FMO DATABASE

FMODB ID: 1VMZZ

Calculation Name: 1DP4-A-Xray549

Preferred Name: Atrial natriuretic peptide receptor A

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | sulfate ion | chloride ion

Ligand 3-letter code: NAG | SO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DP4

Chain ID: A

ChEMBL ID: CHEMBL5277

UniProt ID: P18910

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7700879.924246
FMO2-HF: Nuclear repulsion	7536296.925421
FMO2-HF: Total energy	-164582.998825
FMO2-MP2: Total energy	-165068.047854

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-60.013	-53.962	9.568	-7.007	-8.611	-0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.898

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	3	LEU	0	0.011	0.009	3.821	5.077	6.410	-0.015	-0.556	-0.762	-0.003
43	A	43	GLY	0	0.019	0.013	4.394	-0.142	0.083	-0.001	-0.105	-0.120	0.000
44	A	44	TRP	0	-0.057	-0.040	1.988	-54.439	-50.351	9.582	-6.339	-7.330	-0.082
45	A	45	THR	0	-0.032	-0.019	3.222	13.200	13.605	0.002	-0.007	-0.399	0.000
4	A	4	THR	0	0.002	-0.002	6.507	3.397	3.397	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.017	0.003	8.987	1.533	1.533	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.029	0.014	12.587	0.328	0.328	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.037	-0.021	15.554	0.725	0.725	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.016	0.016	18.881	0.338	0.338	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.031	-0.015	22.178	0.537	0.537	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.024	-0.005	24.918	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	0.000	22.480	-0.182	-0.182	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.067	-0.044	26.325	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.010	0.029	29.771	0.264	0.264	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.039	0.030	30.601	-0.230	-0.230	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.033	-0.029	32.242	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.041	0.018	31.161	0.168	0.168	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.009	-0.017	31.585	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.040	0.004	27.168	-0.311	-0.311	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.000	-0.022	26.729	-0.330	-0.330	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.063	0.036	18.327	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.025	0.011	24.726	-0.353	-0.353	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.863	0.935	26.990	10.330	10.330	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.003	-0.018	21.793	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.023	20.840	-0.694	-0.694	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.001	0.004	20.631	-0.783	-0.783	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.008	21.944	-0.328	-0.328	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.013	-0.003	16.522	-0.516	-0.516	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.811	-0.887	17.171	-17.097	-17.097	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.005	-0.003	17.713	-0.607	-0.607	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.002	0.009	17.483	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	-0.016	12.197	-0.885	-0.885	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.024	-0.002	13.794	-1.325	-1.325	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.928	0.968	16.141	14.981	14.981	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.006	0.001	10.626	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.925	0.966	9.629	25.820	25.820	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.037	-0.017	12.733	-0.148	-0.148	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.807	0.871	13.764	19.844	19.844	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.025	0.008	11.033	-1.484	-1.484	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.823	-0.867	11.017	-21.372	-21.372	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.032	-0.020	11.673	0.225	0.225	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.035	-0.017	7.022	-2.230	-2.230	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.062	0.030	6.354	-6.484	-6.484	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.000	0.015	5.495	-3.033	-3.033	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.890	0.956	7.122	33.406	33.406	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.011	0.003	9.802	0.203	0.203	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.014	0.006	12.352	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	-0.008	15.025	0.400	0.400	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.076	0.041	18.834	0.231	0.231	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.000	-0.008	21.912	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.021	0.005	25.447	0.045	0.045	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.793	-0.880	27.315	-10.373	-10.373	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.062	0.021	30.107	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.024	-0.007	32.793	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.025	0.001	34.857	0.140	0.140	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.030	0.031	33.567	0.129	0.129	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.020	-0.009	34.439	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.142	-0.044	27.987	0.244	0.244	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.006	-0.002	30.991	0.287	0.287	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.785	-0.892	30.401	-9.602	-9.602	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.035	-0.019	30.629	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	-0.014	29.134	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.017	0.017	25.946	-0.425	-0.425	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.010	-0.006	24.543	-0.611	-0.611	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.012	24.372	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.054	0.034	22.829	-0.466	-0.466	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.018	-0.021	20.295	-0.786	-0.786	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.030	-0.016	19.496	-0.821	-0.821	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.876	-0.930	19.937	-13.582	-13.582	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.021	-0.021	16.601	-0.978	-0.978	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.882	0.947	14.149	17.381	17.381	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.036	-0.027	15.322	-0.744	-0.744	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.916	-0.949	15.561	-16.956	-16.956	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.058	-0.041	11.874	-2.689	-2.689	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.055	-0.012	10.367	-2.013	-2.013	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.057	-0.011	10.063	-2.075	-2.075	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	-0.011	8.569	1.069	1.069	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.045	-0.020	10.704	1.194	1.194	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.030	0.013	13.914	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.014	-0.004	17.046	0.253	0.253	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.017	-0.004	19.122	0.353	0.353	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.049	0.010	22.062	-0.275	-0.275	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	0.002	25.291	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.050	0.009	29.997	-0.367	-0.367	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.016	0.002	31.550	-0.125	-0.125	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.030	-0.030	28.016	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.008	-0.016	26.801	-0.348	-0.348	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.022	0.025	27.404	-0.260	-0.260	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.028	0.030	28.504	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.023	0.011	22.483	-0.288	-0.288	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.041	0.012	23.546	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.846	0.930	24.536	10.087	10.087	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.001	-0.001	22.387	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.006	-0.002	19.277	-0.272	-0.272	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.014	0.026	20.167	-0.553	-0.553	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.020	-0.009	22.316	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.054	-0.045	17.685	-0.408	-0.408	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.925	0.971	17.601	14.264	14.264	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.026	-0.007	14.349	-0.947	-0.947	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.006	0.001	14.794	0.825	0.825	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.000	0.018	17.207	-0.631	-0.631	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.013	0.012	16.106	0.544	0.544	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.006	-0.036	20.333	0.034	0.034	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.016	0.010	23.690	0.232	0.232	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.006	-0.011	26.439	0.503	0.503	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.001	0.000	28.176	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.013	0.011	30.027	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.039	0.020	32.698	0.218	0.218	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.026	0.024	33.905	-0.270	-0.270	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.031	0.018	34.656	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.021	-0.003	28.516	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.004	-0.005	29.709	-0.372	-0.372	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.030	0.018	31.606	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.764	0.859	26.332	11.431	11.431	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.893	-0.932	27.729	-10.193	-10.193	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.931	-0.962	29.280	-9.582	-9.582	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.104	-0.075	26.638	-0.282	-0.282	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.067	0.029	23.994	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.043	-0.024	18.228	-0.393	-0.393	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.008	0.016	20.850	-0.614	-0.614	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.007	0.005	21.058	0.530	0.530	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.775	0.859	23.171	10.169	10.169	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.006	-0.013	21.740	0.209	0.209	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.009	-0.006	25.142	0.074	0.074	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.015	-0.001	28.323	0.057	0.057	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.017	0.005	31.515	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.018	0.002	33.342	0.160	0.160	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.015	0.012	34.973	0.237	0.237	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.793	0.889	32.420	9.937	9.937	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.008	0.015	37.234	0.163	0.163	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.054	0.025	40.137	0.234	0.234	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.853	-0.900	38.056	-8.102	-8.102	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.007	0.003	41.086	0.187	0.187	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.019	0.003	42.709	0.188	0.188	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.024	-0.032	44.231	0.224	0.224	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.004	-0.004	44.434	0.157	0.157	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.013	-0.015	46.404	0.169	0.169	0.000	0.000	0.000	0.000
140	A	141	HIS	0	-0.004	0.000	48.851	0.088	0.088	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.881	0.938	46.588	6.913	6.913	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.869	0.946	48.995	6.632	6.632	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.058	-0.033	51.982	0.097	0.097	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.020	0.034	54.589	0.111	0.111	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.053	-0.038	52.208	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.862	-0.930	53.729	-5.729	-5.729	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.041	-0.023	55.536	0.023	0.023	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.114	-0.079	55.670	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.003	0.005	52.156	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.042	-0.007	53.991	0.045	0.045	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.007	-0.009	47.543	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.008	-0.006	50.972	0.029	0.029	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.007	-0.016	46.606	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.036	0.024	47.667	0.124	0.124	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.772	-0.867	42.839	-7.769	-7.769	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.897	0.936	43.265	7.513	7.513	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.003	0.001	45.699	0.036	0.036	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.031	0.001	42.374	0.016	0.016	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.833	-0.912	39.199	-7.909	-7.909	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.838	-0.929	34.161	-9.581	-9.581	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.892	0.969	37.145	7.425	7.425	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.004	0.010	38.025	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.040	-0.017	39.336	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.027	0.013	40.828	0.084	0.084	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.000	-0.011	37.338	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.046	-0.021	39.432	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.008	-0.002	40.805	0.053	0.053	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.895	-0.951	38.677	-8.163	-8.163	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.004	-0.014	39.095	0.013	0.013	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.008	-0.003	39.893	0.028	0.028	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.020	-0.007	42.858	0.092	0.092	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.014	0.007	41.629	0.178	0.178	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.846	0.927	36.678	8.405	8.405	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.015	-0.001	42.428	0.081	0.081	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.829	0.912	45.882	6.483	6.483	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.892	-0.927	40.957	-7.789	-7.789	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.810	0.880	41.335	7.706	7.706	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.037	-0.012	46.073	0.085	0.085	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.023	0.000	49.335	0.136	0.136	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.012	0.031	50.785	0.082	0.082	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.006	-0.009	52.307	-0.102	-0.102	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.008	0.005	48.987	0.035	0.035	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.014	-0.017	52.216	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.009	-0.014	50.226	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.049	-0.038	51.945	0.213	0.213	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.866	-0.911	47.423	-6.818	-6.818	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.064	-0.052	50.878	0.198	0.198	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.065	0.031	50.501	-0.151	-0.151	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.768	-0.866	49.061	-6.587	-6.587	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.030	-0.013	52.496	0.083	0.083	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.846	-0.918	54.263	-5.575	-5.575	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.001	-0.014	56.830	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.872	-0.925	60.090	-5.174	-5.174	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.026	-0.032	54.254	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.040	0.020	57.507	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.007	0.002	60.236	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.845	0.941	55.212	5.885	5.885	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.021	0.020	54.815	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.041	0.020	58.605	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.921	0.968	61.599	5.018	5.018	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.002	-0.002	57.938	0.039	0.039	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.034	0.007	57.657	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.982	0.999	59.801	4.821	4.821	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.780	0.868	62.522	4.881	4.881	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.941	0.972	58.085	5.358	5.358	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.043	0.039	57.541	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.874	0.951	58.239	5.271	5.271	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.056	0.038	52.947	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.048	-0.021	53.972	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.009	-0.017	48.349	-0.098	-0.098	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.007	-0.008	49.763	0.073	0.073	0.000	0.000	0.000	0.000
212	A	214	SER	0	0.022	-0.008	46.889	0.092	0.092	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.039	-0.053	46.775	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.043	0.012	46.836	0.126	0.126	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.838	-0.894	49.853	-6.178	-6.178	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.006	0.012	51.197	0.149	0.149	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.017	0.006	50.977	0.125	0.125	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.776	0.827	53.037	5.805	5.805	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.010	-0.010	55.694	0.159	0.159	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.011	0.004	54.027	0.133	0.133	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.048	-0.006	55.296	0.105	0.105	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.014	-0.004	58.584	0.110	0.110	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.015	-0.008	60.191	0.117	0.117	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.006	0.004	60.291	0.094	0.094	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.006	-0.003	62.314	0.083	0.083	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.069	-0.032	64.498	0.093	0.093	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.024	-0.010	65.153	0.086	0.086	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.019	-0.007	67.179	0.039	0.039	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.091	-0.041	62.660	0.009	0.009	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.013	-0.021	62.924	-0.106	-0.106	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.014	-0.020	60.974	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.930	-0.933	61.854	-4.890	-4.890	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.927	-0.962	63.874	-4.923	-4.923	0.000	0.000	0.000	0.000
234	A	236	TYR	0	-0.052	-0.039	59.671	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.003	0.000	54.430	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	PHE	0	-0.007	-0.009	54.477	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.046	0.008	49.154	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.034	-0.017	48.121	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.012	-0.024	44.325	-0.112	-0.112	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.730	-0.825	43.721	-7.552	-7.552	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.032	0.011	38.446	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.008	-0.021	33.942	-0.216	-0.216	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.032	0.016	39.314	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.056	-0.042	40.681	-0.154	-0.154	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.052	-0.058	43.819	0.169	0.169	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.060	-0.022	44.950	0.198	0.198	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.971	0.992	45.307	6.439	6.439	0.000	0.000	0.000	0.000
248	A	250	SER	0	0.066	0.026	39.370	0.026	0.026	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.005	-0.008	40.474	0.155	0.155	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.009	-0.007	42.277	0.232	0.232	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.007	0.012	44.842	0.144	0.144	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.013	-0.004	46.201	0.014	0.014	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.037	-0.001	49.403	0.174	0.174	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.009	-0.012	50.037	-0.102	-0.102	0.000	0.000	0.000	0.000
255	A	257	GLN	0	0.024	0.015	46.015	0.091	0.091	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.947	0.980	51.021	5.870	5.870	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.024	0.032	50.356	0.030	0.030	0.000	0.000	0.000	0.000
258	A	260	TRP	0	-0.015	-0.009	52.147	0.026	0.026	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.951	-0.969	55.041	-5.739	-5.739	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.727	0.818	52.319	6.058	6.058	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.019	0.016	56.888	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.763	-0.843	59.762	-5.379	-5.379	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.011	0.000	61.662	0.077	0.077	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.048	-0.043	61.563	0.132	0.132	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.734	-0.860	59.401	-5.562	-5.562	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.921	0.963	61.597	4.797	4.797	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.077	0.032	63.892	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.019	0.026	58.748	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.833	0.905	59.386	5.240	5.240	0.000	0.000	0.000	0.000
270	A	272	GLN	0	0.021	0.001	60.437	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.007	0.000	60.230	0.004	0.004	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.008	-0.024	53.034	-0.063	-0.063	0.000	0.000	0.000	0.000
273	A	275	GLN	0	-0.004	0.005	57.212	-0.051	-0.051	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.006	0.004	58.932	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	ALA	0	-0.048	-0.010	54.078	-0.065	-0.065	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.769	0.869	51.180	5.980	5.980	0.000	0.000	0.000	0.000
277	A	279	ILE	0	-0.010	0.001	46.256	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.030	-0.002	43.070	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.001	-0.001	41.152	0.025	0.025	0.000	0.000	0.000	0.000
280	A	282	TYR	0	0.023	-0.009	35.885	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.810	0.912	37.083	8.727	8.727	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.864	-0.952	36.292	-9.176	-9.176	0.000	0.000	0.000	0.000
283	A	285	PRO	0	-0.062	-0.032	32.335	0.117	0.117	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.818	-0.899	34.862	-8.604	-8.604	0.000	0.000	0.000	0.000
285	A	287	ASN	0	-0.086	-0.049	30.146	0.276	0.276	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.034	0.004	32.434	-0.073	-0.073	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.847	-0.933	27.593	-10.712	-10.712	0.000	0.000	0.000	0.000
288	A	290	TYR	0	-0.002	0.009	28.800	-0.545	-0.545	0.000	0.000	0.000	0.000
289	A	291	LEU	0	0.006	0.002	30.648	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.841	-0.903	28.622	-10.449	-10.449	0.000	0.000	0.000	0.000
291	A	293	PHE	0	0.012	-0.005	23.798	-0.244	-0.244	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.010	-0.001	28.047	-0.171	-0.171	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.855	0.934	30.872	9.741	9.741	0.000	0.000	0.000	0.000
294	A	296	GLN	0	-0.021	-0.028	25.746	-0.181	-0.181	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.026	-0.007	25.740	-0.261	-0.261	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.821	0.899	27.433	9.236	9.236	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.002	0.006	28.615	0.046	0.046	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.051	-0.019	21.559	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.013	-0.005	26.128	-0.235	-0.235	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.930	-0.949	27.803	-9.756	-9.756	0.000	0.000	0.000	0.000
301	A	303	LYS	1	0.927	0.960	25.534	11.635	11.635	0.000	0.000	0.000	0.000
302	A	304	LYS	1	0.771	0.859	19.747	15.403	15.403	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.029	-0.017	21.339	-0.276	-0.276	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.036	0.006	27.240	0.345	0.345	0.000	0.000	0.000	0.000
305	A	307	PHE	0	-0.019	-0.021	30.212	0.332	0.332	0.000	0.000	0.000	0.000
306	A	308	THR	0	0.055	0.030	31.521	-0.167	-0.167	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.049	-0.021	29.832	0.070	0.070	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.878	-0.939	33.263	-8.244	-8.244	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.842	-0.904	35.429	-9.207	-9.207	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.001	-0.011	36.598	0.262	0.262	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.065	0.044	35.600	-0.325	-0.325	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.900	0.956	34.214	8.425	8.425	0.000	0.000	0.000	0.000
313	A	315	ASN	0	0.001	-0.016	31.237	-0.485	-0.485	0.000	0.000	0.000	0.000
314	A	316	ILE	0	0.038	0.020	29.973	-0.434	-0.434	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.017	0.008	28.145	-0.366	-0.366	0.000	0.000	0.000	0.000
316	A	318	PRO	0	-0.004	0.004	25.753	-0.532	-0.532	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.020	0.014	24.635	-0.661	-0.661	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.022	-0.004	24.791	-0.383	-0.383	0.000	0.000	0.000	0.000
319	A	321	PHE	0	-0.015	-0.001	21.556	-0.277	-0.277	0.000	0.000	0.000	0.000
320	A	322	HIS	0	-0.045	-0.027	20.357	-1.136	-1.136	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.742	-0.842	19.879	-14.069	-14.069	0.000	0.000	0.000	0.000
322	A	324	GLY	0	0.013	-0.002	20.862	-0.318	-0.318	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.000	0.006	14.203	-0.645	-0.645	0.000	0.000	0.000	0.000
324	A	326	LEU	0	-0.024	-0.021	15.874	-1.220	-1.220	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.002	0.016	16.935	-0.577	-0.577	0.000	0.000	0.000	0.000
326	A	328	TYR	0	0.088	0.017	11.260	-0.954	-0.954	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.018	-0.008	11.724	-1.195	-1.195	0.000	0.000	0.000	0.000
328	A	330	GLN	0	-0.060	-0.015	12.899	-1.418	-1.418	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.023	0.014	15.093	-0.327	-0.327	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.026	0.011	8.808	-0.246	-0.246	0.000	0.000	0.000	0.000
331	A	333	THR	0	-0.040	-0.023	10.990	-2.031	-2.031	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.772	-0.849	11.962	-16.842	-16.842	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.030	-0.017	12.049	1.155	1.155	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.042	-0.015	6.665	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	337	ALA	0	-0.043	-0.016	10.600	0.501	0.501	0.000	0.000	0.000	0.000
336	A	338	GLN	0	-0.042	-0.015	13.687	1.409	1.409	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.013	0.004	12.782	1.032	1.032	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.024	0.029	12.262	0.328	0.328	0.000	0.000	0.000	0.000
339	A	341	THR	0	-0.045	-0.046	7.291	-4.195	-4.195	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.024	-0.003	5.652	2.777	2.777	0.000	0.000	0.000	0.000
341	A	343	THR	0	0.023	0.005	8.320	0.842	0.842	0.000	0.000	0.000	0.000
342	A	344	ASP	-1	-0.861	-0.904	10.819	-20.048	-20.048	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.009	-0.019	13.567	0.698	0.698	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.900	-0.939	15.545	-13.498	-13.498	0.000	0.000	0.000	0.000
345	A	347	ASN	0	-0.006	0.004	15.638	-0.056	-0.056	0.000	0.000	0.000	0.000
346	A	348	ILE	0	0.047	0.021	11.530	0.343	0.343	0.000	0.000	0.000	0.000
347	A	349	THR	0	0.009	-0.022	15.894	0.526	0.526	0.000	0.000	0.000	0.000
348	A	350	GLN	0	-0.021	-0.016	19.266	0.252	0.252	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.835	0.922	16.361	17.948	17.948	0.000	0.000	0.000	0.000
350	A	352	MET	0	-0.037	0.002	17.720	-0.245	-0.245	0.000	0.000	0.000	0.000
351	A	353	TRP	0	0.015	0.003	20.808	0.734	0.734	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.092	-0.059	24.277	0.360	0.360	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.797	0.873	19.209	15.505	15.505	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.008	-0.002	25.898	-0.051	-0.051	0.000	0.000	0.000	0.000
355	A	357	PHE	0	-0.017	-0.020	19.495	-0.420	-0.420	0.000	0.000	0.000	0.000
356	A	358	GLN	0	0.024	0.007	24.484	0.658	0.658	0.000	0.000	0.000	0.000
357	A	359	GLY	0	0.001	0.001	23.795	-0.731	-0.731	0.000	0.000	0.000	0.000
358	A	360	VAL	0	-0.043	-0.037	24.368	0.432	0.432	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.088	-0.047	26.662	0.574	0.574	0.000	0.000	0.000	0.000
360	A	362	GLY	0	0.051	0.040	28.720	0.357	0.357	0.000	0.000	0.000	0.000
361	A	363	TYR	0	-0.014	-0.008	28.297	-0.513	-0.513	0.000	0.000	0.000	0.000
362	A	364	LEU	0	-0.024	-0.005	24.112	0.176	0.176	0.000	0.000	0.000	0.000
363	A	365	LYS	1	0.919	0.962	27.876	10.176	10.176	0.000	0.000	0.000	0.000
364	A	366	ILE	0	-0.004	0.034	23.798	0.225	0.225	0.000	0.000	0.000	0.000
365	A	367	ASP	-1	-0.756	-0.868	27.121	-10.356	-10.356	0.000	0.000	0.000	0.000
366	A	368	ARG	1	0.946	0.941	27.837	9.398	9.398	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.045	-0.010	29.033	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.063	0.034	25.645	-0.201	-0.201	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.791	-0.870	26.058	-11.137	-11.137	0.000	0.000	0.000	0.000
370	A	372	ARG	1	0.884	0.944	27.690	11.421	11.421	0.000	0.000	0.000	0.000
371	A	373	ASP	-1	-0.808	-0.879	29.210	-9.432	-9.432	0.000	0.000	0.000	0.000
372	A	374	THR	0	-0.072	-0.043	32.185	-0.205	-0.205	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.817	-0.896	34.218	-8.777	-8.777	0.000	0.000	0.000	0.000
374	A	376	PHE	0	-0.047	-0.032	36.885	-0.105	-0.105	0.000	0.000	0.000	0.000
375	A	377	SER	0	-0.009	-0.014	40.022	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.023	-0.002	42.994	0.027	0.027	0.000	0.000	0.000	0.000
377	A	379	TRP	0	0.008	-0.010	43.147	0.136	0.136	0.000	0.000	0.000	0.000
378	A	380	ASP	-1	-0.758	-0.871	48.746	-6.022	-6.022	0.000	0.000	0.000	0.000
379	A	381	MET	0	-0.021	0.016	52.567	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.798	-0.885	55.585	-5.593	-5.593	0.000	0.000	0.000	0.000
381	A	383	PRO	0	-0.005	-0.012	57.229	0.025	0.025	0.000	0.000	0.000	0.000
382	A	384	GLU	-1	-0.903	-0.936	60.827	-5.067	-5.067	0.000	0.000	0.000	0.000
383	A	385	THR	0	-0.039	-0.038	57.695	0.027	0.027	0.000	0.000	0.000	0.000
384	A	386	GLY	0	-0.027	-0.023	58.656	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	387	ALA	0	-0.016	0.001	53.772	-0.082	-0.082	0.000	0.000	0.000	0.000
386	A	388	PHE	0	-0.011	-0.010	50.469	0.016	0.016	0.000	0.000	0.000	0.000
387	A	389	ARG	1	0.842	0.906	49.026	6.037	6.037	0.000	0.000	0.000	0.000
388	A	390	VAL	0	0.006	0.006	44.015	0.068	0.068	0.000	0.000	0.000	0.000
389	A	391	VAL	0	-0.036	-0.011	47.396	0.063	0.063	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.019	-0.012	46.929	0.062	0.062	0.000	0.000	0.000	0.000
391	A	393	ASN	0	0.053	0.036	41.797	-0.134	-0.134	0.000	0.000	0.000	0.000
392	A	394	TYR	0	0.011	0.007	38.739	0.215	0.215	0.000	0.000	0.000	0.000
393	A	395	ASN	0	0.052	0.038	36.302	-0.257	-0.257	0.000	0.000	0.000	0.000
394	A	396	GLY	0	0.028	-0.002	35.660	0.141	0.141	0.000	0.000	0.000	0.000
395	A	397	THR	0	-0.108	-0.079	33.265	-0.131	-0.131	0.000	0.000	0.000	0.000
396	A	398	SER	0	-0.029	-0.023	35.765	0.014	0.014	0.000	0.000	0.000	0.000
397	A	399	GLN	0	0.013	0.017	38.465	0.441	0.441	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.892	-0.934	41.139	-7.321	-7.321	0.000	0.000	0.000	0.000
399	A	401	LEU	0	-0.028	-0.022	43.003	-0.107	-0.107	0.000	0.000	0.000	0.000
400	A	402	MET	0	-0.012	-0.004	40.977	0.147	0.147	0.000	0.000	0.000	0.000
401	A	403	ALA	0	0.020	0.005	46.323	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	404	VAL	0	-0.011	-0.003	45.202	-0.087	-0.087	0.000	0.000	0.000	0.000
403	A	405	SER	0	-0.027	-0.028	47.841	0.102	0.102	0.000	0.000	0.000	0.000
404	A	406	GLU	-1	-0.943	-0.963	49.749	-5.830	-5.830	0.000	0.000	0.000	0.000
405	A	407	HIS	0	0.022	0.024	50.629	0.230	0.230	0.000	0.000	0.000	0.000
406	A	408	LYS	1	0.929	0.954	53.142	5.643	5.643	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.014	-0.006	51.469	-0.022	-0.022	0.000	0.000	0.000	0.000
408	A	410	TYR	0	0.031	0.020	55.173	0.124	0.124	0.000	0.000	0.000	0.000
409	A	411	TRP	0	0.048	0.013	55.214	-0.102	-0.102	0.000	0.000	0.000	0.000
410	A	412	PRO	0	-0.020	0.004	60.498	0.056	0.056	0.000	0.000	0.000	0.000
411	A	413	LEU	0	0.026	0.020	63.928	0.077	0.077	0.000	0.000	0.000	0.000
412	A	414	GLY	0	-0.032	-0.011	62.635	0.038	0.038	0.000	0.000	0.000	0.000
413	A	415	TYR	0	-0.048	-0.029	61.152	-0.051	-0.051	0.000	0.000	0.000	0.000
414	A	416	PRO	0	-0.001	-0.001	57.189	0.013	0.013	0.000	0.000	0.000	0.000
415	A	417	PRO	0	0.021	0.017	58.766	0.061	0.061	0.000	0.000	0.000	0.000
416	A	418	PRO	0	-0.011	0.010	59.442	-0.095	-0.095	0.000	0.000	0.000	0.000
417	A	419	ASP	-1	-0.788	-0.907	56.975	-5.648	-5.648	0.000	0.000	0.000	0.000
418	A	420	VAL	0	-0.019	-0.006	58.894	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	421	PRO	0	-0.013	0.007	62.013	0.044	0.044	0.000	0.000	0.000	0.000
420	A	422	LYS	1	0.981	0.970	65.140	4.634	4.634	0.000	0.000	0.000	0.000
421	A	423	CYS	0	-0.039	-0.024	68.390	0.066	0.066	0.000	0.000	0.000	0.000
422	A	424	GLY	0	0.021	0.032	66.896	0.047	0.047	0.000	0.000	0.000	0.000
423	A	425	PHE	-1	-0.858	-0.914	60.618	-4.856	-4.856	0.000	0.000	0.000	0.000

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