FMO DATABASE

FMODB ID: VVLG1

Calculation Name: 1V6C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phenylmethanesulfonic acid | calcium ion

Ligand 3-letter code: PMS | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6C

Chain ID: A

ChEMBL ID:

UniProt ID: Q65Z69

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	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7021629.709917
FMO2-HF: Nuclear repulsion	6862943.55565
FMO2-HF: Total energy	-158686.154267
FMO2-MP2: Total energy	-159144.869038

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:ALA)

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

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.
-283.522	-278.661	13.689	-10.395	-8.154	-0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.715 / q_NPA : 0.844

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	THR	0	-0.021	-0.021	3.842	5.091	6.351	-0.015	-0.527	-0.718	-0.001
79	A	79	ASN	0	-0.097	-0.059	2.426	-23.437	-19.668	2.547	-3.231	-3.084	-0.031
80	A	80	GLU	-1	-0.916	-0.940	1.762	-95.469	-95.877	11.157	-6.567	-4.182	-0.084
81	A	81	GLY	0	0.059	0.025	3.995	5.329	5.569	0.000	-0.070	-0.170	0.000
4	A	4	THR	0	0.019	0.010	6.376	2.921	2.921	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.006	0.013	9.809	0.939	0.939	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.016	-0.015	12.219	0.775	0.775	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.030	0.004	14.892	0.612	0.612	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.043	0.012	14.007	1.566	1.566	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.032	-0.020	14.030	0.227	0.227	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.042	-0.025	16.648	0.747	0.747	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	0.016	19.567	0.654	0.654	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.023	0.014	20.210	0.510	0.510	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.020	0.000	17.997	0.272	0.272	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.027	-0.018	13.920	0.388	0.388	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.038	-0.008	15.995	-0.500	-0.500	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.038	-0.006	18.789	0.927	0.927	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.007	-0.004	18.555	-0.727	-0.727	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.730	-0.865	18.185	-16.992	-16.992	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.022	-0.014	20.709	0.629	0.629	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.009	-0.004	22.172	0.725	0.725	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.016	0.003	22.652	0.515	0.515	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.045	0.034	24.751	0.131	0.131	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.075	-0.054	25.870	0.380	0.380	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.834	0.922	27.018	10.801	10.801	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.024	0.026	27.323	-0.453	-0.453	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.010	0.012	23.948	0.385	0.385	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.077	-0.043	26.659	-0.361	-0.361	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.018	0.014	22.747	0.058	0.058	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.005	0.000	27.261	0.174	0.174	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.747	-0.869	26.313	-12.349	-12.349	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.057	-0.046	25.063	0.256	0.256	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.019	0.005	25.788	0.083	0.083	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.041	-0.040	18.208	-0.238	-0.238	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.747	-0.867	18.378	-16.562	-16.562	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.900	0.967	18.216	12.914	12.914	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.108	-0.082	18.095	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.044	0.021	11.006	-0.353	-0.353	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.018	-0.028	9.026	3.800	3.800	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.759	-0.869	8.969	-34.667	-34.667	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.005	0.001	11.643	1.500	1.500	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.109	-0.047	15.076	1.377	1.377	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.005	15.063	1.228	1.228	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.041	0.021	16.410	-0.137	-0.137	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.027	0.003	18.518	0.447	0.447	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.049	-0.021	20.569	0.623	0.623	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.035	-0.025	23.073	0.452	0.452	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.074	0.013	26.432	-0.310	-0.310	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.071	-0.029	28.875	0.319	0.319	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.024	-0.016	31.018	-0.363	-0.363	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.050	0.033	33.107	0.343	0.343	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.016	-0.016	35.610	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.015	0.022	37.548	0.097	0.097	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.035	-0.021	31.984	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.005	0.014	31.671	-0.344	-0.344	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.025	-0.032	28.273	0.296	0.296	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.074	0.037	23.470	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.047	-0.018	23.751	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.027	0.011	23.534	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.062	0.062	21.973	0.690	0.690	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.022	-0.013	24.821	0.692	0.692	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.006	-0.002	24.578	-0.797	-0.797	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.087	-0.067	24.681	0.087	0.087	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.045	-0.036	24.528	0.445	0.445	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.039	0.042	20.016	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.042	-0.035	21.221	-0.617	-0.617	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.047	0.013	22.414	-0.455	-0.455	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.013	0.002	17.713	-0.274	-0.274	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.005	0.024	17.198	-0.463	-0.463	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.011	0.007	18.666	-0.658	-0.658	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.011	-0.018	19.639	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.020	15.794	-0.280	-0.280	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.001	-0.009	15.676	-0.986	-0.986	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.026	-0.013	17.627	0.135	0.135	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.040	-0.026	16.749	0.156	0.156	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.032	0.033	11.955	0.104	0.104	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.047	-0.030	11.016	0.024	0.024	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.002	0.011	9.093	-2.560	-2.560	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.023	-0.028	6.645	-2.455	-2.455	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.079	-0.054	6.649	-2.403	-2.403	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.027	0.027	8.891	0.649	0.649	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.023	-0.011	11.239	1.178	1.178	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.048	-0.020	15.016	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.115	-0.056	17.790	0.757	0.757	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.039	0.038	12.578	0.289	0.289	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.069	-0.056	13.679	-2.651	-2.651	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.036	-0.029	14.319	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.016	0.006	17.392	1.391	1.391	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.020	0.000	20.448	0.818	0.818	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.060	-0.021	21.935	-0.564	-0.564	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.002	0.001	19.997	0.237	0.237	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.001	0.015	24.547	0.439	0.439	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.006	-0.006	23.379	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.021	0.000	27.391	0.339	0.339	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.825	0.926	28.165	11.184	11.184	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.005	0.004	30.225	0.397	0.397	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.010	-0.008	29.450	0.420	0.420	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.000	-0.029	29.871	-0.558	-0.558	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.805	-0.890	29.495	-10.751	-10.751	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.054	-0.025	30.419	0.076	0.076	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.031	0.021	32.827	0.296	0.296	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.067	-0.037	33.739	-0.258	-0.258	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.022	0.002	35.077	0.224	0.224	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.043	-0.007	34.490	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.057	-0.032	37.060	0.191	0.191	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.013	-0.014	39.950	0.279	0.279	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.028	0.008	40.070	-0.216	-0.216	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.090	0.038	35.284	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.004	-0.003	37.933	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.043	0.034	39.635	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.004	0.017	34.625	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.045	0.014	35.218	-0.235	-0.235	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.852	-0.929	36.508	-7.949	-7.949	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.041	-0.026	34.370	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.010	0.011	33.608	-0.160	-0.160	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.082	-0.053	36.256	0.095	0.095	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.050	-0.028	35.060	0.123	0.123	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.000	-0.002	31.945	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.024	-0.001	31.642	-0.256	-0.256	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.056	-0.029	31.051	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.004	0.006	31.213	0.061	0.061	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.035	0.022	28.213	0.252	0.252	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.011	-0.015	30.130	-0.169	-0.169	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.007	-0.005	25.802	0.321	0.321	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.014	-0.007	29.276	0.092	0.092	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.012	0.016	25.605	0.292	0.292	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.038	-0.028	28.624	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.053	0.018	31.932	0.082	0.082	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.024	-0.005	35.570	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.039	0.022	38.937	0.018	0.018	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.034	-0.005	41.963	0.184	0.184	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.027	0.017	43.035	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.008	-0.015	45.145	0.222	0.222	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.025	0.003	46.760	-0.123	-0.123	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.007	-0.007	47.671	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.823	-0.880	41.427	-7.971	-7.971	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.988	1.007	43.693	6.978	6.978	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.012	-0.019	44.666	-0.116	-0.116	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.001	0.023	43.754	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.033	0.013	38.899	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.034	-0.001	41.156	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.059	-0.022	43.622	0.092	0.092	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.019	-0.024	38.892	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.020	0.019	37.897	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.083	-0.054	40.288	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.070	-0.028	41.646	0.198	0.198	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.000	0.009	39.320	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.016	-0.006	34.760	-0.263	-0.263	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.017	-0.027	31.246	0.181	0.181	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.016	0.002	32.770	-0.312	-0.312	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.020	0.012	28.851	0.087	0.087	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.004	-0.011	31.136	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.053	0.037	29.593	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.004	0.001	31.190	0.304	0.304	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.010	0.008	32.222	0.333	0.333	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.004	0.001	28.278	-0.142	-0.142	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.004	-0.015	32.289	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.021	0.012	34.657	0.169	0.169	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.879	-0.900	35.714	-7.907	-7.907	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.012	0.003	38.335	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.107	-0.074	39.873	0.150	0.150	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.047	-0.055	39.475	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.000	0.026	35.057	0.127	0.127	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.036	-0.001	38.107	0.017	0.017	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.028	-0.011	35.285	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.028	0.003	34.538	0.134	0.134	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.015	-0.017	36.374	0.051	0.051	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.083	-0.075	39.676	0.427	0.427	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.795	-0.899	40.098	-7.516	-7.516	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.073	-0.021	40.704	-0.082	-0.082	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.055	-0.028	35.126	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.015	0.012	32.115	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.031	0.021	33.390	-0.348	-0.348	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.004	-0.002	27.596	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.040	0.022	30.355	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.036	-0.025	26.156	-0.436	-0.436	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.041	0.027	24.386	0.366	0.366	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.760	-0.889	22.764	-12.850	-12.850	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.002	0.001	19.139	0.119	0.119	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.155	-0.105	21.089	-0.373	-0.373	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.002	-0.001	23.955	0.312	0.312	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.830	-0.893	25.940	-10.134	-10.134	0.000	0.000	0.000	0.000
185	A	186	HIS	0	-0.032	-0.033	27.552	-0.287	-0.287	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.012	0.011	26.811	0.048	0.048	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.011	-0.017	28.716	0.242	0.242	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.044	-0.015	26.060	0.347	0.347	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.005	0.002	29.968	0.032	0.032	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.023	0.002	31.862	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.015	-0.001	35.164	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.024	-0.025	37.411	0.283	0.283	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.814	-0.893	39.219	-7.509	-7.509	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.040	-0.033	39.389	-0.183	-0.183	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.053	-0.009	33.898	-0.183	-0.183	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.777	-0.849	34.684	-8.621	-8.621	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.000	0.010	29.479	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.012	0.002	27.900	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.020	0.003	24.821	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.032	-0.008	20.064	0.296	0.296	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.015	0.000	22.060	-0.203	-0.203	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.779	-0.896	22.535	-12.755	-12.755	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.006	-0.012	18.417	-0.575	-0.575	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.024	0.000	17.138	-0.975	-0.975	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.036	-0.013	9.902	0.266	0.266	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.016	-0.016	13.815	-0.963	-0.963	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.046	0.019	12.230	-0.792	-0.792	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.078	-0.029	14.253	1.511	1.511	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.008	-0.037	16.193	-0.762	-0.762	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.024	-0.004	14.844	-0.338	-0.338	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.024	-0.009	15.467	1.204	1.204	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.842	-0.923	17.052	-13.517	-13.517	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.023	0.039	16.135	0.617	0.617	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.764	0.838	15.818	15.452	15.452	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.032	0.018	9.364	-0.193	-0.193	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	-0.011	12.765	1.517	1.517	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.766	-0.857	9.395	-28.199	-28.199	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.037	-0.020	12.090	2.009	2.009	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.008	0.010	11.355	-1.569	-1.569	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.001	-0.008	13.444	1.478	1.478	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.033	-0.010	14.981	-0.545	-0.545	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.032	-0.019	13.285	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.010	0.001	9.933	-3.089	-3.089	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.017	-0.033	7.598	1.037	1.037	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.022	-0.018	9.197	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.005	0.011	6.523	0.670	0.670	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.008	-0.009	6.295	1.134	1.134	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.043	-0.027	8.273	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.025	0.028	11.329	1.291	1.291	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.093	-0.044	12.292	1.722	1.722	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.043	0.021	13.796	-0.888	-0.888	0.000	0.000	0.000	0.000
232	A	233	PRO	0	-0.010	0.005	15.213	0.964	0.964	0.000	0.000	0.000	0.000
233	A	234	HIS	0	0.003	-0.002	17.914	0.396	0.396	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.046	0.042	21.723	0.106	0.106	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.793	0.898	23.691	11.346	11.346	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.014	0.018	26.317	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.000	0.000	29.658	0.071	0.071	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.023	-0.006	32.625	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.002	-0.010	34.889	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.020	-0.005	37.000	0.066	0.066	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.033	-0.028	40.768	0.109	0.109	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.021	0.017	36.464	0.031	0.031	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.017	0.005	32.991	0.064	0.064	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.019	0.013	31.769	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.022	0.016	26.186	0.037	0.037	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.007	0.005	27.609	0.031	0.031	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.007	0.010	21.956	0.031	0.031	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.023	-0.006	22.613	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.031	0.019	19.217	-1.090	-1.090	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.019	0.007	19.171	0.543	0.543	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.033	0.009	16.581	-1.127	-1.127	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.003	0.013	18.659	0.777	0.777	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.014	-0.013	19.216	-0.896	-0.896	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.003	-0.004	21.172	0.709	0.709	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.007	0.015	22.581	-0.457	-0.457	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.009	0.022	20.773	0.235	0.235	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.001	-0.009	24.103	0.412	0.412	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.731	-0.836	26.562	-11.098	-11.098	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.092	-0.044	28.148	0.278	0.278	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.002	0.003	30.587	-0.134	-0.134	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.048	0.023	31.506	0.255	0.255	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.018	-0.006	33.991	0.112	0.112	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.030	0.025	37.614	0.207	0.207	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.005	-0.004	37.055	-0.178	-0.178	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.070	-0.028	38.178	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	267	PHE	0	0.065	0.009	31.746	-0.159	-0.159	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.023	-0.005	35.321	0.272	0.272	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.023	0.022	33.289	-0.142	-0.142	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.011	-0.015	34.550	-0.139	-0.139	0.000	0.000	0.000	0.000
270	A	272	MET	0	0.030	0.023	29.345	-0.252	-0.252	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.068	0.051	29.600	-0.342	-0.342	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.050	-0.058	28.417	-0.274	-0.274	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.851	0.940	26.240	9.543	9.543	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.015	0.013	20.661	0.011	0.011	0.000	0.000	0.000	0.000
275	A	277	CYS	0	0.005	-0.016	23.916	0.444	0.444	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.008	0.020	21.786	-0.279	-0.279	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.017	-0.022	24.718	0.580	0.580	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.776	-0.845	25.973	-10.435	-10.435	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.842	0.897	22.931	12.605	12.605	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.002	0.009	28.511	0.204	0.204	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.002	0.001	32.365	0.131	0.131	0.000	0.000	0.000	0.000
282	A	284	ASN	0	0.009	-0.020	29.069	-0.579	-0.579	0.000	0.000	0.000	0.000
283	A	285	GLN	0	0.048	0.028	27.896	0.233	0.233	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.049	0.019	30.874	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.028	0.003	33.776	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.024	-0.010	35.326	0.163	0.163	0.000	0.000	0.000	0.000
287	A	289	TYR	0	0.072	0.023	31.001	-0.139	-0.139	0.000	0.000	0.000	0.000
288	A	290	PRO	0	0.017	0.015	31.656	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.672	-0.782	24.981	-11.834	-11.834	0.000	0.000	0.000	0.000
290	A	292	ILE	0	-0.036	-0.013	29.014	-0.179	-0.179	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.012	-0.004	31.067	0.171	0.171	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.028	-0.023	28.846	0.191	0.191	0.000	0.000	0.000	0.000
293	A	295	THR	0	0.007	-0.010	26.200	-0.194	-0.194	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.897	0.937	28.576	8.749	8.749	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.007	0.034	31.938	0.185	0.185	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.872	0.944	28.981	9.954	9.954	0.000	0.000	0.000	0.000
297	A	300	THR	0	-0.052	-0.041	30.678	0.206	0.206	0.000	0.000	0.000	0.000
298	A	301	ALA	0	-0.013	0.001	32.334	0.213	0.213	0.000	0.000	0.000	0.000
299	A	302	GLY	0	-0.005	-0.009	32.088	0.031	0.031	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.045	-0.015	26.807	-0.156	-0.156	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.848	0.927	25.039	11.560	11.560	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.027	0.013	22.083	-0.336	-0.336	0.000	0.000	0.000	0.000
303	A	306	ILE	0	-0.064	-0.029	22.299	0.367	0.367	0.000	0.000	0.000	0.000
304	A	307	ILE	0	0.049	0.020	19.054	-0.453	-0.453	0.000	0.000	0.000	0.000
305	A	308	VAL	0	-0.014	-0.002	21.807	0.513	0.513	0.000	0.000	0.000	0.000
306	A	309	TYR	0	-0.041	-0.031	22.174	-0.515	-0.515	0.000	0.000	0.000	0.000
307	A	310	SER	0	-0.032	-0.023	22.868	0.560	0.560	0.000	0.000	0.000	0.000
308	A	311	ASN	0	0.014	0.000	24.849	0.031	0.031	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.008	-0.032	27.527	-0.275	-0.275	0.000	0.000	0.000	0.000
310	A	313	ALA	0	-0.029	-0.003	29.697	0.070	0.070	0.000	0.000	0.000	0.000
311	A	314	LEU	0	0.067	0.043	27.146	0.151	0.151	0.000	0.000	0.000	0.000
312	A	315	PRO	0	-0.027	-0.005	25.093	-0.401	-0.401	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.096	0.051	21.888	-0.490	-0.490	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.026	-0.010	15.865	0.286	0.286	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.043	-0.017	20.011	0.235	0.235	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.074	-0.032	20.174	-0.467	-0.467	0.000	0.000	0.000	0.000
317	A	320	PRO	0	0.001	0.011	22.004	0.331	0.331	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.001	-0.009	24.957	-0.289	-0.289	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.052	-0.018	25.562	0.410	0.410	0.000	0.000	0.000	0.000
320	A	323	VAL	0	0.025	0.004	27.874	0.015	0.015	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.725	-0.861	30.170	-9.560	-9.560	0.000	0.000	0.000	0.000
322	A	325	ALA	0	-0.013	-0.014	32.158	0.066	0.066	0.000	0.000	0.000	0.000
323	A	326	ASN	0	-0.046	-0.022	35.337	0.237	0.237	0.000	0.000	0.000	0.000
324	A	327	SER	0	-0.038	-0.021	32.388	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	328	ASP	-1	-0.801	-0.899	32.528	-8.762	-8.762	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.078	-0.047	26.537	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	330	THR	0	0.000	-0.010	27.743	-0.239	-0.239	0.000	0.000	0.000	0.000
328	A	331	VAL	0	-0.029	-0.014	24.878	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.024	-0.008	19.561	0.046	0.046	0.000	0.000	0.000	0.000
330	A	333	SER	0	-0.035	-0.033	21.526	0.079	0.079	0.000	0.000	0.000	0.000
331	A	334	VAL	0	0.038	0.018	16.840	-0.323	-0.323	0.000	0.000	0.000	0.000
332	A	335	SER	0	-0.048	-0.025	19.265	0.896	0.896	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.018	-0.002	16.476	-0.975	-0.975	0.000	0.000	0.000	0.000
334	A	337	ASP	-1	-0.730	-0.849	18.161	-14.986	-14.986	0.000	0.000	0.000	0.000
335	A	338	ARG	1	0.782	0.859	20.037	10.956	10.956	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.001	0.008	18.993	0.282	0.282	0.000	0.000	0.000	0.000
337	A	340	THR	0	0.026	-0.010	15.682	-0.332	-0.332	0.000	0.000	0.000	0.000
338	A	341	GLY	0	0.011	-0.006	18.175	0.108	0.108	0.000	0.000	0.000	0.000
339	A	342	LEU	0	-0.073	-0.048	21.505	0.414	0.414	0.000	0.000	0.000	0.000
340	A	343	ALA	0	0.004	0.010	18.238	0.286	0.286	0.000	0.000	0.000	0.000
341	A	344	LEU	0	-0.016	-0.006	17.095	0.080	0.080	0.000	0.000	0.000	0.000
342	A	345	LYS	1	0.832	0.899	20.535	11.163	11.163	0.000	0.000	0.000	0.000
343	A	346	ALA	0	-0.029	-0.004	21.957	0.459	0.459	0.000	0.000	0.000	0.000
344	A	347	LYS	1	0.902	0.958	18.193	14.435	14.435	0.000	0.000	0.000	0.000
345	A	348	LEU	0	-0.002	0.011	22.244	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	349	GLY	0	-0.032	-0.017	25.335	0.178	0.178	0.000	0.000	0.000	0.000
347	A	350	GLN	0	-0.022	-0.018	20.290	0.080	0.080	0.000	0.000	0.000	0.000
348	A	351	SER	0	-0.057	-0.026	21.180	-0.060	-0.060	0.000	0.000	0.000	0.000
349	A	352	THR	0	0.035	0.010	17.788	-0.698	-0.698	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.019	-0.027	15.379	0.684	0.684	0.000	0.000	0.000	0.000
351	A	354	VAL	0	-0.002	0.001	15.933	-0.710	-0.710	0.000	0.000	0.000	0.000
352	A	355	SER	0	-0.041	-0.014	13.550	0.252	0.252	0.000	0.000	0.000	0.000
353	A	356	ASN	0	-0.017	-0.008	15.242	-1.028	-1.028	0.000	0.000	0.000	0.000
354	A	357	GLN	0	-0.012	-0.024	11.018	0.201	0.201	0.000	0.000	0.000	0.000
355	A	358	GLY	0	0.053	0.025	15.215	-0.327	-0.327	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.055	-0.025	15.997	-0.435	-0.435	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.017	-0.004	11.224	-2.902	-2.902	0.000	0.000	0.000	0.000
358	A	361	ASP	-1	-0.801	-0.892	11.270	-22.983	-22.983	0.000	0.000	0.000	0.000
359	A	362	TYR	0	-0.009	0.002	8.320	-0.269	-0.269	0.000	0.000	0.000	0.000
360	A	363	GLU	-1	-0.883	-0.953	12.944	-15.760	-15.760	0.000	0.000	0.000	0.000
361	A	364	TYR	0	0.008	0.001	12.006	-0.172	-0.172	0.000	0.000	0.000	0.000
362	A	365	TYR	0	-0.047	-0.017	17.120	0.970	0.970	0.000	0.000	0.000	0.000
363	A	366	ASN	0	-0.010	-0.009	20.591	-0.884	-0.884	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.007	-0.010	23.423	0.346	0.346	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.013	0.006	25.445	-0.368	-0.368	0.000	0.000	0.000	0.000
366	A	369	SER	0	-0.013	-0.002	26.495	-0.032	-0.032	0.000	0.000	0.000	0.000
367	A	370	MET	0	-0.016	0.005	21.193	-0.128	-0.128	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.028	0.039	22.226	-0.508	-0.508	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.001	-0.024	24.525	0.082	0.082	0.000	0.000	0.000	0.000
370	A	373	PRO	0	-0.018	0.004	21.389	0.146	0.146	0.000	0.000	0.000	0.000
371	A	374	HIS	0	0.026	0.004	18.524	-0.953	-0.953	0.000	0.000	0.000	0.000
372	A	375	VAL	0	0.023	0.014	22.294	0.055	0.055	0.000	0.000	0.000	0.000
373	A	376	SER	0	0.038	0.013	24.802	0.230	0.230	0.000	0.000	0.000	0.000
374	A	377	GLY	0	0.008	0.013	21.957	0.171	0.171	0.000	0.000	0.000	0.000
375	A	378	VAL	0	0.034	0.015	22.090	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.004	0.007	23.913	0.297	0.297	0.000	0.000	0.000	0.000
377	A	380	THR	0	-0.039	-0.039	24.526	0.430	0.430	0.000	0.000	0.000	0.000
378	A	381	LEU	0	0.030	0.013	20.310	0.272	0.272	0.000	0.000	0.000	0.000
379	A	382	VAL	0	-0.008	0.008	24.074	0.206	0.206	0.000	0.000	0.000	0.000
380	A	383	TRP	0	-0.064	-0.038	26.966	0.203	0.203	0.000	0.000	0.000	0.000
381	A	384	SER	0	-0.063	-0.034	25.412	0.213	0.213	0.000	0.000	0.000	0.000
382	A	385	TYR	0	0.020	0.006	23.503	-0.017	-0.017	0.000	0.000	0.000	0.000
383	A	386	HIS	1	0.817	0.907	28.822	10.170	10.170	0.000	0.000	0.000	0.000
384	A	387	PRO	0	0.012	0.020	31.248	0.148	0.148	0.000	0.000	0.000	0.000
385	A	388	GLU	-1	-0.902	-0.971	33.065	-9.105	-9.105	0.000	0.000	0.000	0.000
386	A	389	CYS	0	-0.063	-0.012	35.226	0.081	0.081	0.000	0.000	0.000	0.000
387	A	390	SER	0	0.028	0.004	36.185	-0.194	-0.194	0.000	0.000	0.000	0.000
388	A	391	ALA	0	0.053	0.029	35.162	-0.145	-0.145	0.000	0.000	0.000	0.000
389	A	392	SER	0	-0.004	-0.002	36.003	-0.155	-0.155	0.000	0.000	0.000	0.000
390	A	393	GLN	0	0.024	0.023	37.656	-0.095	-0.095	0.000	0.000	0.000	0.000
391	A	394	VAL	0	0.035	0.022	31.175	-0.092	-0.092	0.000	0.000	0.000	0.000
392	A	395	ARG	1	0.756	0.830	33.423	8.419	8.419	0.000	0.000	0.000	0.000
393	A	396	ALA	0	-0.022	-0.009	34.923	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	397	ALA	0	0.029	0.015	33.533	0.009	0.009	0.000	0.000	0.000	0.000
395	A	398	LEU	0	-0.031	-0.015	28.555	-0.179	-0.179	0.000	0.000	0.000	0.000
396	A	399	ASN	0	-0.030	-0.039	31.984	-0.306	-0.306	0.000	0.000	0.000	0.000
397	A	400	ALA	0	-0.046	-0.014	34.644	0.087	0.087	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.083	-0.060	31.461	-0.036	-0.036	0.000	0.000	0.000	0.000
399	A	402	ALA	0	-0.006	0.010	29.955	-0.367	-0.367	0.000	0.000	0.000	0.000
400	A	403	ASP	-1	-0.879	-0.922	27.381	-10.839	-10.839	0.000	0.000	0.000	0.000
401	A	404	ASP	-1	-0.840	-0.928	30.301	-8.840	-8.840	0.000	0.000	0.000	0.000
402	A	405	LEU	0	-0.053	-0.021	28.363	-0.275	-0.275	0.000	0.000	0.000	0.000
403	A	406	SER	0	-0.063	-0.032	32.430	0.277	0.277	0.000	0.000	0.000	0.000
404	A	407	VAL	0	-0.106	-0.053	34.600	0.149	0.149	0.000	0.000	0.000	0.000
405	A	408	ALA	0	0.003	0.003	37.842	-0.029	-0.029	0.000	0.000	0.000	0.000
406	A	409	GLY	0	-0.024	-0.013	37.930	0.270	0.270	0.000	0.000	0.000	0.000
407	A	410	ARG	1	0.841	0.923	37.705	8.131	8.131	0.000	0.000	0.000	0.000
408	A	411	ASP	-1	-0.750	-0.844	35.939	-8.596	-8.596	0.000	0.000	0.000	0.000
409	A	412	ASN	0	-0.009	-0.023	37.343	-0.103	-0.103	0.000	0.000	0.000	0.000
410	A	413	GLN	0	-0.034	-0.020	34.121	-0.032	-0.032	0.000	0.000	0.000	0.000
411	A	414	THR	0	-0.024	-0.035	31.502	-0.358	-0.358	0.000	0.000	0.000	0.000
412	A	415	GLY	0	0.022	0.039	32.403	-0.270	-0.270	0.000	0.000	0.000	0.000
413	A	416	TYR	0	-0.030	-0.043	34.285	0.295	0.295	0.000	0.000	0.000	0.000
414	A	417	GLY	0	0.071	0.053	31.626	-0.021	-0.021	0.000	0.000	0.000	0.000
415	A	418	MET	0	-0.046	-0.025	22.759	-0.147	-0.147	0.000	0.000	0.000	0.000
416	A	419	ILE	0	0.009	0.008	24.603	0.132	0.132	0.000	0.000	0.000	0.000
417	A	420	ASN	0	-0.013	-0.016	25.081	-0.796	-0.796	0.000	0.000	0.000	0.000
418	A	421	ALA	0	0.026	-0.004	22.843	0.388	0.388	0.000	0.000	0.000	0.000
419	A	422	VAL	0	-0.024	-0.012	23.140	0.282	0.282	0.000	0.000	0.000	0.000
420	A	423	ALA	0	0.002	0.006	25.674	0.366	0.366	0.000	0.000	0.000	0.000
421	A	424	ALA	0	0.059	0.038	28.441	0.353	0.353	0.000	0.000	0.000	0.000
422	A	425	LYS	1	0.779	0.859	26.207	11.453	11.453	0.000	0.000	0.000	0.000
423	A	426	ALA	0	-0.007	-0.005	28.878	0.262	0.262	0.000	0.000	0.000	0.000
424	A	427	TYR	0	-0.030	-0.010	31.131	0.324	0.324	0.000	0.000	0.000	0.000
425	A	428	LEU	0	-0.009	-0.023	31.380	0.278	0.278	0.000	0.000	0.000	0.000
426	A	429	ASP	-1	-0.859	-0.889	30.787	-10.392	-10.392	0.000	0.000	0.000	0.000
427	A	430	GLU	-1	-0.964	-0.956	33.896	-8.328	-8.328	0.000	0.000	0.000	0.000
428	A	431	SER	0	-0.016	-0.041	37.372	0.275	0.275	0.000	0.000	0.000	0.000
429	A	433	THR	0	-0.057	-0.040	38.227	0.041	0.041	0.000	0.000	0.000	0.000
430	A	434	GLY	0	0.016	0.018	37.685	0.056	0.056	0.000	0.000	0.000	0.000
431	A	435	PRO	-1	-0.953	-0.948	37.665	-7.467	-7.467	0.000	0.000	0.000	0.000

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