FMO DATABASE

FMODB ID: 496ZN

Calculation Name: 3I4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q63SY3

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6874406.659272
FMO2-HF: Nuclear repulsion	6715426.900572
FMO2-HF: Total energy	-158979.758701
FMO2-MP2: Total energy	-159444.286879

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.209	-10.099	12.305	-6.607	-10.808	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.010

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	ARG	1	1.015	0.987	3.803	-1.160	0.886	-0.014	-0.993	-1.039	0.005
4	A	4	GLN	0	0.071	0.049	6.182	0.108	0.108	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.049	0.013	2.455	-1.347	-1.606	8.519	-2.911	-5.349	-0.016
6	A	6	GLN	0	-0.022	-0.028	2.193	-1.749	-0.133	2.155	-1.261	-2.510	-0.003
7	A	7	ALA	0	0.023	0.017	4.485	-1.152	-1.081	0.005	-0.021	-0.054	0.000
8	A	8	GLN	0	-0.041	-0.023	6.885	-0.298	-0.298	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.905	-0.957	2.469	-9.181	-7.545	1.640	-1.421	-1.856	-0.018
10	A	10	LEU	0	-0.001	0.011	6.462	-0.406	-0.406	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.003	0.000	9.526	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.953	7.348	0.736	0.736	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.052	-0.015	10.115	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.010	-0.027	11.676	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.915	-0.949	14.343	0.118	0.118	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.070	-0.043	12.945	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.889	-0.950	14.887	-0.351	-0.351	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	-0.002	16.546	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.796	0.923	18.362	0.204	0.204	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.021	-0.023	15.209	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	LYS	1	1.023	1.020	19.896	0.108	0.108	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.039	-0.028	22.505	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.070	-0.015	21.872	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.902	0.945	22.151	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.809	0.890	17.397	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.069	-0.027	21.559	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.007	-0.012	16.548	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.044	0.032	15.596	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.079	0.021	10.998	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.949	-0.979	10.936	0.582	0.582	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.844	-0.935	12.005	0.201	0.201	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.003	0.004	11.504	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.018	-0.016	7.055	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.812	0.910	9.831	-0.290	-0.290	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.035	-0.029	12.272	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.945	1.004	5.686	-0.146	-0.146	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.013	0.028	11.857	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.081	-0.054	8.519	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.017	0.008	7.389	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.031	-0.025	9.072	0.178	0.178	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.024	-0.015	10.591	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.913	-0.953	12.001	-0.799	-0.799	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.039	0.018	14.791	0.059	0.059	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.021	-0.021	18.042	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.031	0.003	19.202	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.062	0.050	20.068	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.926	0.974	11.764	0.739	0.739	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.990	0.986	17.298	0.455	0.455	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.040	0.031	20.716	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.032	0.010	20.431	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.941	-0.971	16.580	-0.429	-0.429	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.809	0.886	21.344	0.231	0.231	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.006	-0.005	24.777	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.023	0.011	22.437	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.004	-0.010	23.855	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.028	-0.007	26.062	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.039	-0.016	27.982	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.042	-0.041	26.009	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.031	0.005	27.535	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.921	-0.952	31.187	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.062	-0.024	34.104	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.055	-0.050	35.479	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.018	0.015	32.081	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.026	-0.006	35.433	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.018	0.017	35.773	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	-0.019	37.909	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.032	0.027	38.977	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.048	-0.020	37.492	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.001	0.003	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.012	-0.014	38.992	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.060	0.019	36.738	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.054	0.022	37.639	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.030	-0.013	40.757	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.042	0.017	35.725	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.010	-0.004	37.179	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.008	-0.012	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.003	-0.004	38.253	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.001	0.006	34.336	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.852	0.926	37.265	0.108	0.108	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.048	-0.006	40.164	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.012	0.015	39.452	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.098	-0.045	37.661	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.981	0.980	33.002	0.116	0.116	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	-0.013	32.164	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.019	0.033	32.620	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.033	-0.051	33.213	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.001	0.005	32.803	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.018	-0.012	35.621	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.078	0.033	37.868	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.031	0.014	38.358	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.002	-0.011	40.527	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.002	0.025	37.041	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.003	-0.009	40.413	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.013	-0.001	42.423	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.940	-0.986	43.809	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.011	0.006	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.035	-0.029	38.980	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.042	-0.034	36.423	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.023	-0.015	39.142	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.031	0.002	41.942	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.947	-0.958	44.269	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.052	-0.011	45.550	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.016	-0.027	43.369	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.003	0.000	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.895	-0.961	41.660	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.073	-0.061	42.924	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.028	-0.007	38.177	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.005	0.006	39.899	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.085	-0.047	36.236	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.031	0.012	36.721	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.066	0.028	32.440	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.012	0.010	31.325	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.003	-0.015	32.359	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.059	0.034	32.126	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.036	0.005	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.001	0.006	30.216	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.007	-0.007	32.398	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.006	-0.004	27.893	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.958	0.994	26.012	0.191	0.191	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.923	0.966	30.061	0.096	0.096	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.020	0.022	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.061	0.025	27.431	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.051	-0.001	30.101	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.011	-0.009	31.712	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.020	-0.016	31.163	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.022	-0.031	28.976	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.896	0.951	31.009	0.141	0.141	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.019	-0.014	34.416	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.953	-0.985	30.378	-0.199	-0.199	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.068	0.038	30.887	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.019	0.009	33.727	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.042	0.043	34.028	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.022	0.019	30.198	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.090	-0.057	34.597	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.830	-0.889	36.954	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.023	-0.001	37.231	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.800	0.914	37.333	0.128	0.128	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.006	-0.002	33.335	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.012	-0.006	29.604	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.050	-0.023	32.679	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.871	-0.934	34.626	-0.134	-0.134	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.882	-0.937	37.796	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.003	-0.019	40.439	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.087	-0.033	30.823	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.002	-0.005	35.299	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.846	-0.926	28.890	-0.215	-0.215	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.038	-0.004	31.954	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.011	0.019	27.091	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.008	0.017	28.209	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.013	-0.007	26.691	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.009	0.009	28.116	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.013	-0.006	28.558	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.004	-0.028	29.865	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.801	-0.902	31.514	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.015	-0.017	30.140	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.749	-0.852	32.197	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.035	0.028	33.786	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.062	-0.048	30.909	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.014	0.010	31.360	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.043	0.025	33.516	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.006	31.828	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.023	-0.015	26.656	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.036	0.019	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.004	0.021	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.058	0.023	27.525	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.039	-0.015	18.636	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.833	-0.915	23.042	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.011	0.013	25.048	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.020	-0.007	22.784	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.867	0.905	19.517	0.093	0.093	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.055	0.038	22.389	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.038	-0.016	25.532	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.002	0.008	19.239	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.964	-0.973	21.566	-0.219	-0.219	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.067	-0.031	22.538	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.009	-0.009	23.574	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.045	-0.025	24.637	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.016	-0.013	24.190	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	-0.012	24.917	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.016	0.014	26.482	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.031	0.052	28.560	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.002	-0.004	27.138	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.895	-0.952	32.153	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.758	-0.855	35.183	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.004	-0.005	37.003	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.011	-0.009	37.981	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.013	0.012	40.613	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.002	-0.013	40.541	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.020	-0.014	42.795	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.952	0.997	45.249	0.034	0.034	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.869	0.962	47.147	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.020	-0.005	50.656	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.039	-0.003	53.733	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.005	-0.011	56.095	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.003	0.008	56.415	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.008	-0.028	52.606	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.046	0.032	50.301	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.872	0.935	43.495	0.035	0.035	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.027	0.018	44.300	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.001	0.003	40.836	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.022	0.016	36.088	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.039	0.031	37.208	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.025	0.003	34.710	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.951	0.975	32.188	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.947	-0.986	32.140	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.023	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.012	-0.003	28.830	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.027	-0.009	28.166	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.833	0.919	27.118	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.014	0.015	26.782	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.020	-0.010	22.730	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.021	-0.005	22.475	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.044	0.015	22.472	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.852	0.908	20.058	0.079	0.079	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.014	0.005	16.825	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.024	-0.015	17.550	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.009	-0.013	18.043	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.795	-0.882	14.435	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.035	-0.013	13.474	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.035	0.002	13.733	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.003	0.016	12.960	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.029	-0.028	13.719	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.023	0.022	16.035	0.045	0.045	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.012	-0.023	18.256	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.015	-0.005	21.632	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.022	0.002	24.638	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.021	-0.015	26.305	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.005	0.000	30.054	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.851	0.917	32.444	0.049	0.049	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.030	-0.018	35.989	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.795	-0.899	38.630	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.012	-0.009	41.696	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.869	-0.927	43.450	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.021	-0.022	46.071	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.034	-0.012	44.786	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.838	-0.909	46.829	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.005	0.005	47.383	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.026	0.011	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.000	-0.007	40.922	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.017	-0.025	41.568	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.862	-0.934	43.478	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.070	-0.036	37.865	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.834	-0.922	36.729	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.850	-0.933	39.818	0.020	0.020	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.122	-0.093	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.753	-0.879	40.387	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.952	0.970	42.873	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.034	-0.014	44.593	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.009	0.004	43.693	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.006	0.016	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.021	0.003	49.638	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.033	-0.010	52.330	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.978	-0.982	53.905	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.886	0.940	48.891	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.070	-0.045	51.773	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.009	-0.013	53.553	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.809	-0.872	49.683	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.024	0.003	49.207	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.014	0.014	45.630	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.003	-0.016	46.694	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.910	0.962	48.503	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.042	-0.043	46.224	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.850	0.923	49.589	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.024	0.006	48.267	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.035	0.007	48.032	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.015	0.001	45.610	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.856	-0.930	45.018	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.020	0.016	43.830	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.008	-0.001	42.261	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.002	-0.015	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.039	-0.007	39.698	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.895	0.923	37.683	0.014	0.014	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.011	0.001	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.049	-0.043	35.094	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.028	-0.003	34.266	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.014	-0.046	31.658	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.001	0.022	30.379	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.029	-0.018	28.246	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.034	0.037	25.662	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.002	0.013	25.608	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.758	-0.875	24.184	-0.117	-0.117	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.010	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.003	0.000	30.742	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	TRP	0	0.007	-0.006	33.842	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	CYS	0	-0.036	0.005	36.736	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.978	-0.981	40.246	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.003	0.006	41.861	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.039	0.018	45.410	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.808	0.898	48.382	0.032	0.032	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.010	0.009	47.685	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.837	-0.938	47.961	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.044	0.022	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.894	-0.945	47.718	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.012	-0.024	44.476	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.004	0.005	43.807	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.964	0.978	43.572	0.035	0.035	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.975	0.999	44.518	0.026	0.026	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.007	0.001	38.328	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.016	-0.005	39.933	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.909	-0.971	39.810	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.050	-0.020	41.269	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.007	-0.002	35.507	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.001	0.002	35.511	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.871	0.945	36.884	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.043	-0.022	35.911	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.023	-0.016	30.530	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.061	0.038	32.514	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.042	-0.019	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.827	0.940	27.479	0.054	0.054	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.011	0.009	28.043	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.028	0.012	32.035	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.036	-0.029	34.273	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	TYR	0	0.073	0.017	36.207	0.006	0.006	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.043	0.024	39.775	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.034	-0.004	41.496	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	SER	0	0.049	0.017	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.015	0.001	45.658	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.026	-0.002	48.553	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.017	0.014	50.834	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.003	-0.010	52.616	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	TRP	0	0.033	0.005	47.662	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	LYS	1	1.019	0.998	54.405	0.041	0.041	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.884	0.947	57.648	0.032	0.032	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.045	-0.018	55.938	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.018	0.001	53.189	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.785	-0.874	56.656	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.887	-0.963	55.798	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.019	0.009	54.416	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.009	-0.034	52.678	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.048	-0.022	51.008	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.029	-0.016	49.881	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.821	0.909	48.519	0.045	0.045	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.028	0.021	45.730	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.031	-0.017	42.475	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.949	0.970	42.708	0.070	0.070	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.832	-0.899	43.285	-0.051	-0.051	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.005	-0.005	41.602	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.051	0.032	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.025	-0.004	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.039	-0.004	40.392	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.020	0.009	36.821	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.068	-0.032	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.883	0.946	32.847	0.087	0.087	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.027	0.022	32.843	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.013	-0.007	34.951	0.009	0.009	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.047	0.017	35.950	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.010	0.019	39.742	0.005	0.005	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.034	0.003	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.002	-0.008	41.705	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.013	0.009	43.011	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.055	0.031	43.294	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.046	0.015	44.341	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	0.025	0.012	46.815	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.006	0.007	46.753	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.001	0.028	46.122	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.012	-0.031	48.915	0.003	0.003	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.026	0.004	51.805	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.015	-0.042	51.225	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	MET	0	0.033	0.025	52.786	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.012	0.014	54.635	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.017	-0.021	57.314	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.002	0.011	55.494	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.035	0.007	58.505	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	HIS	0	0.042	0.039	60.203	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.039	0.007	62.560	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.025	-0.012	61.590	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.034	-0.018	63.653	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.855	0.926	65.653	0.037	0.037	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.056	-0.033	66.455	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.037	0.024	65.464	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	MET	0	0.000	-0.012	61.390	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.058	0.030	63.674	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.003	0.007	62.400	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.007	-0.003	55.804	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.007	0.007	59.499	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.935	-0.966	60.766	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.050	-0.019	53.849	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	GLN	0	0.019	0.005	56.289	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.015	-0.018	56.877	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.015	-0.001	55.640	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.964	-0.986	51.829	-0.068	-0.068	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.024	-0.023	52.867	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.005	0.008	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.074	-0.034	50.043	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.021	0.011	49.649	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.919	-0.951	49.307	-0.070	-0.070	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.880	0.928	48.158	0.064	0.064	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.053	0.042	45.032	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.064	-0.026	44.875	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.029	-0.049	44.037	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	0.001	0.005	46.344	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.041	0.033	47.154	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.922	0.970	48.064	0.082	0.082	0.000	0.000	0.000	0.000
394	A	394	HIS	0	0.073	0.028	47.217	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	395	GLN	0	0.023	0.009	46.345	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.801	0.886	40.956	0.106	0.106	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.788	-0.881	42.553	-0.104	-0.104	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.008	-0.013	41.169	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.007	0.010	39.941	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.054	-0.054	40.725	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.057	0.028	43.408	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	TYR	0	-0.001	0.006	33.736	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	PHE	0	-0.002	-0.039	36.639	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.896	-0.930	40.426	-0.091	-0.091	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.011	0.008	39.470	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	VAL	0	-0.028	0.001	36.538	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	THR	0	0.010	-0.004	39.110	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.003	-0.007	42.376	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.113	-0.064	37.165	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.026	0.001	38.629	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.961	-0.968	40.851	-0.083	-0.083	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.859	0.927	42.182	0.106	0.106	0.000	0.000	0.000	0.000

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