FMO DATABASE

FMODB ID: ZV42N

Calculation Name: 4MFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MFI

Chain ID: A

ChEMBL ID:

UniProt ID: A5U6I5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6756488.410258
FMO2-HF: Nuclear repulsion	6606068.901395
FMO2-HF: Total energy	-150419.508864
FMO2-MP2: Total energy	-150870.348057

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)

Summations of interaction energy for fragment #1(A:31: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.
0.407	2.822	-0.029	-1.223	-1.161	0.001

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.015

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	33	LYS	1	0.795	0.884	3.811	0.139	2.199	-0.034	-1.124	-0.901	0.001
4	A	34	SER	0	-0.029	-0.019	5.983	-0.697	-0.697	0.000	0.000	0.000	0.000
5	A	35	GLY	0	0.031	0.013	8.213	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	36	SER	0	0.029	0.005	11.392	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	37	GLY	0	-0.003	0.017	14.065	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	38	PRO	0	0.042	0.016	15.842	0.007	0.007	0.000	0.000	0.000	0.000
9	A	39	ILE	0	0.016	0.018	16.542	0.058	0.058	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.862	-0.911	15.358	0.467	0.467	0.000	0.000	0.000	0.000
11	A	41	PHE	0	-0.017	-0.015	17.294	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	42	TRP	0	0.005	-0.020	14.871	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	43	SER	0	0.017	-0.022	20.285	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	44	SER	0	0.047	0.025	23.837	0.005	0.005	0.000	0.000	0.000	0.000
15	A	45	HIS	0	-0.084	-0.055	26.010	0.001	0.001	0.000	0.000	0.000	0.000
16	A	46	PRO	0	0.019	0.027	28.094	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	47	GLY	0	0.055	0.020	31.045	0.003	0.003	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.038	-0.016	33.611	0.005	0.005	0.000	0.000	0.000	0.000
19	A	49	SER	0	0.029	0.008	31.362	0.006	0.006	0.000	0.000	0.000	0.000
20	A	50	SER	0	0.059	0.031	30.284	0.007	0.007	0.000	0.000	0.000	0.000
21	A	51	ALA	0	-0.030	-0.022	31.281	0.009	0.009	0.000	0.000	0.000	0.000
22	A	52	ALA	0	0.068	0.042	33.426	0.004	0.004	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.713	-0.823	27.371	0.099	0.099	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.893	0.934	29.128	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	55	GLU	-1	-0.811	-0.866	30.427	0.102	0.102	0.000	0.000	0.000	0.000
26	A	56	LEU	0	-0.025	-0.010	29.466	0.003	0.003	0.000	0.000	0.000	0.000
27	A	57	ILE	0	-0.010	-0.012	25.254	0.007	0.007	0.000	0.000	0.000	0.000
28	A	58	GLY	0	-0.011	0.002	28.034	0.013	0.013	0.000	0.000	0.000	0.000
29	A	59	ARG	1	0.845	0.905	30.874	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	60	PHE	0	-0.019	-0.014	22.658	0.001	0.001	0.000	0.000	0.000	0.000
31	A	61	GLN	0	0.011	-0.014	25.620	0.027	0.027	0.000	0.000	0.000	0.000
32	A	62	ASP	-1	-0.898	-0.929	27.965	0.135	0.135	0.000	0.000	0.000	0.000
33	A	63	ARG	1	0.845	0.936	29.466	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	64	PHE	0	-0.042	-0.038	24.882	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	65	PRO	0	0.069	0.041	25.901	0.020	0.020	0.000	0.000	0.000	0.000
36	A	66	THR	0	-0.043	-0.021	22.813	0.001	0.001	0.000	0.000	0.000	0.000
37	A	67	LEU	0	-0.089	-0.033	19.518	0.041	0.041	0.000	0.000	0.000	0.000
38	A	68	SER	0	0.036	0.018	21.320	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	69	VAL	0	-0.023	-0.013	20.895	0.036	0.036	0.000	0.000	0.000	0.000
40	A	70	LYS	1	0.881	0.952	20.048	-0.265	-0.265	0.000	0.000	0.000	0.000
41	A	71	LEU	0	0.001	0.002	21.274	0.003	0.003	0.000	0.000	0.000	0.000
42	A	72	ILE	0	-0.082	-0.047	18.995	0.003	0.003	0.000	0.000	0.000	0.000
43	A	73	ASP	-1	-0.847	-0.918	22.323	0.086	0.086	0.000	0.000	0.000	0.000
44	A	74	ALA	0	-0.090	-0.066	20.669	0.008	0.008	0.000	0.000	0.000	0.000
45	A	75	GLY	0	0.016	0.005	22.260	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	76	LYS	1	0.835	0.890	25.154	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	77	ASP	-1	-0.840	-0.914	27.372	0.001	0.001	0.000	0.000	0.000	0.000
48	A	78	TYR	0	0.055	-0.003	25.437	0.005	0.005	0.000	0.000	0.000	0.000
49	A	79	ASP	-1	-0.816	-0.875	24.156	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	80	GLU	-1	-0.844	-0.902	23.639	0.023	0.023	0.000	0.000	0.000	0.000
51	A	81	VAL	0	0.009	0.013	20.493	0.006	0.006	0.000	0.000	0.000	0.000
52	A	82	ALA	0	-0.007	0.008	19.618	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	GLN	0	-0.015	-0.015	18.677	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	84	LYS	1	0.919	0.991	17.631	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	85	PHE	0	0.002	-0.016	12.659	0.019	0.019	0.000	0.000	0.000	0.000
56	A	86	ASN	0	-0.006	-0.017	13.918	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	87	ALA	0	-0.026	-0.008	13.763	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	88	ALA	0	0.008	0.004	12.166	0.006	0.006	0.000	0.000	0.000	0.000
59	A	89	LEU	0	-0.005	0.005	9.586	0.023	0.023	0.000	0.000	0.000	0.000
60	A	90	ILE	0	-0.043	0.004	8.225	-0.265	-0.265	0.000	0.000	0.000	0.000
61	A	91	GLY	0	0.004	0.008	6.295	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	92	THR	0	0.035	0.002	4.001	-0.517	-0.263	0.006	-0.083	-0.176	0.000
63	A	93	ASP	-1	-0.955	-0.956	6.632	1.076	1.076	0.000	0.000	0.000	0.000
64	A	94	VAL	0	-0.020	-0.005	8.619	-0.199	-0.199	0.000	0.000	0.000	0.000
65	A	95	PRO	0	0.012	0.007	11.183	0.123	0.123	0.000	0.000	0.000	0.000
66	A	96	ASP	-1	-0.746	-0.856	13.031	0.611	0.611	0.000	0.000	0.000	0.000
67	A	97	VAL	0	0.009	0.003	14.645	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	98	VAL	0	-0.013	-0.009	16.454	0.019	0.019	0.000	0.000	0.000	0.000
69	A	99	LEU	0	0.008	0.016	18.887	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.033	-0.010	17.819	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	101	ASP	-1	-0.762	-0.882	22.472	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.788	-0.895	24.844	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.760	0.870	26.285	0.044	0.044	0.000	0.000	0.000	0.000
74	A	104	TRP	0	-0.064	-0.061	21.081	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	105	TRP	0	0.003	0.017	20.379	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	106	PHE	0	0.065	0.034	19.670	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	107	HIS	0	-0.039	-0.008	18.573	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	108	PHE	0	0.000	-0.012	15.602	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.038	0.028	15.432	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	110	LEU	0	-0.031	-0.008	16.288	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	111	SER	0	-0.127	-0.073	14.615	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	112	GLY	0	0.029	0.018	12.426	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.045	-0.020	10.275	-0.109	-0.109	0.000	0.000	0.000	0.000
84	A	114	LEU	0	-0.036	-0.008	11.494	0.078	0.078	0.000	0.000	0.000	0.000
85	A	115	THR	0	-0.023	-0.027	12.768	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	116	ALA	0	-0.008	0.003	14.075	0.030	0.030	0.000	0.000	0.000	0.000
87	A	117	LEU	0	0.001	-0.015	17.081	0.016	0.016	0.000	0.000	0.000	0.000
88	A	118	ASP	-1	-0.794	-0.868	19.241	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	119	ASP	-1	-0.886	-0.942	18.589	-0.108	-0.108	0.000	0.000	0.000	0.000
90	A	120	LEU	0	-0.009	-0.015	15.645	0.027	0.027	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.004	-0.019	20.117	0.023	0.023	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.017	0.020	23.530	0.011	0.011	0.000	0.000	0.000	0.000
93	A	123	GLN	0	-0.057	-0.018	18.357	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	124	VAL	0	-0.071	-0.047	21.414	0.018	0.018	0.000	0.000	0.000	0.000
95	A	125	GLY	0	-0.001	0.017	24.154	0.006	0.006	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.040	-0.030	24.560	0.003	0.003	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.862	-0.940	27.636	0.007	0.007	0.000	0.000	0.000	0.000
98	A	128	THR	0	0.007	-0.012	26.917	0.000	0.000	0.000	0.000	0.000	0.000
99	A	129	THR	0	0.018	0.021	29.957	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.727	-0.812	33.223	0.018	0.018	0.000	0.000	0.000	0.000
101	A	131	TYR	0	-0.041	-0.024	28.243	0.005	0.005	0.000	0.000	0.000	0.000
102	A	132	VAL	0	0.012	0.000	32.678	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.816	-0.899	33.098	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	134	SER	0	-0.011	-0.022	32.624	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	135	LEU	0	0.010	0.000	31.358	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	136	LEU	0	0.002	-0.004	26.261	0.000	0.000	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.036	0.014	27.568	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	138	ASP	-1	-0.775	-0.863	28.566	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.060	-0.036	23.358	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	140	GLU	-1	-0.854	-0.913	23.472	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	141	PHE	0	-0.012	-0.024	21.859	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	142	ASN	0	-0.065	-0.029	23.089	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	143	GLY	0	-0.012	-0.020	24.389	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	144	ARG	1	0.900	0.968	18.964	0.223	0.223	0.000	0.000	0.000	0.000
115	A	145	HIS	0	-0.024	-0.030	22.055	0.004	0.004	0.000	0.000	0.000	0.000
116	A	146	TYR	0	-0.018	-0.018	16.145	0.000	0.000	0.000	0.000	0.000	0.000
117	A	147	ALA	0	-0.059	-0.026	19.235	0.005	0.005	0.000	0.000	0.000	0.000
118	A	148	VAL	0	0.008	0.016	21.717	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	149	PRO	0	-0.020	0.007	24.735	0.006	0.006	0.000	0.000	0.000	0.000
120	A	150	TYR	0	-0.027	-0.057	26.488	0.010	0.010	0.000	0.000	0.000	0.000
121	A	151	ALA	0	0.014	0.022	28.525	0.004	0.004	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.737	0.849	29.162	0.016	0.016	0.000	0.000	0.000	0.000
123	A	153	SER	0	0.012	0.003	32.779	0.003	0.003	0.000	0.000	0.000	0.000
124	A	154	THR	0	0.058	0.013	35.710	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	155	PRO	0	-0.030	-0.004	38.381	0.004	0.004	0.000	0.000	0.000	0.000
126	A	156	LEU	0	0.020	0.015	41.274	0.001	0.001	0.000	0.000	0.000	0.000
127	A	157	PHE	0	-0.002	-0.003	44.663	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	158	TYR	0	-0.017	-0.022	43.925	0.003	0.003	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.023	-0.046	50.113	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	160	ASN	0	0.033	0.024	53.899	0.002	0.002	0.000	0.000	0.000	0.000
131	A	161	LYS	1	0.893	0.924	56.802	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.015	0.017	59.400	0.000	0.000	0.000	0.000	0.000	0.000
133	A	163	ALA	0	-0.002	-0.008	59.486	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	TRP	0	0.041	-0.012	55.280	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.037	-0.015	61.253	0.000	0.000	0.000	0.000	0.000	0.000
136	A	166	GLN	0	-0.055	-0.021	64.579	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	167	ALA	0	-0.034	-0.011	63.029	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	GLY	0	-0.012	0.006	65.173	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	169	LEU	0	-0.041	-0.011	59.795	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	170	PRO	0	-0.011	-0.005	60.354	0.001	0.001	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.789	-0.869	58.547	0.000	0.000	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.765	0.847	56.018	0.011	0.011	0.000	0.000	0.000	0.000
143	A	173	GLY	0	0.061	0.034	53.011	0.000	0.000	0.000	0.000	0.000	0.000
144	A	174	PRO	0	-0.045	-0.015	52.464	0.000	0.000	0.000	0.000	0.000	0.000
145	A	175	GLN	0	0.039	0.005	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	176	SER	0	0.004	0.011	52.427	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	177	TRP	0	0.072	0.018	47.220	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	SER	0	0.037	0.008	52.545	0.000	0.000	0.000	0.000	0.000	0.000
149	A	179	GLU	-1	-0.738	-0.824	55.811	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	180	PHE	0	-0.003	-0.003	53.568	0.001	0.001	0.000	0.000	0.000	0.000
151	A	181	ASP	-1	-0.790	-0.862	55.576	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	182	GLU	-1	-0.931	-0.956	57.130	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	183	TRP	0	-0.001	-0.013	56.895	0.001	0.001	0.000	0.000	0.000	0.000
154	A	184	GLY	0	-0.002	0.013	58.619	0.001	0.001	0.000	0.000	0.000	0.000
155	A	185	PRO	0	0.013	-0.016	59.232	0.001	0.001	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.759	-0.829	62.494	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	187	LEU	0	-0.002	-0.015	57.833	0.001	0.001	0.000	0.000	0.000	0.000
158	A	188	GLN	0	-0.013	-0.026	59.514	0.000	0.000	0.000	0.000	0.000	0.000
159	A	189	ARG	1	0.792	0.867	61.883	0.007	0.007	0.000	0.000	0.000	0.000
160	A	190	VAL	0	-0.050	-0.021	62.985	0.001	0.001	0.000	0.000	0.000	0.000
161	A	191	VAL	0	-0.063	-0.009	59.335	0.001	0.001	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.017	0.024	62.689	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	ALA	0	-0.013	-0.026	62.899	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	194	GLY	0	-0.017	-0.012	60.417	0.001	0.001	0.000	0.000	0.000	0.000
165	A	195	ARG	1	0.828	0.920	58.093	0.003	0.003	0.000	0.000	0.000	0.000
166	A	196	SER	0	0.017	0.019	55.299	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	197	ALA	0	0.038	0.031	56.892	0.001	0.001	0.000	0.000	0.000	0.000
168	A	198	HIS	1	0.812	0.909	49.174	0.016	0.016	0.000	0.000	0.000	0.000
169	A	199	GLY	0	0.056	0.043	50.505	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	200	TRP	0	-0.052	-0.051	46.468	0.000	0.000	0.000	0.000	0.000	0.000
171	A	201	ALA	0	0.046	0.016	42.442	0.001	0.001	0.000	0.000	0.000	0.000
172	A	202	ASN	0	0.108	0.061	41.897	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.000	-0.033	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.844	-0.898	37.148	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.039	-0.024	36.762	0.000	0.000	0.000	0.000	0.000	0.000
176	A	206	ILE	0	-0.032	0.007	38.817	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	207	SER	0	0.005	0.002	36.431	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	208	TRP	0	-0.061	-0.022	34.914	0.000	0.000	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.012	-0.011	37.651	0.000	0.000	0.000	0.000	0.000	0.000
180	A	210	PHE	0	-0.001	-0.013	41.230	0.001	0.001	0.000	0.000	0.000	0.000
181	A	211	GLN	0	0.003	-0.008	35.223	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	212	GLY	0	0.063	0.042	40.459	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	213	PRO	0	-0.006	-0.006	42.775	0.000	0.000	0.000	0.000	0.000	0.000
184	A	214	ASN	0	-0.005	-0.006	41.249	0.000	0.000	0.000	0.000	0.000	0.000
185	A	215	TRP	0	-0.042	-0.031	36.506	0.001	0.001	0.000	0.000	0.000	0.000
186	A	216	ALA	0	-0.006	0.004	43.554	0.000	0.000	0.000	0.000	0.000	0.000
187	A	217	PHE	0	-0.103	-0.049	46.938	0.002	0.002	0.000	0.000	0.000	0.000
188	A	218	GLY	0	0.000	0.005	46.113	0.000	0.000	0.000	0.000	0.000	0.000
189	A	219	GLY	0	-0.031	-0.006	44.503	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.030	-0.008	39.019	0.000	0.000	0.000	0.000	0.000	0.000
191	A	221	TYR	0	-0.078	-0.069	36.305	0.000	0.000	0.000	0.000	0.000	0.000
192	A	222	SER	0	-0.035	-0.029	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	223	ASP	-1	-0.805	-0.871	36.701	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	224	LYS	1	0.888	0.922	31.978	0.081	0.081	0.000	0.000	0.000	0.000
195	A	225	TRP	0	0.034	0.000	25.756	0.004	0.004	0.000	0.000	0.000	0.000
196	A	226	THR	0	-0.007	0.013	32.110	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	227	LEU	0	-0.012	-0.010	33.907	0.006	0.006	0.000	0.000	0.000	0.000
198	A	228	THR	0	0.029	-0.005	37.265	0.000	0.000	0.000	0.000	0.000	0.000
199	A	229	LEU	0	-0.007	0.008	38.523	0.005	0.005	0.000	0.000	0.000	0.000
200	A	230	THR	0	-0.049	-0.039	41.877	0.003	0.003	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.910	-0.941	43.352	-0.062	-0.062	0.000	0.000	0.000	0.000
202	A	232	PRO	0	0.017	-0.003	45.887	0.002	0.002	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.030	0.025	46.853	0.002	0.002	0.000	0.000	0.000	0.000
204	A	234	THR	0	0.030	0.012	42.598	0.003	0.003	0.000	0.000	0.000	0.000
205	A	235	ILE	0	-0.013	-0.003	45.835	0.002	0.002	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.014	0.006	48.309	0.002	0.002	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.045	0.035	46.628	0.002	0.002	0.000	0.000	0.000	0.000
208	A	238	GLY	0	0.016	-0.005	47.514	0.002	0.002	0.000	0.000	0.000	0.000
209	A	239	ASN	0	-0.083	-0.063	48.157	0.003	0.003	0.000	0.000	0.000	0.000
210	A	240	PHE	0	0.017	0.026	50.380	0.002	0.002	0.000	0.000	0.000	0.000
211	A	241	TYR	0	0.001	-0.016	46.607	0.002	0.002	0.000	0.000	0.000	0.000
212	A	242	ARG	1	0.881	0.935	50.390	0.032	0.032	0.000	0.000	0.000	0.000
213	A	243	ASN	0	-0.014	-0.025	52.106	0.002	0.002	0.000	0.000	0.000	0.000
214	A	244	SER	0	0.013	0.013	52.362	0.002	0.002	0.000	0.000	0.000	0.000
215	A	245	ILE	0	-0.063	-0.021	49.928	0.001	0.001	0.000	0.000	0.000	0.000
216	A	246	HIS	0	-0.082	-0.031	52.613	0.001	0.001	0.000	0.000	0.000	0.000
217	A	247	GLY	0	-0.034	-0.015	57.002	0.001	0.001	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.777	0.862	58.689	0.019	0.019	0.000	0.000	0.000	0.000
219	A	249	GLY	0	0.014	0.019	57.923	0.001	0.001	0.000	0.000	0.000	0.000
220	A	250	TYR	0	-0.089	-0.060	54.869	0.001	0.001	0.000	0.000	0.000	0.000
221	A	251	ALA	0	-0.020	-0.023	52.651	0.001	0.001	0.000	0.000	0.000	0.000
222	A	252	ALA	0	0.054	0.030	52.860	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	253	VAL	0	-0.060	-0.027	46.761	0.000	0.000	0.000	0.000	0.000	0.000
224	A	254	ALA	0	0.020	0.016	47.831	0.001	0.001	0.000	0.000	0.000	0.000
225	A	255	ASN	0	-0.067	-0.037	44.884	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	ASP	-1	-0.862	-0.930	44.389	0.002	0.002	0.000	0.000	0.000	0.000
227	A	257	ILE	0	0.017	0.003	43.840	0.001	0.001	0.000	0.000	0.000	0.000
228	A	258	ALA	0	0.018	0.005	44.390	0.001	0.001	0.000	0.000	0.000	0.000
229	A	259	ASN	0	0.003	-0.002	46.381	0.002	0.002	0.000	0.000	0.000	0.000
230	A	260	GLU	-1	-0.814	-0.906	48.466	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	261	PHE	0	-0.049	-0.016	49.660	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	ALA	0	0.000	-0.007	49.843	0.001	0.001	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.035	-0.036	51.814	0.001	0.001	0.000	0.000	0.000	0.000
234	A	264	GLY	0	-0.020	0.003	54.321	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	ILE	0	0.011	0.015	53.926	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	266	LEU	0	-0.001	0.006	50.478	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	267	ALA	0	-0.006	-0.004	54.656	0.001	0.001	0.000	0.000	0.000	0.000
238	A	268	SER	0	0.007	-0.011	52.688	0.000	0.000	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.009	0.005	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	270	VAL	0	-0.022	0.005	43.632	0.001	0.001	0.000	0.000	0.000	0.000
241	A	271	ALA	0	0.007	0.005	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	272	SER	0	0.056	0.024	37.961	0.001	0.001	0.000	0.000	0.000	0.000
243	A	273	THR	0	0.087	0.046	38.932	0.001	0.001	0.000	0.000	0.000	0.000
244	A	274	GLY	0	0.023	0.014	38.634	0.003	0.003	0.000	0.000	0.000	0.000
245	A	275	SER	0	-0.044	-0.024	39.535	0.002	0.002	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.021	0.025	42.660	0.001	0.001	0.000	0.000	0.000	0.000
247	A	277	ALA	0	0.049	0.026	43.029	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.034	0.014	44.223	0.001	0.001	0.000	0.000	0.000	0.000
249	A	279	ILE	0	0.008	-0.002	45.655	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	THR	0	-0.061	-0.044	48.090	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	281	ALA	0	-0.034	-0.004	48.279	0.000	0.000	0.000	0.000	0.000	0.000
252	A	282	SER	0	-0.045	-0.023	48.889	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	ALA	0	-0.014	0.006	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	284	ARG	1	0.910	0.955	53.909	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	285	PHE	0	-0.055	-0.027	54.321	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.852	-0.925	56.854	0.006	0.006	0.000	0.000	0.000	0.000
257	A	287	PHE	0	-0.030	-0.021	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	288	GLY	0	0.027	0.020	53.695	0.001	0.001	0.000	0.000	0.000	0.000
259	A	289	ALA	0	-0.029	-0.025	48.231	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	ALA	0	-0.005	-0.003	49.441	0.001	0.001	0.000	0.000	0.000	0.000
261	A	291	PRO	0	0.038	0.023	46.395	0.000	0.000	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.042	-0.037	43.196	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	PRO	0	-0.036	-0.007	46.945	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	THR	0	0.020	0.025	46.688	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	295	GLY	0	-0.007	-0.011	47.031	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	PRO	0	-0.036	-0.031	48.449	0.002	0.002	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.921	-0.960	49.344	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	298	ALA	0	-0.035	-0.011	48.811	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	ALA	0	-0.005	0.012	45.149	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	PRO	0	0.032	0.008	41.165	0.001	0.001	0.000	0.000	0.000	0.000
271	A	301	ALA	0	-0.017	-0.008	42.645	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	302	CYS	0	-0.060	-0.023	41.220	0.002	0.002	0.000	0.000	0.000	0.000
273	A	303	PRO	0	-0.016	0.014	36.159	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	304	THR	0	0.049	-0.001	32.707	0.004	0.004	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.040	0.010	32.458	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	306	GLY	0	-0.026	0.012	30.885	0.006	0.006	0.000	0.000	0.000	0.000
277	A	307	ALA	0	0.006	-0.008	25.947	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	308	GLY	0	0.043	0.024	24.884	0.008	0.008	0.000	0.000	0.000	0.000
279	A	309	LEU	0	-0.047	-0.015	21.764	0.002	0.002	0.000	0.000	0.000	0.000
280	A	310	ALA	0	0.044	0.017	17.684	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	311	ILE	0	0.038	0.018	13.563	0.038	0.038	0.000	0.000	0.000	0.000
282	A	312	PRO	0	0.010	0.009	11.134	-0.076	-0.076	0.000	0.000	0.000	0.000
283	A	313	ALA	0	0.016	0.010	9.257	0.077	0.077	0.000	0.000	0.000	0.000
284	A	314	LYS	1	0.788	0.886	4.707	1.103	1.204	-0.001	-0.016	-0.084	0.000
285	A	315	LEU	0	-0.009	0.016	6.622	0.414	0.414	0.000	0.000	0.000	0.000
286	A	316	SER	0	0.029	0.000	7.995	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	317	GLU	-1	-0.789	-0.905	8.865	-0.097	-0.097	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.974	-0.976	11.793	0.565	0.565	0.000	0.000	0.000	0.000
289	A	319	ARG	1	0.742	0.822	10.492	-0.875	-0.875	0.000	0.000	0.000	0.000
290	A	320	LYS	1	0.854	0.940	9.246	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	321	VAL	0	0.031	0.017	14.475	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	322	ASN	0	0.006	-0.008	16.427	-0.089	-0.089	0.000	0.000	0.000	0.000
293	A	323	ALA	0	0.042	0.027	16.063	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	324	LEU	0	0.036	0.015	18.084	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.882	0.953	20.332	-0.259	-0.259	0.000	0.000	0.000	0.000
296	A	326	PHE	0	-0.003	-0.002	21.269	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	327	ILE	0	0.020	0.003	19.502	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	328	ALA	0	0.012	0.016	23.603	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	329	PHE	0	-0.020	-0.004	25.965	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	330	VAL	0	-0.024	-0.010	25.868	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	331	THR	0	-0.037	-0.011	27.100	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	332	ASN	0	-0.003	0.015	29.644	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	333	PRO	0	0.052	0.012	31.929	0.000	0.000	0.000	0.000	0.000	0.000
304	A	334	THR	0	0.029	0.015	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	335	ASN	0	-0.061	-0.040	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	336	THR	0	0.006	0.018	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	337	ALA	0	0.046	0.031	34.039	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	338	TYR	0	0.011	0.006	34.495	0.001	0.001	0.000	0.000	0.000	0.000
309	A	339	PHE	0	0.033	-0.004	30.936	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	SER	0	-0.037	-0.015	34.935	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	341	GLN	0	-0.039	-0.043	37.438	0.001	0.001	0.000	0.000	0.000	0.000
312	A	342	GLN	0	-0.099	-0.038	36.683	0.002	0.002	0.000	0.000	0.000	0.000
313	A	343	THR	0	-0.067	-0.048	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	344	GLY	0	-0.017	0.006	37.342	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	345	TYR	0	-0.086	-0.042	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	346	LEU	0	-0.018	0.007	35.838	0.002	0.002	0.000	0.000	0.000	0.000
317	A	347	PRO	0	0.040	0.021	35.073	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	VAL	0	-0.013	-0.019	30.374	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	349	ARG	1	0.796	0.884	30.688	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	350	LYS	1	0.800	0.875	35.000	0.013	0.013	0.000	0.000	0.000	0.000
321	A	351	SER	0	-0.011	-0.038	36.993	0.002	0.002	0.000	0.000	0.000	0.000
322	A	352	ALA	0	-0.009	-0.004	37.307	0.003	0.003	0.000	0.000	0.000	0.000
323	A	353	VAL	0	-0.020	-0.007	39.264	0.002	0.002	0.000	0.000	0.000	0.000
324	A	354	ASP	-1	-0.942	-0.980	42.194	0.018	0.018	0.000	0.000	0.000	0.000
325	A	355	ASP	-1	-0.844	-0.899	40.326	0.047	0.047	0.000	0.000	0.000	0.000
326	A	356	ALA	0	-0.009	-0.016	42.634	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	357	SER	0	-0.039	-0.036	42.033	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	358	GLU	-1	-0.770	-0.896	41.521	0.027	0.027	0.000	0.000	0.000	0.000
329	A	359	ARG	1	0.871	0.947	43.766	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	360	HIS	0	-0.075	-0.039	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	361	TYR	0	0.023	0.016	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	362	LEU	0	0.010	-0.009	43.975	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	363	ALA	0	-0.110	-0.049	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	364	ASP	-1	-0.852	-0.901	49.885	0.024	0.024	0.000	0.000	0.000	0.000
335	A	365	ASN	0	-0.114	-0.054	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	366	PRO	0	0.065	0.021	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	367	ARG	1	0.903	0.950	48.629	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	368	ALA	0	0.032	0.017	44.359	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	369	ARG	1	0.970	0.987	44.602	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	370	VAL	0	-0.024	0.000	46.292	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	371	ALA	0	-0.041	-0.024	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	372	LEU	0	-0.006	-0.003	40.639	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	373	ASP	-1	-0.888	-0.949	42.306	0.001	0.001	0.000	0.000	0.000	0.000
344	A	374	GLN	0	-0.003	-0.003	42.234	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	375	LEU	0	0.004	0.005	36.979	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	376	PRO	0	-0.022	0.000	39.103	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	377	HIS	0	-0.041	-0.007	40.973	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	378	THR	0	-0.049	-0.014	37.699	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	379	ARG	1	0.892	0.950	37.131	0.053	0.053	0.000	0.000	0.000	0.000
350	A	380	THR	0	0.034	0.015	31.517	0.003	0.003	0.000	0.000	0.000	0.000
351	A	381	GLN	0	0.003	-0.003	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.737	-0.853	32.573	-0.070	-0.070	0.000	0.000	0.000	0.000
353	A	383	TYR	0	0.049	0.016	29.494	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	384	ALA	0	-0.027	-0.017	30.234	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	385	ARG	1	0.789	0.877	32.058	0.052	0.052	0.000	0.000	0.000	0.000
356	A	386	VAL	0	-0.014	-0.007	28.133	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	PHE	0	0.010	0.008	25.848	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	388	LEU	0	-0.041	0.002	25.926	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	389	PRO	0	0.009	-0.012	24.847	0.010	0.010	0.000	0.000	0.000	0.000
360	A	390	GLY	0	0.047	0.022	27.360	0.003	0.003	0.000	0.000	0.000	0.000
361	A	391	GLY	0	0.031	0.016	30.240	0.008	0.008	0.000	0.000	0.000	0.000
362	A	392	ASP	-1	-0.787	-0.906	31.212	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	393	ARG	1	0.828	0.922	32.134	0.045	0.045	0.000	0.000	0.000	0.000
364	A	394	ILE	0	-0.031	-0.020	33.001	0.005	0.005	0.000	0.000	0.000	0.000
365	A	395	ILE	0	0.010	0.002	35.580	0.004	0.004	0.000	0.000	0.000	0.000
366	A	396	SER	0	-0.040	-0.026	36.891	0.005	0.005	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.018	0.016	38.724	0.004	0.004	0.000	0.000	0.000	0.000
368	A	398	GLY	0	-0.029	-0.029	40.570	0.002	0.002	0.000	0.000	0.000	0.000
369	A	399	LEU	0	0.031	0.006	40.997	0.002	0.002	0.000	0.000	0.000	0.000
370	A	400	GLU	-1	-0.800	-0.887	43.167	-0.025	-0.025	0.000	0.000	0.000	0.000
371	A	401	SER	0	-0.050	-0.014	44.752	0.003	0.003	0.000	0.000	0.000	0.000
372	A	402	ILE	0	-0.049	-0.028	45.900	0.002	0.002	0.000	0.000	0.000	0.000
373	A	403	GLY	0	0.037	0.015	47.765	0.002	0.002	0.000	0.000	0.000	0.000
374	A	404	LEU	0	0.010	0.001	47.059	0.002	0.002	0.000	0.000	0.000	0.000
375	A	405	ARG	1	0.881	0.932	46.214	0.034	0.034	0.000	0.000	0.000	0.000
376	A	406	GLY	0	0.069	0.063	51.755	0.000	0.000	0.000	0.000	0.000	0.000
377	A	407	ALA	0	-0.068	-0.019	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	408	ASP	-1	-0.776	-0.903	50.911	-0.040	-0.040	0.000	0.000	0.000	0.000
379	A	409	VAL	0	0.043	0.046	47.772	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	410	THR	0	0.059	0.041	47.513	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	411	LYS	1	0.928	0.967	47.488	0.042	0.042	0.000	0.000	0.000	0.000
382	A	412	THR	0	-0.069	-0.049	44.179	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	413	PHE	0	0.043	0.007	43.108	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	414	THR	0	0.008	-0.002	42.455	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	415	ASN	0	-0.071	-0.035	41.990	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	416	ILE	0	0.037	0.021	38.103	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	417	GLN	0	0.086	0.050	38.040	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.915	0.956	37.650	0.066	0.066	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.904	0.951	36.319	0.064	0.064	0.000	0.000	0.000	0.000
390	A	420	LEU	0	0.024	0.014	33.485	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	421	GLN	0	-0.008	-0.013	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	422	VAL	0	-0.003	0.003	32.672	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	423	ILE	0	-0.039	-0.022	28.799	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.039	0.014	28.254	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	425	ASP	-1	-0.813	-0.904	27.840	-0.156	-0.156	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.816	0.915	26.497	0.155	0.155	0.000	0.000	0.000	0.000
397	A	427	GLN	0	-0.049	-0.014	24.085	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	428	ILE	0	0.013	0.007	22.928	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	429	MET	0	0.049	0.036	23.661	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.942	0.969	22.465	0.244	0.244	0.000	0.000	0.000	0.000
401	A	431	LYS	1	0.867	0.920	18.849	0.279	0.279	0.000	0.000	0.000	0.000
402	A	432	LEU	0	0.004	0.016	19.880	-0.025	-0.025	0.000	0.000	0.000	0.000
403	A	433	ALA	0	-0.031	0.013	20.471	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)