299	-0.299	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.003	-0.013	22.694	0.020	0.020	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.069	0.039	20.582	-0.178	-0.178	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.001	0.000	16.408	0.110	0.110	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.006	-0.015	15.358	-0.267	-0.267	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.793	0.900	11.886	21.069	21.069	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.016	0.019	14.214	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.024	-0.011	12.278	-0.453	-0.453	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.043	0.013	14.292	0.532	0.532	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.784	0.895	9.726	25.558	25.558	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.001	-0.003	14.561	0.944	0.944	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.880	-0.935	17.482	-15.405	-15.405	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.007	-0.007	19.118	0.715	0.715	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.886	0.941	22.104	14.093	14.093	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.946	0.979	22.773	13.437	13.437	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.002	0.015	23.194	0.190	0.190	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.013	-0.038	26.686	0.107	0.107	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.025	-0.011	29.034	-0.531	-0.531	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.835	0.911	30.417	9.566	9.566	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.778	-0.877	27.357	-10.949	-10.949	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.009	-0.001	23.484	-0.452	-0.452	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.831	-0.882	26.073	-10.018	-10.018	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.892	-0.952	28.021	-10.545	-10.545	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.002	0.007	20.672	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.036	-0.039	23.623	-0.627	-0.627	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.718	0.819	24.811	9.639	9.639	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.033	0.007	25.465	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	127	TYR	0	-0.035	-0.047	16.885	0.015	0.015	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.004	-0.003	22.440	-0.193	-0.193	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.851	0.900	24.582	10.740	10.740	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.022	0.003	22.413	0.202	0.202	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.009	-0.019	19.317	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.007	0.018	22.478	0.021	0.021	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.018	-0.013	24.240	0.220	0.220	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.043	-0.027	19.494	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.032	0.003	22.152	-0.464	-0.464	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.058	0.013	24.616	0.526	0.526	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.892	-0.937	27.192	-10.269	-10.269	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.029	0.015	29.253	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.052	-0.025	24.329	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.768	-0.851	20.205	-16.298	-16.298	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.007	0.037	23.051	0.269	0.269	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.011	-0.007	20.547	-0.419	-0.419	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.021	0.009	20.974	0.725	0.725	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.018	0.012	20.627	-0.627	-0.627	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.830	-0.912	15.307	-20.398	-20.398	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.023	-0.029	14.138	0.654	0.654	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.012	0.014	17.308	0.374	0.374	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.053	-0.033	19.166	0.752	0.752	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.047	-0.003	21.486	0.369	0.369	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.058	0.024	24.717	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.038	0.025	27.928	0.346	0.346	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.003	0.002	23.000	0.093	0.093	0.000	0.000	0.000	0.000
150	A	153	MET	0	-0.027	-0.005	22.507	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.020	0.009	26.809	0.176	0.176	0.000	0.000	0.000	0.000
152	A	155	TRP	0	-0.030	-0.004	27.196	0.066	0.066	0.000	0.000	0.000	0.000
153	A	156	MET	0	-0.056	-0.012	21.719	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.006	0.011	27.676	0.073	0.073	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.783	-0.864	30.484	-8.891	-8.891	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.827	-0.896	28.826	-9.856	-9.856	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.002	-0.025	27.981	0.347	0.347	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.012	-0.023	30.611	0.237	0.237	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.844	0.929	33.688	9.383	9.383	0.000	0.000	0.000	0.000
160	A	163	ILE	0	-0.048	-0.012	29.907	0.151	0.151	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.872	0.947	31.873	9.715	9.715	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.026	0.028	35.318	0.212	0.212	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.034	-0.025	35.744	0.191	0.191	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.004	-0.001	36.616	-0.360	-0.360	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.005	0.004	32.133	0.076	0.076	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.016	0.017	32.452	-0.366	-0.366	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.046	0.010	31.198	-0.234	-0.234	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.022	-0.002	27.151	-0.342	-0.342	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.033	0.000	23.240	-0.641	-0.641	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.031	0.001	25.002	0.290	0.290	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.024	-0.044	25.444	-0.488	-0.488	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.752	0.881	27.557	10.078	10.078	0.000	0.000	0.000	0.000
173	A	176	PRO	0	0.002	-0.005	29.789	0.060	0.060	0.000	0.000	0.000	0.000
174	A	177	PRO	0	-0.012	-0.006	32.963	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.868	-0.934	35.973	-8.521	-8.521	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.035	-0.008	33.229	0.112	0.112	0.000	0.000	0.000	0.000
177	A	180	TRP	0	0.039	-0.008	34.303	-0.387	-0.387	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.027	0.038	33.059	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	182	ASN	0	0.006	-0.038	33.022	0.230	0.230	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.031	0.001	33.313	-0.304	-0.304	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.024	0.019	32.947	-0.193	-0.193	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.888	0.944	27.857	10.309	10.309	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.881	-0.918	29.043	-9.496	-9.496	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.016	-0.050	29.985	-0.375	-0.375	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.035	0.023	28.351	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.022	-0.024	23.811	0.096	0.096	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.039	0.027	27.060	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.014	0.006	29.444	0.149	0.149	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.007	0.003	28.826	0.161	0.161	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.022	0.006	26.204	0.060	0.060	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.010	0.005	28.956	0.158	0.158	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.024	0.005	32.505	0.213	0.213	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.015	-0.013	29.129	0.160	0.160	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.003	-0.007	31.116	0.127	0.127	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.793	0.876	32.491	8.620	8.620	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.798	-0.880	34.092	-8.205	-8.205	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.001	0.000	30.231	0.174	0.174	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.039	0.006	34.226	0.159	0.159	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.821	0.894	36.981	8.289	8.289	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.818	0.912	35.320	8.894	8.894	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.014	0.014	33.667	0.019	0.019	0.000	0.000	0.000	0.000
202	A	205	TRP	0	-0.039	-0.036	35.521	0.131	0.131	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.021	0.030	41.349	0.193	0.193	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.005	-0.017	42.037	0.074	0.074	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.012	-0.013	36.254	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.914	-0.950	40.452	-6.984	-6.984	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.028	-0.014	43.705	0.059	0.059	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.846	0.945	38.621	7.741	7.741	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.004	-0.007	39.045	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.010	-0.013	33.338	-0.227	-0.227	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.020	0.017	32.759	0.202	0.202	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.029	-0.009	28.911	-0.294	-0.294	0.000	0.000	0.000	0.000
213	A	216	GLN	0	0.028	0.014	23.894	0.100	0.100	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.022	0.010	26.006	-0.516	-0.516	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.016	0.006	27.010	0.078	0.078	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.075	0.031	25.804	0.131	0.131	0.000	0.000	0.000	0.000
217	A	220	ASN	0	-0.053	-0.045	25.980	0.612	0.612	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.032	0.018	23.358	0.342	0.342	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.087	0.050	26.642	0.363	0.363	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.787	0.880	28.570	10.427	10.427	0.000	0.000	0.000	0.000
221	A	224	TRP	0	0.007	0.003	30.207	0.472	0.472	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.030	-0.024	29.023	0.121	0.121	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.007	-0.011	31.622	0.255	0.255	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.012	-0.014	34.315	0.236	0.236	0.000	0.000	0.000	0.000
225	A	228	TRP	0	0.002	-0.018	33.803	0.331	0.331	0.000	0.000	0.000	0.000
226	A	229	LEU	0	0.013	0.011	33.305	0.125	0.125	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.898	-0.943	36.618	-7.427	-7.427	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.787	0.893	39.605	7.677	7.677	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.085	-0.019	35.594	0.021	0.021	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.040	0.032	40.694	0.063	0.063	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.030	-0.003	38.221	0.079	0.079	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.911	0.945	39.846	7.191	7.191	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.011	0.005	35.750	-0.174	-0.174	0.000	0.000	0.000	0.000
234	A	237	ILE	0	-0.010	-0.001	37.860	0.206	0.206	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.006	-0.005	35.197	0.087	0.087	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.007	0.003	32.923	-0.225	-0.225	0.000	0.000	0.000	0.000
237	A	240	SER	0	0.017	0.011	29.161	0.136	0.136	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.830	-0.915	28.344	-11.364	-11.364	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.002	-0.014	24.401	0.053	0.053	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.024	-0.010	28.111	-0.186	-0.186	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.030	0.008	31.847	0.137	0.137	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.031	-0.026	32.345	-0.302	-0.302	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.017	0.029	34.617	0.260	0.260	0.000	0.000	0.000	0.000
244	A	247	TYR	0	0.018	0.001	37.198	-0.222	-0.222	0.000	0.000	0.000	0.000
245	A	248	ARG	1	0.877	0.912	39.501	7.258	7.258	0.000	0.000	0.000	0.000
246	A	249	LYS	1	0.966	1.007	42.430	7.104	7.104	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.882	-0.959	44.188	-6.867	-6.867	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.018	0.004	42.188	0.048	0.048	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.034	0.000	37.801	0.142	0.142	0.000	0.000	0.000	0.000
250	A	253	ASN	0	0.035	0.015	41.645	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.022	-0.005	37.706	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.804	-0.896	39.312	-7.548	-7.548	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.061	-0.033	40.751	0.029	0.029	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.009	0.004	34.655	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.008	0.004	37.438	0.026	0.026	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.884	0.941	39.107	7.075	7.075	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.030	-0.005	38.373	0.109	0.109	0.000	0.000	0.000	0.000
258	A	261	LYS	1	0.883	0.928	35.479	8.409	8.409	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.012	-0.004	33.039	0.100	0.100	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.018	0.007	34.058	-0.114	-0.114	0.000	0.000	0.000	0.000
261	A	264	THR	0	0.029	-0.003	30.821	-0.165	-0.165	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.049	0.043	29.458	0.061	0.061	0.000	0.000	0.000	0.000
263	A	266	PRO	0	0.013	0.008	29.392	0.282	0.282	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.068	0.025	32.070	0.243	0.243	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.025	-0.013	32.974	0.305	0.305	0.000	0.000	0.000	0.000
266	A	269	VAL	0	-0.032	-0.001	32.623	0.229	0.229	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.847	-0.922	35.834	-8.411	-8.411	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.002	0.010	38.426	0.307	0.307	0.000	0.000	0.000	0.000
269	A	272	PHE	0	-0.026	-0.042	36.052	0.214	0.214	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.016	-0.008	39.734	0.063	0.063	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.056	-0.015	42.268	0.205	0.205	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.869	0.919	43.903	6.981	6.981	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.797	-0.874	43.045	-7.135	-7.135	0.000	0.000	0.000	0.000
274	A	277	ASN	0	0.005	0.005	44.662	-0.143	-0.143	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.013	-0.006	40.883	0.041	0.041	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.915	-0.962	42.357	-7.121	-7.121	0.000	0.000	0.000	0.000
277	A	280	PHE	0	-0.048	-0.023	35.945	-0.213	-0.213	0.000	0.000	0.000	0.000
278	A	281	VAL	0	-0.025	-0.005	35.345	0.134	0.134	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.955	0.961	36.126	7.583	7.583	0.000	0.000	0.000	0.000
280	A	283	ASN	0	0.032	-0.006	31.849	-0.301	-0.301	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.004	0.020	28.672	0.176	0.176	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.844	-0.933	27.173	-11.887	-11.887	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.062	-0.034	29.883	0.042	0.042	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.003	-0.008	28.835	0.167	0.167	0.000	0.000	0.000	0.000
285	A	288	PHE	0	-0.012	0.010	25.251	0.067	0.067	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.952	0.968	30.379	9.129	9.129	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.013	0.002	33.879	0.313	0.313	0.000	0.000	0.000	0.000
288	A	291	ASP	-1	-0.835	-0.895	35.526	-8.328	-8.328	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.041	-0.017	33.961	0.208	0.208	0.000	0.000	0.000	0.000
290	A	293	ASP	-1	-0.825	-0.899	36.167	-8.193	-8.193	0.000	0.000	0.000	0.000
291	A	294	ILE	0	-0.017	-0.018	31.733	-0.227	-0.227	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.025	0.012	25.982	0.093	0.093	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.006	-0.002	27.214	-0.262	-0.262	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.024	0.026	22.892	0.072	0.072	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.033	-0.030	23.615	-0.437	-0.437	0.000	0.000	0.000	0.000
296	A	299	ALA	0	-0.038	-0.014	22.636	0.148	0.148	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.005	0.000	18.094	-0.208	-0.208	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.868	-0.941	13.442	-19.775	-19.775	0.000	0.000	0.000	0.000
299	A	302	ASN	0	-0.065	-0.036	12.948	0.481	0.481	0.000	0.000	0.000	0.000
300	A	303	VAL	0	-0.028	0.013	17.151	0.648	0.648	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.002	0.011	20.879	0.781	0.781	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.882	0.887	19.154	13.561	13.561	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.054	0.032	21.573	0.626	0.626	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.884	-0.918	22.750	-13.248	-13.248	0.000	0.000	0.000	0.000
305	A	308	ASN	0	0.018	-0.003	24.347	0.242	0.242	0.000	0.000	0.000	0.000
306	A	309	ALA	0	0.035	0.019	24.944	0.410	0.410	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.007	0.001	26.916	0.323	0.323	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.063	-0.032	29.972	0.422	0.422	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.020	0.008	27.615	0.247	0.247	0.000	0.000	0.000	0.000
310	A	313	LYS	1	0.877	0.922	30.994	8.434	8.434	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.027	0.013	31.310	0.187	0.187	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.882	0.934	32.761	8.256	8.256	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.015	-0.002	30.855	-0.071	-0.071	0.000	0.000	0.000	0.000
314	A	317	VAL	0	0.021	0.011	25.681	0.043	0.043	0.000	0.000	0.000	0.000
315	A	318	VAL	0	-0.007	-0.011	26.700	-0.186	-0.186	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.724	-0.831	20.841	-15.298	-15.298	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.038	0.011	23.011	-0.130	-0.130	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.027	-0.008	19.335	-0.177	-0.177	0.000	0.000	0.000	0.000
319	A	322	ASN	0	-0.006	-0.030	15.460	0.578	0.578	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.049	0.020	15.197	-0.415	-0.415	0.000	0.000	0.000	0.000
321	A	324	PRO	0	-0.058	-0.009	16.259	-0.323	-0.323	0.000	0.000	0.000	0.000
322	A	325	THR	0	-0.016	-0.028	19.219	0.522	0.522	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.005	0.009	16.664	-1.035	-1.035	0.000	0.000	0.000	0.000
324	A	327	PRO	0	0.017	-0.017	15.773	0.985	0.985	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.892	-0.955	18.904	-12.967	-12.967	0.000	0.000	0.000	0.000
326	A	329	ALA	0	0.012	0.018	21.206	0.741	0.741	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.809	-0.901	21.436	-14.044	-14.044	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.927	0.972	23.324	12.557	12.557	0.000	0.000	0.000	0.000
329	A	332	ILE	0	0.055	0.024	25.267	0.574	0.574	0.000	0.000	0.000	0.000
330	A	333	LEU	0	-0.046	-0.021	24.995	0.496	0.496	0.000	0.000	0.000	0.000
331	A	334	TYR	0	0.022	-0.006	25.751	0.532	0.532	0.000	0.000	0.000	0.000
332	A	335	GLU	-1	-1.005	-0.996	29.168	-10.488	-10.488	0.000	0.000	0.000	0.000
333	A	336	ARG	1	0.825	0.905	30.609	10.449	10.449	0.000	0.000	0.000	0.000
334	A	337	GLY	0	-0.025	-0.007	32.717	0.282	0.282	0.000	0.000	0.000	0.000
335	A	338	VAL	0	-0.058	-0.010	29.688	0.156	0.156	0.000	0.000	0.000	0.000
336	A	339	VAL	0	-0.019	-0.003	29.427	-0.319	-0.319	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.028	0.009	23.361	0.099	0.099	0.000	0.000	0.000	0.000
338	A	341	VAL	0	0.008	-0.003	26.148	-0.092	-0.092	0.000	0.000	0.000	0.000
339	A	342	PRO	0	-0.022	-0.011	21.119	-0.200	-0.200	0.000	0.000	0.000	0.000
340	A	343	ASP	-1	-0.741	-0.854	17.202	-17.288	-17.288	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.105	-0.063	17.342	0.326	0.326	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.002	0.001	20.261	0.326	0.326	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.032	0.007	24.104	0.367	0.367	0.000	0.000	0.000	0.000
344	A	347	ASN	0	-0.012	-0.002	19.407	0.238	0.238	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.006	-0.009	23.019	-0.290	-0.290	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.027	0.018	23.954	0.146	0.146	0.000	0.000	0.000	0.000
347	A	350	GLY	0	0.033	0.012	24.869	0.296	0.296	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.018	-0.007	21.411	0.033	0.033	0.000	0.000	0.000	0.000
349	A	352	ILE	0	0.030	0.028	24.206	0.190	0.190	0.000	0.000	0.000	0.000
350	A	353	MET	0	0.012	0.010	27.731	0.354	0.354	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.090	-0.052	24.924	0.076	0.076	0.000	0.000	0.000	0.000
352	A	355	TYR	0	0.021	0.007	27.155	0.136	0.136	0.000	0.000	0.000	0.000
353	A	356	LEU	0	-0.024	-0.013	28.752	0.296	0.296	0.000	0.000	0.000	0.000
354	A	357	GLU	-1	-0.754	-0.870	29.924	-10.552	-10.552	0.000	0.000	0.000	0.000
355	A	358	TRP	0	-0.036	-0.017	28.999	0.189	0.189	0.000	0.000	0.000	0.000
356	A	359	VAL	0	-0.003	-0.005	31.130	0.208	0.208	0.000	0.000	0.000	0.000
357	A	360	GLU	-1	-0.783	-0.879	33.997	-8.715	-8.715	0.000	0.000	0.000	0.000
358	A	361	ASN	0	-0.035	-0.021	32.385	-0.090	-0.090	0.000	0.000	0.000	0.000
359	A	362	LEU	0	-0.019	0.002	32.031	0.196	0.196	0.000	0.000	0.000	0.000
360	A	363	GLN	0	-0.056	-0.026	35.816	0.100	0.100	0.000	0.000	0.000	0.000
361	A	364	TRP	0	-0.051	-0.028	38.546	0.227	0.227	0.000	0.000	0.000	0.000
362	A	365	TYR	0	-0.041	-0.011	39.645	0.264	0.264	0.000	0.000	0.000	0.000
363	A	366	ILE	0	-0.007	0.008	37.358	-0.152	-0.152	0.000	0.000	0.000	0.000
364	A	367	TRP	0	-0.021	-0.018	35.433	0.132	0.132	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.777	-0.878	39.885	-7.546	-7.546	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.814	-0.902	38.324	-8.363	-8.363	0.000	0.000	0.000	0.000
367	A	370	GLU	-1	-0.964	-0.963	39.057	-7.270	-7.270	0.000	0.000	0.000	0.000
368	A	371	GLU	-1	-0.801	-0.895	40.532	-7.842	-7.842	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.026	-0.022	34.783	-0.234	-0.234	0.000	0.000	0.000	0.000
370	A	373	ARG	1	0.886	0.937	35.802	7.780	7.780	0.000	0.000	0.000	0.000
371	A	374	LYS	1	0.930	0.970	36.494	7.088	7.088	0.000	0.000	0.000	0.000
372	A	375	ARG	1	0.820	0.910	35.707	8.027	8.027	0.000	0.000	0.000	0.000
373	A	376	LEU	0	-0.019	-0.006	29.957	-0.232	-0.232	0.000	0.000	0.000	0.000
374	A	377	GLU	-1	-0.822	-0.899	32.586	-8.643	-8.643	0.000	0.000	0.000	0.000
375	A	378	ASN	0	0.000	-0.009	34.563	-0.109	-0.109	0.000	0.000	0.000	0.000
376	A	379	ILE	0	-0.009	0.004	29.874	-0.072	-0.072	0.000	0.000	0.000	0.000
377	A	380	MET	0	-0.029	0.006	26.852	-0.247	-0.247	0.000	0.000	0.000	0.000
378	A	381	VAL	0	0.016	-0.002	31.218	-0.144	-0.144	0.000	0.000	0.000	0.000
379	A	382	ASN	0	-0.024	-0.011	32.973	-0.203	-0.203	0.000	0.000	0.000	0.000
380	A	383	ASN	0	0.002	-0.002	27.805	0.004	0.004	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.015	0.008	29.295	-0.227	-0.227	0.000	0.000	0.000	0.000
382	A	385	GLU	-1	-0.823	-0.906	30.759	-8.697	-8.697	0.000	0.000	0.000	0.000
383	A	386	ARG	1	0.828	0.912	27.286	11.027	11.027	0.000	0.000	0.000	0.000
384	A	387	VAL	0	0.024	0.016	26.104	-0.053	-0.053	0.000	0.000	0.000	0.000
385	A	388	TYR	0	0.006	-0.010	28.801	-0.068	-0.068	0.000	0.000	0.000	0.000
386	A	389	LYS	1	0.852	0.911	31.763	8.794	8.794	0.000	0.000	0.000	0.000
387	A	390	ARG	1	0.791	0.880	28.004	11.085	11.085	0.000	0.000	0.000	0.000
388	A	391	TRP	0	0.000	-0.024	28.397	0.072	0.072	0.000	0.000	0.000	0.000
389	A	392	GLN	0	-0.027	0.005	30.056	0.091	0.091	0.000	0.000	0.000	0.000
390	A	393	ARG	1	0.900	0.962	32.529	9.071	9.071	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.787	-0.867	29.662	-10.234	-10.234	0.000	0.000	0.000	0.000
392	A	395	LYS	1	0.939	0.949	31.364	9.271	9.271	0.000	0.000	0.000	0.000
393	A	396	GLY	0	-0.023	-0.013	29.498	-0.163	-0.163	0.000	0.000	0.000	0.000
394	A	397	TRP	0	0.036	0.024	26.066	-0.469	-0.469	0.000	0.000	0.000	0.000
395	A	398	THR	0	-0.001	0.005	23.122	0.403	0.403	0.000	0.000	0.000	0.000
396	A	399	MET	0	0.041	0.004	25.436	-0.046	-0.046	0.000	0.000	0.000	0.000
397	A	400	ARG	1	0.751	0.851	18.322	15.639	15.639	0.000	0.000	0.000	0.000
398	A	401	ASP	-1	-0.765	-0.863	21.230	-14.898	-14.898	0.000	0.000	0.000	0.000
399	A	402	ALA	0	0.023	0.022	22.547	-0.041	-0.041	0.000	0.000	0.000	0.000
400	A	403	ALA	0	-0.001	0.008	22.292	0.147	0.147	0.000	0.000	0.000	0.000
401	A	404	ILE	0	-0.025	0.004	17.436	-0.151	-0.151	0.000	0.000	0.000	0.000
402	A	405	VAL	0	0.012	0.010	20.304	-0.109	-0.109	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.047	-0.043	22.842	0.388	0.388	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.038	-0.007	20.054	0.237	0.237	0.000	0.000	0.000	0.000
405	A	408	LEU	0	0.002	0.009	17.314	-0.079	-0.079	0.000	0.000	0.000	0.000
406	A	409	GLU	-1	-0.848	-0.907	21.157	-10.944	-10.944	0.000	0.000	0.000	0.000
407	A	410	ARG	1	0.807	0.893	24.815	12.275	12.275	0.000	0.000	0.000	0.000
408	A	411	ILE	0	-0.010	-0.008	18.906	0.169	0.169	0.000	0.000	0.000	0.000
409	A	412	TYR	0	0.036	0.020	22.976	0.135	0.135	0.000	0.000	0.000	0.000
410	A	413	ASN	0	0.019	-0.002	24.193	0.291	0.291	0.000	0.000	0.000	0.000
411	A	414	ALA	0	0.004	0.009	25.256	0.332	0.332	0.000	0.000	0.000	0.000
412	A	415	MET	0	-0.041	-0.020	19.062	0.101	0.101	0.000	0.000	0.000	0.000
413	A	416	LYS	1	0.853	0.917	25.330	11.135	11.135	0.000	0.000	0.000	0.000
414	A	417	ILE	0	-0.017	-0.006	28.306	0.302	0.302	0.000	0.000	0.000	0.000
415	A	418	ARG	1	0.819	0.912	26.121	11.730	11.730	0.000	0.000	0.000	0.000
416	A	419	GLY	0	0.018	0.021	29.030	0.045	0.045	0.000	0.000	0.000	0.000
417	A	420	TRP	0	-0.072	-0.061	20.705	-0.467	-0.467	0.000	0.000	0.000	0.000
418	A	421	ILE	-1	-0.829	-0.880	22.484	-11.645	-11.645	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)