FMO DATABASE

FMODB ID: JQ759

Calculation Name: 3T5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ37

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6583672.453143
FMO2-HF: Nuclear repulsion	6431957.803691
FMO2-HF: Total energy	-151714.649453
FMO2-MP2: Total energy	-152152.439601

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.
-9.591	-5.28	7.804	-1.502	-10.611	-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 : -0.029 / q_NPA : -0.006

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	ASN	0	0.037	0.010	3.753	-0.407	1.815	-0.007	-0.948	-1.268	0.002
4	A	4	ILE	0	0.036	0.009	5.492	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.046	0.017	8.797	0.049	0.049	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.020	-0.028	3.485	-0.308	0.284	0.016	-0.132	-0.476	0.000
7	A	7	MET	0	0.014	0.030	9.034	0.169	0.169	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.003	0.016	10.717	0.102	0.102	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.899	0.952	8.503	1.314	1.314	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.024	-0.019	8.059	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.909	0.966	13.441	0.071	0.071	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.012	-0.010	16.400	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.078	-0.044	15.750	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.042	-0.016	15.971	0.031	0.031	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.048	-0.034	18.654	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.027	0.030	20.929	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.952	0.945	22.630	0.083	0.083	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.035	0.013	22.742	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.065	0.027	24.634	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.003	-0.010	21.845	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.014	-0.024	23.657	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.045	-0.015	25.802	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.784	-0.865	29.530	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.045	0.016	31.642	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.012	0.002	34.714	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.054	-0.044	31.894	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.927	-0.952	34.781	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.033	0.012	28.736	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.843	0.896	29.901	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.011	0.009	24.574	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.009	-0.003	24.976	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.049	-0.009	18.797	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.025	-0.009	20.167	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.011	0.010	21.418	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.026	0.024	18.802	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.072	0.041	15.490	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.014	-0.004	17.826	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.001	-0.019	20.244	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.029	0.011	16.230	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.028	-0.011	15.099	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.968	1.007	17.079	0.222	0.222	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.069	-0.024	18.524	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.014	0.010	14.426	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.826	-0.894	16.379	-0.380	-0.380	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.003	-0.003	18.588	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.043	-0.031	16.700	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.015	-0.009	16.135	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.033	-0.002	18.000	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.067	-0.029	21.331	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.023	-0.014	20.221	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.082	-0.025	15.265	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.025	0.007	13.934	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.868	0.925	4.838	1.418	1.418	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.027	-0.013	10.893	0.041	0.041	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.845	-0.908	12.378	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.814	0.892	15.305	0.059	0.059	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.012	0.003	17.451	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.003	0.000	19.720	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.031	-0.010	19.682	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	0.010	23.813	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.015	0.000	25.510	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.014	0.002	28.167	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.058	0.027	26.907	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.038	0.009	26.057	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.049	0.020	23.139	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.834	-0.928	22.689	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.018	0.009	21.638	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.030	-0.030	20.003	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.058	-0.026	18.300	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.036	0.015	17.699	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.030	0.018	14.886	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.001	-0.007	13.141	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.001	-0.005	12.966	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.027	0.005	13.115	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.008	-0.002	10.156	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.728	0.827	8.625	0.524	0.524	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.008	0.006	8.773	-0.235	-0.235	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.023	0.008	8.293	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.057	-0.011	8.936	0.126	0.126	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.032	-0.018	12.258	0.064	0.064	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.018	0.023	14.557	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.016	-0.009	17.511	0.047	0.047	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.018	-0.002	19.310	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.006	-0.009	22.458	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.045	0.010	26.022	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.034	0.003	28.802	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.897	0.947	31.396	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.041	-0.001	29.754	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.014	0.016	33.850	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.065	0.010	34.892	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.030	0.009	34.545	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.955	32.365	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.004	-0.003	29.713	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.073	0.041	29.648	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.002	-0.003	28.788	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.003	0.008	25.098	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.027	25.546	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.012	-0.022	25.486	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.825	-0.852	25.007	0.071	0.071	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.027	-0.001	21.297	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.004	0.005	21.015	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.047	-0.034	21.210	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.915	0.976	19.856	0.210	0.210	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	0.003	21.533	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.007	0.007	22.810	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.008	0.010	22.048	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.004	-0.008	25.878	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.021	0.002	29.045	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.043	0.012	31.274	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.007	-0.014	33.759	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.027	-0.021	32.181	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.026	0.016	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.013	0.008	35.983	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.017	0.001	33.889	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.020	0.013	30.453	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.885	-0.951	34.406	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.049	-0.021	37.563	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.002	0.001	32.224	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.839	0.927	33.033	0.064	0.064	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.016	0.001	35.869	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.106	-0.047	34.528	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.037	-0.038	38.980	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.913	-0.959	35.668	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.011	0.022	33.304	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.006	-0.008	28.397	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.020	0.006	29.527	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.046	-0.025	24.102	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.061	-0.023	24.955	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.031	-0.027	24.670	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.899	-0.921	25.417	-0.162	-0.162	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.040	-0.002	26.780	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.044	-0.022	25.674	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.083	0.053	28.519	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.038	-0.006	29.820	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.877	-0.935	30.479	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.015	0.004	30.555	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.003	-0.011	23.798	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.009	-0.010	27.257	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.979	-0.986	29.483	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.934	0.973	25.693	0.156	0.156	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.029	0.002	23.167	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.866	0.941	25.764	0.112	0.112	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.043	-0.024	27.723	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.043	0.006	22.170	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.003	0.021	20.135	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.037	19.904	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.953	-0.969	17.396	-0.511	-0.511	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.755	-0.870	11.823	-0.767	-0.767	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.015	0.011	10.674	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.014	-0.009	9.661	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.003	0.006	6.709	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.959	-0.983	2.621	-10.741	-8.865	1.923	-1.542	-2.257	-0.019
153	A	153	CYS	0	-0.074	-0.030	2.643	-1.569	-0.550	0.634	-0.424	-1.228	-0.001
154	A	154	GLY	0	0.061	0.021	3.119	-1.248	-1.408	2.057	0.283	-2.179	-0.005
155	A	155	GLY	0	0.002	-0.009	2.457	0.565	0.138	3.015	0.146	-2.733	-0.008
156	A	156	ASP	-1	-0.840	-0.932	2.935	1.284	0.179	0.167	1.183	-0.245	-0.001
157	A	157	ASP	-1	-0.785	-0.879	4.670	-0.876	-0.753	0.000	-0.031	-0.091	0.000
158	A	158	ASN	0	0.002	-0.021	7.223	0.070	0.070	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	0.001	9.910	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.005	-0.012	11.775	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.016	0.024	15.181	0.053	0.053	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.034	-0.017	16.414	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.032	-0.031	20.634	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.002	0.006	24.009	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.008	-0.011	26.061	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.097	0.069	28.418	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.048	-0.018	29.640	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.039	0.009	31.985	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.006	-0.015	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	1	0.872	0.952	30.731	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.012	-0.013	27.674	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.939	0.972	24.563	-0.166	-0.166	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.052	0.014	21.929	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.036	-0.015	17.759	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.004	0.005	13.991	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.003	0.018	12.999	0.103	0.103	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.048	0.027	7.821	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.034	0.028	5.344	-0.283	-0.283	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.806	-0.900	4.217	2.134	2.305	-0.001	-0.037	-0.134	0.000
180	A	180	SER	0	0.063	0.046	6.684	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.035	-0.001	10.173	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.002	0.000	7.856	-0.233	-0.233	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.022	0.001	9.227	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.016	0.013	11.149	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.023	-0.016	13.037	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.006	-0.033	11.292	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.029	-0.003	13.953	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.023	0.012	16.520	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.047	-0.028	16.631	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.065	-0.040	16.270	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.032	-0.024	18.933	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.009	0.012	21.891	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.758	-0.858	23.471	0.135	0.135	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.011	0.036	21.337	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.851	0.890	23.386	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.043	-0.022	22.048	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.883	0.932	23.871	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.686	-0.788	25.595	0.085	0.085	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.765	0.861	26.548	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.021	0.014	24.050	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.026	0.013	27.733	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.028	-0.014	24.579	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.008	-0.001	28.266	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.005	0.004	27.998	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.011	-0.011	27.703	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	MET	0	0.017	-0.002	23.165	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.029	0.014	22.669	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.006	0.009	23.559	0.019	0.019	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.091	0.033	18.708	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.030	20.086	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	0.014	21.748	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.020	0.013	17.405	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.015	-0.013	16.373	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.012	-0.012	17.954	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.010	0.003	18.683	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.015	-0.006	13.353	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.065	0.028	15.989	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.015	-0.023	17.037	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.006	0.008	16.135	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.050	-0.017	11.191	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.908	0.957	15.454	-0.144	-0.144	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.040	-0.020	18.545	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.004	0.004	20.705	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.066	-0.031	22.849	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.000	0.007	21.519	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.008	0.003	25.804	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.045	-0.051	27.961	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.023	0.019	29.818	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.052	-0.016	30.912	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.021	-0.019	31.900	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.019	0.004	34.519	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.747	-0.873	35.975	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.012	0.003	39.567	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.061	-0.044	41.004	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.888	0.924	40.468	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.035	-0.007	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TRP	0	0.014	-0.001	38.216	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.046	0.039	40.393	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.014	0.015	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.063	-0.040	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.018	0.003	36.679	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.938	-0.970	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.833	-0.902	33.352	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.813	0.897	33.792	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.041	-0.014	31.131	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	CYS	0	0.003	0.011	29.611	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.013	0.014	26.115	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.056	0.028	29.691	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.008	0.024	27.994	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.030	-0.037	28.813	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.051	0.026	30.758	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.119	0.045	32.972	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.038	-0.018	36.271	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.020	0.008	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.071	0.042	34.674	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.006	0.022	38.232	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.010	-0.020	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.018	0.015	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.884	0.965	41.541	-0.051	-0.051	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.065	-0.034	43.995	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.022	0.002	43.597	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.063	0.006	46.713	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.874	-0.933	44.294	0.017	0.017	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.000	0.000	42.034	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.025	-0.006	45.923	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.961	-0.987	49.153	0.024	0.024	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.077	-0.014	41.030	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.901	-0.963	44.063	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.009	-0.006	38.765	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.005	0.006	39.077	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.868	-0.924	34.945	0.038	0.038	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.035	-0.010	32.869	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.751	0.840	27.864	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.018	-0.050	26.616	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.001	-0.006	31.235	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.009	-0.002	24.969	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.028	-0.039	28.994	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.008	-0.003	28.216	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.004	-0.004	28.911	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.037	-0.031	30.561	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.057	0.038	34.013	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.023	0.001	35.006	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.010	-0.001	37.350	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.747	-0.887	41.116	0.071	0.071	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.003	-0.002	42.511	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.002	-0.009	39.422	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.033	0.022	37.678	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.836	0.909	40.284	-0.070	-0.070	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.058	-0.025	43.460	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.035	-0.037	38.446	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.101	0.057	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.046	-0.008	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.789	0.884	42.079	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.069	-0.030	40.585	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.030	0.003	36.264	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.866	-0.908	34.023	0.107	0.107	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.049	-0.048	33.230	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.021	0.031	27.098	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.056	0.031	29.765	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.031	0.021	27.200	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.090	-0.060	26.122	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.003	0.003	22.814	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.051	0.035	22.611	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.017	-0.019	20.470	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.732	-0.851	19.260	0.230	0.230	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.003	-0.005	18.100	0.037	0.037	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.013	-0.009	15.432	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.006	-0.007	17.557	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.001	0.004	19.279	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.060	0.032	20.292	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.031	-0.019	22.148	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.013	-0.018	23.496	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.011	-0.004	26.515	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.014	-0.011	26.560	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.022	-0.015	30.215	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.946	-0.965	32.671	0.135	0.135	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.773	-0.849	33.041	0.140	0.140	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.064	-0.025	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.031	-0.024	36.085	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.779	0.868	35.463	-0.133	-0.133	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.782	0.880	35.442	-0.133	-0.133	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.026	0.017	36.789	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.026	-0.018	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.003	0.011	33.333	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.007	-0.025	29.701	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.006	-0.002	29.030	0.010	0.010	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.926	0.966	27.239	-0.183	-0.183	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.012	-0.008	22.625	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.010	0.005	19.348	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	MET	0	0.017	0.007	17.774	0.015	0.015	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.057	-0.019	14.090	0.027	0.027	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.006	0.009	15.949	0.063	0.063	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.851	-0.891	18.707	0.416	0.416	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.050	-0.050	21.449	0.004	0.004	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.006	0.007	24.483	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.019	0.014	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.807	0.898	28.617	-0.191	-0.191	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.028	0.011	31.030	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.924	-0.961	33.998	0.131	0.131	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.773	-0.874	35.797	0.150	0.150	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.062	-0.041	32.239	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.060	-0.018	31.154	0.015	0.015	0.000	0.000	0.000	0.000
343	A	343	ILE	0	-0.007	0.001	26.306	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.772	0.862	30.011	-0.158	-0.158	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.858	-0.933	28.419	0.227	0.227	0.000	0.000	0.000	0.000
346	A	346	HIS	1	0.803	0.882	30.223	-0.188	-0.188	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.015	0.021	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.875	-0.934	34.824	0.124	0.124	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.011	0.002	34.184	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.792	-0.868	29.613	0.182	0.182	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.025	0.019	26.870	0.013	0.013	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.011	0.017	25.198	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.015	-0.021	19.809	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.927	0.981	18.284	-0.465	-0.465	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.022	-0.047	16.021	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.873	-0.925	10.512	1.043	1.043	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.087	-0.039	11.898	0.047	0.047	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.057	-0.031	14.238	-0.068	-0.068	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.061	-0.015	13.777	0.066	0.066	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.843	0.930	10.037	-0.815	-0.815	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.956	-0.986	14.145	0.283	0.283	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.067	-0.077	17.604	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	363	TRP	0	-0.015	-0.026	16.381	0.008	0.008	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.031	-0.008	20.609	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.792	0.858	22.685	-0.113	-0.113	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.044	0.015	23.218	0.017	0.017	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.858	-0.905	24.282	0.131	0.131	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.025	0.006	25.202	0.007	0.007	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.021	0.003	19.536	0.008	0.008	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.742	0.843	22.353	-0.131	-0.131	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.831	-0.899	24.234	0.168	0.168	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.022	0.002	22.647	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.020	-0.004	17.401	0.016	0.016	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.797	-0.877	22.962	0.207	0.207	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.077	-0.054	23.142	0.019	0.019	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.002	0.002	19.510	0.009	0.009	0.000	0.000	0.000	0.000
377	A	377	TRP	0	-0.021	-0.013	19.885	0.037	0.037	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.012	0.009	20.330	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.806	0.857	22.334	-0.197	-0.197	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.027	-0.046	24.911	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.014	0.010	26.726	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.844	-0.884	29.550	0.147	0.147	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.025	-0.014	31.578	0.009	0.009	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.015	-0.002	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.902	-0.943	34.126	0.123	0.123	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.004	0.009	29.279	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.694	-0.839	33.491	0.145	0.145	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.856	-0.934	34.182	0.150	0.150	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.908	-0.923	34.085	0.143	0.143	0.000	0.000	0.000	0.000
390	A	390	GLY	0	-0.006	-0.011	30.491	0.011	0.011	0.000	0.000	0.000	0.000
391	A	391	TYR	0	-0.169	-0.119	30.126	0.011	0.011	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.020	0.012	28.162	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.029	0.005	31.762	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.001	0.008	29.806	0.004	0.004	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.762	0.846	33.926	-0.127	-0.127	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.936	-0.948	35.048	0.098	0.098	0.000	0.000	0.000	0.000

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