FMO DATABASE

FMODB ID: MV9QZ

Calculation Name: 4LDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDS

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	OptAll
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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7156884.792994
FMO2-HF: Nuclear repulsion	6999503.070892
FMO2-HF: Total energy	-157381.722102
FMO2-MP2: Total energy	-157843.09245

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-3.099	0.773	2.048	-1.469	-4.451	0

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.013

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	9	PHE	0	0.054	0.012	3.887	-2.072	-0.982	-0.003	-0.430	-0.657	0.001
4	A	10	ILE	0	-0.002	0.011	2.498	-1.673	-0.251	1.723	-0.686	-2.459	0.000
5	A	11	LEU	0	0.040	0.009	2.634	-0.821	0.449	0.329	-0.348	-1.251	-0.001
6	A	12	GLY	0	0.007	0.005	5.046	0.295	0.385	-0.001	-0.005	-0.084	0.000
7	A	13	ALA	0	0.007	0.004	7.658	0.098	0.098	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.025	-0.017	6.385	0.073	0.073	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.038	0.024	9.052	0.061	0.061	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.020	0.012	11.604	0.057	0.057	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.052	-0.015	11.095	0.028	0.028	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.005	-0.006	12.406	0.034	0.034	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.035	-0.011	14.778	0.032	0.032	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.017	-0.004	16.725	0.019	0.019	0.000	0.000	0.000	0.000
15	A	21	TYR	0	0.007	-0.010	16.281	0.019	0.019	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.725	-0.885	18.227	-0.116	-0.116	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.005	-0.011	21.109	0.013	0.013	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.013	0.008	21.567	0.009	0.009	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.012	-0.012	21.020	0.005	0.005	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.001	-0.010	23.436	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.015	0.008	25.419	0.009	0.009	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.028	0.008	25.775	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.013	0.014	27.132	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.026	-0.029	29.250	0.006	0.006	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.045	0.008	29.511	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.041	0.008	28.498	0.005	0.005	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.016	0.001	33.083	0.002	0.002	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.015	-0.016	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.799	0.895	34.625	0.083	0.083	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.821	-0.910	31.871	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	37	ILE	0	-0.068	-0.023	35.536	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.027	0.027	36.978	0.002	0.002	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.046	-0.021	38.743	0.003	0.003	0.000	0.000	0.000	0.000
34	A	40	ASN	0	0.024	-0.007	41.537	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.042	-0.021	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.024	-0.016	39.151	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.029	-0.025	38.942	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.749	-0.852	35.167	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.058	0.036	34.540	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.013	0.007	35.210	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.034	0.021	31.695	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.008	0.009	29.242	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.002	-0.022	30.654	0.001	0.001	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.025	-0.027	32.150	0.003	0.003	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.038	-0.002	25.312	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.009	0.000	27.090	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.003	-0.004	29.350	0.005	0.005	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.016	0.013	28.212	0.003	0.003	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.008	-0.002	25.603	0.001	0.001	0.000	0.000	0.000	0.000
50	A	56	ILE	0	-0.001	-0.004	26.572	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.022	-0.009	29.255	0.005	0.005	0.000	0.000	0.000	0.000
52	A	58	GLY	0	0.029	0.018	25.570	0.004	0.004	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.005	0.025	24.508	0.004	0.004	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.024	-0.001	25.545	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.029	-0.025	28.115	0.007	0.007	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.004	-0.016	23.032	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.016	0.015	24.854	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.045	0.008	26.029	0.004	0.004	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.016	0.000	26.241	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.003	-0.004	22.668	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.873	-0.927	24.351	0.057	0.057	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.894	0.965	27.119	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.060	-0.038	25.710	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.071	0.051	22.906	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.858	0.891	18.983	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.855	0.918	14.856	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.896	0.927	17.060	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.010	0.025	19.620	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.036	0.008	14.125	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	76	MET	0	-0.006	0.006	14.512	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.016	0.003	16.471	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.010	-0.001	17.424	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.007	0.000	14.429	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.017	-0.001	16.331	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.038	-0.026	19.088	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	PHE	0	0.015	0.003	16.730	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.005	0.025	18.190	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.021	-0.012	19.776	0.010	0.010	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.029	-0.001	22.933	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	ALA	0	-0.008	-0.008	20.427	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.013	-0.010	21.838	0.004	0.004	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.065	-0.018	23.857	0.010	0.010	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.028	-0.016	24.962	0.009	0.009	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.013	0.018	24.280	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.041	-0.016	26.260	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.013	-0.025	30.091	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.019	-0.013	33.281	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.034	0.011	36.902	0.004	0.004	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.076	0.030	36.464	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.002	0.012	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.001	0.005	32.105	0.000	0.000	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.047	0.034	30.855	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.005	0.004	31.378	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.004	-0.011	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.052	0.023	28.519	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.824	0.912	24.469	0.098	0.098	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.010	-0.001	27.366	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.024	-0.009	24.824	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.022	0.008	20.445	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.032	0.021	22.699	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.078	-0.033	24.312	0.004	0.004	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.018	0.005	19.607	0.008	0.008	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.004	0.003	19.839	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.001	-0.010	20.732	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.024	0.008	21.140	0.012	0.012	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.032	-0.016	15.714	0.018	0.018	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.014	0.009	17.978	0.022	0.022	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.040	-0.031	20.024	0.019	0.019	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.041	-0.023	18.584	0.022	0.022	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.010	0.004	12.561	0.027	0.027	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.031	0.006	14.549	0.042	0.042	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.006	-0.001	16.210	0.049	0.049	0.000	0.000	0.000	0.000
113	A	119	TYR	0	0.031	-0.006	12.198	0.042	0.042	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.002	-0.003	10.347	0.052	0.052	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.046	-0.021	13.258	0.079	0.079	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.818	-0.881	15.809	0.137	0.137	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.009	-0.027	10.347	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.002	0.020	11.375	0.175	0.175	0.000	0.000	0.000	0.000
119	A	125	PRO	0	0.012	0.006	13.211	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	126	THR	0	-0.056	-0.061	16.166	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.848	-0.914	16.963	0.350	0.350	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.014	0.004	10.955	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.873	0.934	14.456	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.061	0.040	15.404	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.054	0.014	16.793	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.011	0.032	10.631	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.050	0.024	12.369	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.055	-0.046	14.577	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.041	0.020	9.335	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.022	-0.028	11.329	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.011	-0.001	12.422	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.023	0.008	13.728	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	139	MET	0	-0.004	0.007	7.766	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.007	0.015	12.590	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.007	0.002	15.209	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.009	0.000	12.157	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.021	-0.004	14.916	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.057	-0.018	15.380	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.039	-0.003	18.233	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.015	-0.008	15.743	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.009	0.016	17.669	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.026	-0.038	19.060	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.038	-0.006	19.064	0.007	0.007	0.000	0.000	0.000	0.000
144	A	150	VAL	0	0.007	-0.011	17.184	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	ASN	0	-0.072	-0.029	20.624	0.008	0.008	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.023	0.008	23.401	0.007	0.007	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.015	0.009	22.312	0.006	0.006	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.072	-0.035	20.395	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.010	0.000	25.498	0.007	0.007	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.796	-0.875	28.820	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.004	0.008	28.887	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.803	-0.881	28.965	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	159	GLY	0	-0.015	-0.005	26.225	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	160	TRP	0	0.038	0.008	24.575	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.788	0.867	24.460	0.097	0.097	0.000	0.000	0.000	0.000
156	A	162	TRP	0	-0.016	-0.006	21.291	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.054	-0.027	19.804	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.009	0.014	20.122	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.050	0.026	20.714	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.082	-0.057	16.593	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.019	0.022	16.550	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.014	-0.007	16.718	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.005	0.023	12.283	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	170	PRO	0	0.019	0.007	11.393	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.039	-0.033	11.740	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.045	-0.001	12.676	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.003	0.011	7.307	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.004	0.015	8.108	-0.146	-0.146	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.016	-0.009	9.868	0.020	0.020	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.007	-0.002	7.055	0.031	0.031	0.000	0.000	0.000	0.000
171	A	177	GLY	0	-0.029	-0.019	6.159	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.037	-0.033	7.098	0.164	0.164	0.000	0.000	0.000	0.000
173	A	179	TYR	0	-0.018	-0.013	10.423	0.076	0.076	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.015	-0.001	5.019	0.069	0.069	0.000	0.000	0.000	0.000
175	A	181	MET	0	-0.067	0.005	7.927	0.115	0.115	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.031	0.014	11.426	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.855	-0.929	14.761	0.028	0.028	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.036	-0.001	16.801	0.024	0.024	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.066	0.028	15.168	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.895	0.919	16.923	-0.310	-0.310	0.000	0.000	0.000	0.000
181	A	187	TRP	0	-0.002	-0.004	20.779	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.052	-0.018	19.358	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.018	-0.021	22.374	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.916	-0.928	24.417	0.087	0.087	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.038	-0.033	26.347	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.944	0.977	27.490	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.004	0.017	25.165	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.859	-0.957	24.220	0.170	0.170	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.918	-0.942	23.474	0.117	0.117	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.008	-0.008	19.753	0.018	0.018	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.002	0.006	19.120	0.033	0.033	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.914	0.961	19.272	-0.134	-0.134	0.000	0.000	0.000	0.000
193	A	199	GLN	0	0.021	0.005	19.716	0.024	0.024	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.024	0.013	13.781	0.037	0.037	0.000	0.000	0.000	0.000
195	A	201	MET	0	0.003	0.003	14.973	0.097	0.097	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.749	0.858	16.496	-0.208	-0.208	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.051	-0.020	12.406	0.029	0.029	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.079	-0.043	10.735	0.100	0.100	0.000	0.000	0.000	0.000
199	A	205	TYR	0	-0.022	-0.032	9.505	0.238	0.238	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.896	-0.932	14.391	0.387	0.387	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.730	-0.849	17.068	0.221	0.221	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.075	-0.043	20.278	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.844	-0.927	20.116	0.252	0.252	0.000	0.000	0.000	0.000
204	A	210	ILE	0	-0.081	-0.025	18.092	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.792	-0.876	21.195	0.161	0.161	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.805	0.904	22.451	-0.293	-0.293	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.751	-0.864	19.527	0.288	0.288	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.048	-0.023	22.601	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.797	0.876	24.212	-0.192	-0.192	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.841	-0.917	24.776	0.193	0.193	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.018	0.013	21.496	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.862	0.929	24.973	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.823	-0.898	27.763	0.103	0.103	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.005	-0.012	24.512	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.063	-0.038	25.404	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.058	0.043	28.884	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.037	-0.033	31.889	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.048	-0.003	30.366	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.859	-0.939	31.757	0.077	0.077	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.059	-0.019	34.305	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.068	-0.062	34.735	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.011	-0.006	29.371	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.038	-0.016	35.842	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	230	VAL	0	0.008	0.001	39.633	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	231	ILE	0	0.000	0.002	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.953	0.972	37.384	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.058	0.037	39.999	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	234	PRO	0	-0.006	-0.015	42.809	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	TRP	0	0.024	0.016	42.180	0.001	0.001	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.016	0.022	38.594	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.099	0.040	38.995	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	ARG	1	0.902	0.957	40.380	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.037	0.013	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.025	0.031	34.036	0.001	0.001	0.000	0.000	0.000	0.000
235	A	241	ILE	0	0.016	0.005	36.498	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.012	-0.006	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	243	GLY	0	0.065	0.025	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	CYS	0	-0.054	-0.011	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.019	-0.012	35.491	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	246	PHE	0	-0.003	-0.011	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.017	0.020	31.443	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	248	ILE	0	0.001	-0.002	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	PHE	0	-0.037	-0.026	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	250	GLN	0	0.001	-0.003	27.594	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	GLN	0	-0.013	-0.017	27.380	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	252	PHE	0	-0.020	-0.014	32.027	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.015	-0.002	34.283	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.051	0.023	30.649	0.003	0.003	0.000	0.000	0.000	0.000
249	A	255	ILE	0	0.023	0.010	25.253	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	256	ASN	0	-0.043	-0.020	25.257	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	257	ALA	0	0.051	0.024	28.611	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.030	-0.017	31.258	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	259	ILE	0	0.026	0.046	23.840	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.041	0.014	27.803	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	261	TYR	0	0.003	-0.007	29.240	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	SER	0	-0.038	-0.030	30.303	0.002	0.002	0.000	0.000	0.000	0.000
257	A	263	SER	0	0.059	0.025	28.064	0.001	0.001	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.017	0.011	31.029	0.003	0.003	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.038	-0.037	34.423	0.002	0.002	0.000	0.000	0.000	0.000
260	A	266	PHE	0	-0.021	-0.015	30.400	0.004	0.004	0.000	0.000	0.000	0.000
261	A	267	ALA	0	-0.005	-0.006	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	268	LYS	1	0.864	0.919	35.947	0.049	0.049	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.036	-0.011	38.155	0.003	0.003	0.000	0.000	0.000	0.000
264	A	270	GLY	0	-0.007	-0.002	37.238	0.002	0.002	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.069	-0.024	38.308	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.059	0.031	37.583	0.001	0.001	0.000	0.000	0.000	0.000
267	A	273	GLU	-1	-0.886	-0.948	32.208	-0.066	-0.066	0.000	0.000	0.000	0.000
268	A	274	ALA	0	-0.007	0.008	31.928	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	275	ALA	0	0.018	0.007	31.965	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	276	SER	0	0.013	0.001	29.575	0.002	0.002	0.000	0.000	0.000	0.000
271	A	277	ILE	0	-0.001	0.009	25.469	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	278	LEU	0	0.000	-0.016	27.577	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	279	GLY	0	0.030	0.017	29.235	0.003	0.003	0.000	0.000	0.000	0.000
274	A	280	SER	0	-0.015	-0.004	27.675	0.001	0.001	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.012	0.015	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.053	0.042	24.284	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.011	0.012	26.005	0.004	0.004	0.000	0.000	0.000	0.000
278	A	284	GLY	0	0.052	0.031	23.559	0.005	0.005	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.070	-0.055	20.992	0.002	0.002	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.005	0.002	22.679	0.009	0.009	0.000	0.000	0.000	0.000
281	A	287	ASN	0	-0.032	-0.031	20.896	0.018	0.018	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.002	0.009	17.730	0.009	0.009	0.000	0.000	0.000	0.000
283	A	289	LEU	0	0.014	0.020	20.519	0.015	0.015	0.000	0.000	0.000	0.000
284	A	290	VAL	0	-0.014	-0.001	22.711	0.013	0.013	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.044	-0.031	19.722	0.008	0.008	0.000	0.000	0.000	0.000
286	A	292	ILE	0	0.014	-0.007	17.824	0.017	0.017	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.026	-0.017	20.594	0.016	0.016	0.000	0.000	0.000	0.000
288	A	294	ALA	0	0.001	-0.003	22.085	0.011	0.011	0.000	0.000	0.000	0.000
289	A	295	ILE	0	-0.046	-0.007	17.330	0.011	0.011	0.000	0.000	0.000	0.000
290	A	296	PHE	0	-0.028	-0.009	20.616	0.018	0.018	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.069	-0.044	23.862	0.001	0.001	0.000	0.000	0.000	0.000
292	A	298	VAL	0	-0.010	0.020	23.174	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.803	-0.888	25.656	0.112	0.112	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.914	0.961	28.562	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	301	ILE	0	-0.016	-0.017	31.160	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	302	ASP	-1	-0.776	-0.883	32.541	0.045	0.045	0.000	0.000	0.000	0.000
297	A	303	ARG	1	0.786	0.868	27.214	-0.089	-0.089	0.000	0.000	0.000	0.000
298	A	304	LYS	1	0.822	0.914	32.276	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	305	LYS	1	0.886	0.913	35.719	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.064	0.043	30.819	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.006	0.037	31.080	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	308	VAL	0	0.005	-0.005	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	309	GLY	0	-0.002	-0.002	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.037	0.027	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	ASN	0	0.045	-0.002	34.699	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	312	ILE	0	-0.014	-0.011	37.047	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.025	0.010	36.994	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	314	MET	0	-0.032	0.005	33.433	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.005	0.004	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.017	-0.001	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.053	-0.042	37.089	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	LEU	0	-0.022	-0.009	37.023	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	319	LEU	0	0.048	0.003	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.048	-0.008	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	MET	0	0.005	0.002	37.013	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.022	0.000	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	ILE	0	0.062	0.021	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	324	LEU	0	-0.077	-0.010	42.402	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	ILE	0	0.006	-0.003	41.672	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	326	TRP	0	-0.025	0.001	46.088	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.084	-0.058	49.128	0.001	0.001	0.000	0.000	0.000	0.000
322	A	328	ILE	0	-0.013	-0.002	48.755	0.000	0.000	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.036	0.030	48.473	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	330	ILE	0	-0.019	-0.037	43.034	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	331	ALA	0	0.043	0.038	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	332	SER	0	0.008	-0.012	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	333	SER	0	-0.025	-0.018	42.666	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	ALA	0	0.061	0.040	39.234	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	TRP	0	0.003	-0.005	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	336	ILE	0	0.007	-0.007	37.724	0.000	0.000	0.000	0.000	0.000	0.000
331	A	337	ILE	0	0.056	0.044	36.689	0.002	0.002	0.000	0.000	0.000	0.000
332	A	338	ILE	0	0.026	0.022	32.255	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.033	0.014	33.637	0.001	0.001	0.000	0.000	0.000	0.000
334	A	340	CYS	0	-0.049	-0.031	35.172	0.003	0.003	0.000	0.000	0.000	0.000
335	A	341	LEU	0	0.036	0.015	31.090	0.003	0.003	0.000	0.000	0.000	0.000
336	A	342	SER	0	-0.005	-0.035	30.850	0.000	0.000	0.000	0.000	0.000	0.000
337	A	343	LEU	0	-0.048	-0.013	31.374	0.003	0.003	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.007	0.012	31.849	0.003	0.003	0.000	0.000	0.000	0.000
339	A	345	ILE	0	0.034	-0.002	27.084	0.003	0.003	0.000	0.000	0.000	0.000
340	A	346	VAL	0	0.014	0.015	28.540	0.003	0.003	0.000	0.000	0.000	0.000
341	A	347	PHE	0	-0.041	-0.024	29.801	0.006	0.006	0.000	0.000	0.000	0.000
342	A	348	PHE	0	0.028	0.014	26.370	0.005	0.005	0.000	0.000	0.000	0.000
343	A	349	GLY	0	-0.008	-0.007	26.474	0.004	0.004	0.000	0.000	0.000	0.000
344	A	350	ILE	0	-0.051	-0.033	26.296	0.007	0.007	0.000	0.000	0.000	0.000
345	A	351	SER	0	-0.055	-0.051	28.559	0.008	0.008	0.000	0.000	0.000	0.000
346	A	352	TRP	0	-0.018	-0.031	28.301	0.005	0.005	0.000	0.000	0.000	0.000
347	A	353	GLY	0	0.006	0.023	25.885	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	354	PRO	0	-0.004	-0.002	22.606	0.002	0.002	0.000	0.000	0.000	0.000
349	A	355	VAL	0	0.022	0.008	24.230	0.009	0.009	0.000	0.000	0.000	0.000
350	A	356	LEU	0	-0.018	-0.011	27.001	0.006	0.006	0.000	0.000	0.000	0.000
351	A	357	TRP	0	0.002	-0.004	23.786	0.007	0.007	0.000	0.000	0.000	0.000
352	A	358	VAL	0	-0.011	0.002	22.529	0.007	0.007	0.000	0.000	0.000	0.000
353	A	359	MET	0	-0.006	0.021	25.089	0.005	0.005	0.000	0.000	0.000	0.000
354	A	360	LEU	0	0.024	0.004	28.480	0.001	0.001	0.000	0.000	0.000	0.000
355	A	361	PRO	0	-0.091	-0.050	24.481	0.002	0.002	0.000	0.000	0.000	0.000
356	A	362	GLU	-1	-0.747	-0.835	27.334	0.095	0.095	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.047	0.003	29.559	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	364	PHE	0	-0.026	-0.024	30.436	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	365	PRO	0	0.055	0.025	31.367	0.006	0.006	0.000	0.000	0.000	0.000
360	A	366	MET	0	-0.007	-0.004	28.647	0.002	0.002	0.000	0.000	0.000	0.000
361	A	367	ARG	1	0.905	0.927	29.026	-0.098	-0.098	0.000	0.000	0.000	0.000
362	A	368	ALA	0	0.001	0.023	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	369	ARG	1	0.833	0.916	25.942	-0.101	-0.101	0.000	0.000	0.000	0.000
364	A	370	GLY	0	0.048	0.019	26.746	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.029	0.021	27.708	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	372	ALA	0	0.005	0.011	30.683	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	373	THR	0	0.045	0.000	25.852	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	374	GLY	0	0.033	0.026	27.325	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	375	ILE	0	-0.008	-0.018	28.238	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	376	SER	0	-0.020	-0.021	29.975	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	377	ALA	0	0.055	0.022	26.145	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.013	0.004	28.210	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	379	VAL	0	0.011	-0.003	30.482	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	380	LEU	0	0.005	0.020	26.458	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	381	ASN	0	-0.046	-0.041	26.032	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	382	ILE	0	0.022	0.019	29.820	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	383	GLY	0	0.015	0.005	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.074	-0.065	27.765	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	385	LEU	0	-0.002	0.016	31.197	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	386	ILE	0	-0.001	-0.004	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	387	VAL	0	-0.006	0.001	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	388	SER	0	0.025	-0.014	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	389	LEU	0	-0.059	-0.019	34.038	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	390	PHE	0	-0.033	-0.023	37.234	0.000	0.000	0.000	0.000	0.000	0.000
385	A	391	PHE	0	0.006	-0.001	36.878	0.001	0.001	0.000	0.000	0.000	0.000
386	A	392	PRO	0	0.008	-0.001	34.973	0.000	0.000	0.000	0.000	0.000	0.000
387	A	393	ILE	0	-0.029	0.006	37.786	0.000	0.000	0.000	0.000	0.000	0.000
388	A	394	LEU	0	-0.019	0.003	40.961	0.001	0.001	0.000	0.000	0.000	0.000
389	A	395	SER	0	-0.016	-0.016	39.868	0.001	0.001	0.000	0.000	0.000	0.000
390	A	396	ASP	-1	-0.846	-0.899	41.987	-0.040	-0.040	0.000	0.000	0.000	0.000
391	A	397	ALA	0	-0.068	-0.021	44.405	0.001	0.001	0.000	0.000	0.000	0.000
392	A	398	LEU	0	-0.005	-0.012	46.536	0.001	0.001	0.000	0.000	0.000	0.000
393	A	399	SER	0	0.000	-0.007	46.691	0.001	0.001	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.043	-0.009	43.035	0.001	0.001	0.000	0.000	0.000	0.000
395	A	401	GLU	-1	-0.830	-0.913	44.041	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	402	TRP	0	0.020	-0.008	44.699	0.001	0.001	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.040	0.030	38.741	0.001	0.001	0.000	0.000	0.000	0.000
398	A	404	PHE	0	0.066	0.020	36.700	0.002	0.002	0.000	0.000	0.000	0.000
399	A	405	LEU	0	0.064	0.027	41.320	0.002	0.002	0.000	0.000	0.000	0.000
400	A	406	ILE	0	-0.029	-0.005	42.103	0.002	0.002	0.000	0.000	0.000	0.000
401	A	407	PHE	0	0.024	-0.001	34.817	0.002	0.002	0.000	0.000	0.000	0.000
402	A	408	ALA	0	0.006	0.020	39.964	0.002	0.002	0.000	0.000	0.000	0.000
403	A	409	PHE	0	0.016	0.000	42.001	0.003	0.003	0.000	0.000	0.000	0.000
404	A	410	ILE	0	-0.039	-0.014	38.599	0.003	0.003	0.000	0.000	0.000	0.000
405	A	411	GLY	0	0.089	0.031	38.783	0.002	0.002	0.000	0.000	0.000	0.000
406	A	412	VAL	0	-0.025	-0.018	39.699	0.003	0.003	0.000	0.000	0.000	0.000
407	A	413	LEU	0	-0.036	-0.019	42.726	0.003	0.003	0.000	0.000	0.000	0.000
408	A	414	ALA	0	0.014	0.018	37.443	0.003	0.003	0.000	0.000	0.000	0.000
409	A	415	MET	0	0.007	0.009	39.313	0.004	0.004	0.000	0.000	0.000	0.000
410	A	416	ILE	0	-0.035	-0.022	40.886	0.003	0.003	0.000	0.000	0.000	0.000
411	A	417	PHE	0	-0.037	-0.012	36.169	0.002	0.002	0.000	0.000	0.000	0.000
412	A	418	VAL	0	0.023	0.008	36.363	0.003	0.003	0.000	0.000	0.000	0.000
413	A	419	ILE	0	-0.036	-0.029	39.409	0.003	0.003	0.000	0.000	0.000	0.000
414	A	420	LYS	1	0.935	0.963	42.549	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	421	PHE	0	-0.049	-0.010	40.990	0.000	0.000	0.000	0.000	0.000	0.000
416	A	422	LEU	0	0.016	0.023	34.534	0.002	0.002	0.000	0.000	0.000	0.000
417	A	423	PRO	0	0.016	0.021	36.949	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	424	GLU	-1	-0.752	-0.889	33.900	0.054	0.054	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.059	-0.055	30.754	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	426	ARG	1	0.798	0.904	32.009	-0.058	-0.058	0.000	0.000	0.000	0.000
421	A	427	GLY	0	-0.003	0.006	33.476	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)