FMO DATABASE

FMODB ID: 98JY2

Calculation Name: 3MP7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZK2

Base Structure: X-ray

Registration Date: 2023-09-24

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6415788.491193
FMO2-HF: Nuclear repulsion	6262897.489325
FMO2-HF: Total energy	-152891.001868
FMO2-MP2: Total energy	-153346.851017

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:26:LEU)

Summations of interaction energy for fragment #1(A:26: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.
-16.801	-9.131	6.974	-5.253	-9.39	-0.009

Interaction energy analysis for fragmet #1(A:26:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.004

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	28	GLU	-1	-0.806	-0.883	3.665	-0.562	1.585	0.008	-0.900	-1.255	0.001
4	A	29	ARG	1	0.817	0.857	2.316	-10.445	-7.774	2.994	-2.235	-3.430	0.004
5	A	30	PHE	0	0.041	0.004	2.261	-5.257	-2.728	3.973	-2.070	-4.432	-0.014
6	A	31	MET	0	-0.033	0.003	4.167	-0.364	-0.132	0.000	-0.046	-0.186	0.000
7	A	32	TRP	0	0.055	0.020	6.632	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.027	-0.006	7.312	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.016	0.018	7.863	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.003	-0.005	9.241	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.020	0.009	11.819	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.013	-0.005	11.977	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	38	ILE	0	0.003	0.000	13.033	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	39	LEU	0	-0.008	0.001	15.727	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.007	-0.016	17.112	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.050	-0.047	15.955	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	42	VAL	0	0.051	0.028	19.911	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.021	-0.016	20.925	0.000	0.000	0.000	0.000	0.000	0.000
19	A	44	ALA	0	-0.018	-0.012	22.815	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.992	-0.982	24.249	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	46	ILE	0	0.002	0.005	26.041	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	47	PRO	0	-0.004	-0.006	28.396	0.006	0.006	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.032	-0.017	31.712	0.005	0.005	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.006	-0.022	34.054	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.033	0.012	36.892	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.040	0.012	35.243	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	PRO	0	-0.054	-0.010	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.806	-0.852	40.260	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.802	0.849	39.683	0.000	0.000	0.000	0.000	0.000	0.000
30	A	55	ILE	0	-0.020	-0.003	35.465	0.003	0.003	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.006	-0.015	38.545	0.000	0.000	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.790	-0.873	32.453	0.025	0.025	0.000	0.000	0.000	0.000
33	A	58	TYR	0	0.012	0.016	35.985	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.052	-0.011	30.046	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.011	-0.002	32.920	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	61	PHE	0	-0.001	0.011	30.633	0.002	0.002	0.000	0.000	0.000	0.000
37	A	62	LEU	0	0.039	-0.014	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	63	ARG	1	0.759	0.857	28.103	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.034	-0.021	25.795	0.002	0.002	0.000	0.000	0.000	0.000
40	A	65	VAL	0	-0.042	-0.022	24.729	0.000	0.000	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.004	-0.005	25.362	0.012	0.012	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.005	0.022	22.454	0.011	0.011	0.000	0.000	0.000	0.000
43	A	68	GLY	0	0.062	0.031	23.523	0.001	0.001	0.000	0.000	0.000	0.000
44	A	69	ARG	1	0.879	0.936	25.195	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	70	ASN	0	0.024	0.017	28.023	0.001	0.001	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.015	0.010	31.743	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	72	SER	0	-0.039	-0.015	27.817	0.003	0.003	0.000	0.000	0.000	0.000
48	A	73	ILE	0	0.056	0.013	26.426	0.003	0.003	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.002	0.009	22.513	0.008	0.008	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.024	0.019	27.087	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	76	LEU	0	0.007	0.012	29.220	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	77	GLY	0	-0.004	0.005	25.265	0.001	0.001	0.000	0.000	0.000	0.000
53	A	78	ILE	0	-0.010	-0.015	21.697	0.014	0.014	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.017	0.027	24.968	0.005	0.005	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.026	0.018	27.880	0.003	0.003	0.000	0.000	0.000	0.000
56	A	81	ILE	0	-0.033	-0.027	22.607	0.009	0.009	0.000	0.000	0.000	0.000
57	A	82	VAL	0	-0.020	-0.008	25.758	0.003	0.003	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.016	-0.036	27.700	0.001	0.001	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.008	-0.004	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.032	0.015	27.848	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.016	0.007	28.738	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.018	0.003	31.802	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.096	-0.040	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.079	-0.051	28.667	0.004	0.004	0.000	0.000	0.000	0.000
65	A	90	LEU	0	-0.038	-0.002	32.937	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	114	GLN	0	0.036	0.003	27.974	0.007	0.007	0.000	0.000	0.000	0.000
67	A	115	ARG	1	0.896	0.912	21.128	-0.315	-0.315	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.028	0.006	27.498	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	117	PHE	0	0.032	0.026	30.929	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	118	SER	0	0.075	0.036	27.305	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	119	VAL	0	-0.004	0.006	28.414	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	120	PHE	0	-0.011	-0.007	30.393	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	121	MET	0	0.008	0.007	31.324	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.065	-0.022	28.819	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	123	PHE	0	0.011	-0.009	31.498	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	124	PHE	0	-0.027	-0.001	35.034	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	125	GLU	-1	-0.802	-0.915	32.311	0.073	0.073	0.000	0.000	0.000	0.000
78	A	126	ALA	0	-0.019	-0.016	34.090	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	127	ALA	0	0.005	0.016	35.713	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	128	VAL	0	0.052	0.023	37.883	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	129	TRP	0	-0.063	-0.042	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	130	ILE	0	-0.042	-0.033	38.338	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	131	LEU	0	-0.005	0.005	41.322	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	132	GLY	0	-0.049	-0.009	43.055	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	133	GLY	0	0.038	0.012	42.995	0.001	0.001	0.000	0.000	0.000	0.000
86	A	134	ALA	0	-0.002	0.025	38.374	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	135	PHE	0	0.030	-0.005	34.602	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	136	GLY	0	0.020	0.007	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.785	0.883	41.856	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	138	VAL	0	-0.020	0.010	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.020	0.000	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	140	VAL	0	0.015	-0.004	46.930	0.002	0.002	0.000	0.000	0.000	0.000
93	A	141	ASP	-1	-0.840	-0.914	46.019	0.040	0.040	0.000	0.000	0.000	0.000
94	A	142	VAL	0	0.018	-0.007	47.373	0.000	0.000	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.093	-0.040	49.802	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	144	TYR	0	-0.005	0.009	46.724	0.000	0.000	0.000	0.000	0.000	0.000
97	A	145	ALA	0	0.051	0.006	45.971	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.002	-0.002	41.391	0.003	0.003	0.000	0.000	0.000	0.000
99	A	147	ALA	0	0.038	0.010	41.434	0.002	0.002	0.000	0.000	0.000	0.000
100	A	148	VAL	0	0.034	0.016	40.398	0.003	0.003	0.000	0.000	0.000	0.000
101	A	149	LEU	0	0.000	0.005	37.054	0.004	0.004	0.000	0.000	0.000	0.000
102	A	150	MET	0	-0.038	0.005	36.664	0.003	0.003	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.040	0.010	35.525	0.004	0.004	0.000	0.000	0.000	0.000
104	A	152	LEU	0	0.002	0.016	33.767	0.006	0.006	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.054	0.011	32.330	0.004	0.004	0.000	0.000	0.000	0.000
106	A	154	LEU	0	-0.023	0.000	30.767	0.004	0.004	0.000	0.000	0.000	0.000
107	A	155	ALA	0	0.010	0.023	30.613	0.004	0.004	0.000	0.000	0.000	0.000
108	A	156	MET	0	-0.030	-0.022	28.196	0.009	0.009	0.000	0.000	0.000	0.000
109	A	157	GLY	0	0.026	0.022	26.989	0.012	0.012	0.000	0.000	0.000	0.000
110	A	158	GLY	0	0.040	0.018	25.743	0.004	0.004	0.000	0.000	0.000	0.000
111	A	159	ILE	0	-0.021	-0.021	24.950	0.018	0.018	0.000	0.000	0.000	0.000
112	A	160	VAL	0	-0.015	-0.014	22.636	0.024	0.024	0.000	0.000	0.000	0.000
113	A	161	LEU	0	-0.003	0.007	20.341	0.025	0.025	0.000	0.000	0.000	0.000
114	A	162	ILE	0	-0.006	0.000	20.209	0.028	0.028	0.000	0.000	0.000	0.000
115	A	163	ILE	0	-0.023	-0.008	19.552	0.036	0.036	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.014	-0.001	15.519	0.056	0.056	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.863	-0.935	15.606	0.383	0.383	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.837	-0.883	15.904	0.446	0.446	0.000	0.000	0.000	0.000
119	A	167	LEU	0	-0.030	-0.016	13.310	0.082	0.082	0.000	0.000	0.000	0.000
120	A	168	VAL	0	-0.024	-0.018	10.913	0.174	0.174	0.000	0.000	0.000	0.000
121	A	169	SER	0	-0.035	-0.014	11.291	0.204	0.204	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.901	0.955	12.089	-0.694	-0.694	0.000	0.000	0.000	0.000
123	A	171	TRP	0	-0.061	-0.033	9.433	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	172	GLY	0	-0.001	0.012	7.488	0.277	0.277	0.000	0.000	0.000	0.000
125	A	173	ILE	0	-0.050	-0.036	5.286	0.593	0.593	0.000	0.000	0.000	0.000
126	A	174	GLY	0	0.020	0.017	8.083	-0.275	-0.275	0.000	0.000	0.000	0.000
127	A	175	SER	0	0.011	-0.003	11.502	0.074	0.074	0.000	0.000	0.000	0.000
128	A	176	GLY	0	0.060	0.021	14.440	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	177	ILE	0	0.010	-0.004	15.870	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	178	SER	0	-0.003	0.001	15.653	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	179	LEU	0	0.006	0.012	12.158	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	180	PHE	0	0.055	0.007	15.469	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	181	ILE	0	0.005	0.020	18.695	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	182	ALA	0	0.012	0.009	16.116	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	183	ALA	0	0.017	0.031	16.227	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	184	GLY	0	0.033	0.026	17.663	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	185	VAL	0	0.002	0.001	21.053	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	186	SER	0	-0.027	-0.026	17.689	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.011	0.013	19.724	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.042	-0.015	21.324	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	189	ILE	0	0.035	0.018	22.097	0.000	0.000	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.031	0.021	19.474	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	191	THR	0	-0.022	-0.020	22.929	0.001	0.001	0.000	0.000	0.000	0.000
144	A	192	ARG	1	0.945	0.966	25.518	0.045	0.045	0.000	0.000	0.000	0.000
145	A	193	SER	0	-0.008	-0.004	25.061	0.001	0.001	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.059	-0.035	22.629	0.001	0.001	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.050	0.025	26.538	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	196	PRO	0	0.003	-0.013	26.491	0.004	0.004	0.000	0.000	0.000	0.000
149	A	197	LEU	0	-0.028	0.015	29.665	0.002	0.002	0.000	0.000	0.000	0.000
150	A	198	THR	0	-0.025	-0.030	32.199	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	ASP	-1	-0.824	-0.910	34.113	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.015	0.012	37.033	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.080	-0.050	36.729	0.005	0.005	0.000	0.000	0.000	0.000
154	A	202	ILE	0	0.014	-0.009	40.732	0.002	0.002	0.000	0.000	0.000	0.000
155	A	203	ILE	0	-0.042	-0.019	42.243	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	204	ASP	-1	-0.844	-0.923	44.253	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.085	-0.023	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	LEU	0	-0.014	-0.023	43.265	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	THR	0	-0.031	-0.029	42.702	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	208	GLY	0	0.030	0.040	45.708	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	GLN	0	-0.025	-0.022	42.589	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	PRO	0	0.026	0.000	39.531	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	211	ALA	0	-0.010	0.022	39.029	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	212	ILE	0	-0.026	-0.029	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.001	0.022	30.744	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	GLY	0	-0.008	0.003	29.803	0.000	0.000	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.040	0.013	30.493	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	ILE	0	0.001	-0.012	26.588	0.001	0.001	0.000	0.000	0.000	0.000
169	A	217	PRO	0	-0.008	-0.002	28.891	0.001	0.001	0.000	0.000	0.000	0.000
170	A	218	TYR	0	0.007	0.011	31.877	0.004	0.004	0.000	0.000	0.000	0.000
171	A	219	PHE	0	0.000	-0.009	33.075	0.003	0.003	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.001	-0.001	30.579	0.002	0.002	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.008	-0.010	35.035	0.005	0.005	0.000	0.000	0.000	0.000
174	A	222	HIS	1	0.869	0.919	37.446	0.055	0.055	0.000	0.000	0.000	0.000
175	A	223	ILE	0	-0.006	0.005	36.797	0.003	0.003	0.000	0.000	0.000	0.000
176	A	224	LEU	0	-0.049	-0.021	36.871	0.001	0.001	0.000	0.000	0.000	0.000
177	A	225	LYS	1	0.850	0.934	40.723	0.054	0.054	0.000	0.000	0.000	0.000
178	A	226	GLY	0	0.004	0.014	42.865	0.002	0.002	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.824	-0.906	42.600	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	228	LEU	0	0.044	0.022	41.572	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	229	TRP	0	-0.061	-0.018	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	230	GLY	0	0.059	0.023	38.161	0.002	0.002	0.000	0.000	0.000	0.000
183	A	231	ALA	0	-0.009	-0.027	37.225	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.035	-0.024	37.769	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	TYR	0	0.012	-0.010	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	234	ARG	1	0.828	0.892	37.662	0.042	0.042	0.000	0.000	0.000	0.000
187	A	235	GLY	0	0.078	0.026	40.679	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	GLY	0	-0.038	0.003	38.565	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	SER	0	0.001	-0.003	36.410	0.002	0.002	0.000	0.000	0.000	0.000
190	A	238	ALA	0	0.012	0.015	36.080	0.003	0.003	0.000	0.000	0.000	0.000
191	A	239	PRO	0	0.002	-0.017	31.728	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.724	-0.820	33.851	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	241	MET	0	-0.015	-0.007	30.958	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	242	LEU	0	0.003	-0.003	32.868	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	243	SER	0	0.030	0.010	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	244	VAL	0	0.011	0.013	27.469	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	245	VAL	0	0.000	-0.002	28.687	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	246	ALA	0	0.028	0.016	30.260	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	247	THR	0	-0.049	-0.051	25.286	0.002	0.002	0.000	0.000	0.000	0.000
200	A	248	ILE	0	-0.012	0.001	25.185	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	249	VAL	0	0.000	-0.001	26.425	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	250	VAL	0	0.007	-0.004	27.114	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.014	-0.005	18.954	0.002	0.002	0.000	0.000	0.000	0.000
204	A	252	PHE	0	0.024	0.004	23.009	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	253	ILE	0	-0.001	0.010	25.261	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	VAL	0	-0.008	-0.004	22.977	0.004	0.004	0.000	0.000	0.000	0.000
207	A	255	VAL	0	0.002	0.001	20.051	0.002	0.002	0.000	0.000	0.000	0.000
208	A	256	TYR	0	-0.005	0.016	22.479	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	257	PHE	0	0.016	-0.019	25.325	0.004	0.004	0.000	0.000	0.000	0.000
210	A	258	GLU	-1	-0.811	-0.918	19.851	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	259	SER	0	-0.053	-0.024	21.758	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	260	MET	0	-0.025	0.009	22.867	0.000	0.000	0.000	0.000	0.000	0.000
213	A	261	ARG	1	0.796	0.900	19.311	0.118	0.118	0.000	0.000	0.000	0.000
214	A	262	VAL	0	0.040	0.029	26.708	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	263	GLU	-1	-0.899	-0.943	27.047	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.047	-0.017	28.606	0.007	0.007	0.000	0.000	0.000	0.000
217	A	277	TYR	0	0.003	-0.005	24.837	0.006	0.006	0.000	0.000	0.000	0.000
218	A	278	PRO	0	0.036	0.029	21.944	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	279	ILE	0	-0.030	-0.025	25.260	0.013	0.013	0.000	0.000	0.000	0.000
220	A	280	ARG	1	0.769	0.835	19.276	0.045	0.045	0.000	0.000	0.000	0.000
221	A	281	PHE	0	0.071	0.054	25.522	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	282	LEU	0	0.057	0.028	24.989	0.007	0.007	0.000	0.000	0.000	0.000
223	A	283	TYR	0	-0.094	-0.063	26.563	0.007	0.007	0.000	0.000	0.000	0.000
224	A	284	VAL	0	0.048	0.032	27.076	0.008	0.008	0.000	0.000	0.000	0.000
225	A	285	SER	0	-0.001	-0.008	24.224	0.008	0.008	0.000	0.000	0.000	0.000
226	A	286	ASN	0	0.023	-0.013	23.333	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	287	ILE	0	0.008	0.024	25.807	0.002	0.002	0.000	0.000	0.000	0.000
228	A	288	PRO	0	0.035	0.018	28.767	0.001	0.001	0.000	0.000	0.000	0.000
229	A	289	ILE	0	0.034	0.030	29.607	0.001	0.001	0.000	0.000	0.000	0.000
230	A	290	ILE	0	0.020	0.015	27.568	0.000	0.000	0.000	0.000	0.000	0.000
231	A	291	LEU	0	0.014	0.010	30.803	0.004	0.004	0.000	0.000	0.000	0.000
232	A	292	THR	0	-0.068	-0.031	33.357	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	293	PHE	0	0.006	-0.003	32.074	0.000	0.000	0.000	0.000	0.000	0.000
234	A	294	ALA	0	0.040	0.025	33.165	0.001	0.001	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.021	0.003	35.100	0.001	0.001	0.000	0.000	0.000	0.000
236	A	296	TYR	0	-0.027	-0.039	37.780	0.000	0.000	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.014	0.009	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	298	ASN	0	0.005	-0.010	37.284	0.001	0.001	0.000	0.000	0.000	0.000
239	A	299	ILE	0	0.006	0.010	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	300	GLN	0	-0.028	-0.025	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	301	LEU	0	-0.009	0.009	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	302	TRP	0	0.022	-0.012	41.442	0.000	0.000	0.000	0.000	0.000	0.000
243	A	303	ALA	0	-0.033	-0.007	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	304	ARG	1	0.968	0.994	43.260	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	305	VAL	0	-0.028	-0.011	46.663	0.000	0.000	0.000	0.000	0.000	0.000
246	A	306	LEU	0	-0.016	-0.026	49.327	0.000	0.000	0.000	0.000	0.000	0.000
247	A	307	ASP	-1	-0.780	-0.883	51.556	0.013	0.013	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.810	0.892	51.582	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	309	LEU	0	-0.021	-0.010	51.744	0.001	0.001	0.000	0.000	0.000	0.000
250	A	310	GLY	0	0.002	0.010	54.646	0.000	0.000	0.000	0.000	0.000	0.000
251	A	311	HIS	0	0.039	0.040	56.539	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	312	PRO	0	0.059	0.040	53.820	0.001	0.001	0.000	0.000	0.000	0.000
253	A	313	TRP	0	-0.065	-0.024	52.933	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	314	LEU	0	0.013	0.005	47.494	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	GLY	0	-0.002	-0.019	50.720	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	316	ARG	1	0.816	0.905	52.142	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	317	PHE	0	-0.002	-0.014	45.970	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	ASP	-1	-0.855	-0.922	51.879	0.006	0.006	0.000	0.000	0.000	0.000
259	A	319	PRO	0	0.012	0.007	52.666	0.001	0.001	0.000	0.000	0.000	0.000
260	A	320	THR	0	-0.040	-0.032	54.256	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	321	THR	0	0.020	-0.001	50.520	0.001	0.001	0.000	0.000	0.000	0.000
262	A	322	GLY	0	0.001	0.020	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	323	SER	0	-0.025	-0.021	46.771	0.001	0.001	0.000	0.000	0.000	0.000
264	A	324	PRO	0	-0.007	0.007	47.195	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	325	ILE	0	-0.015	-0.012	47.204	0.001	0.001	0.000	0.000	0.000	0.000
266	A	326	SER	0	-0.009	-0.008	50.127	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.018	-0.004	51.958	0.001	0.001	0.000	0.000	0.000	0.000
268	A	328	PHE	0	0.017	0.019	46.332	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	329	VAL	0	0.060	0.013	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	330	LEU	0	-0.021	0.009	45.803	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	331	TYR	0	-0.028	-0.016	46.094	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	332	VAL	0	-0.017	0.008	41.336	0.000	0.000	0.000	0.000	0.000	0.000
273	A	333	ILE	0	0.006	-0.007	37.666	0.000	0.000	0.000	0.000	0.000	0.000
274	A	334	PRO	0	-0.035	0.014	39.608	0.000	0.000	0.000	0.000	0.000	0.000
275	A	335	PRO	0	0.026	-0.005	40.729	0.000	0.000	0.000	0.000	0.000	0.000
276	A	336	ARG	1	0.855	0.917	32.600	0.014	0.014	0.000	0.000	0.000	0.000
277	A	337	ASN	0	-0.018	-0.026	39.486	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	ILE	0	0.051	0.039	40.490	0.002	0.002	0.000	0.000	0.000	0.000
279	A	339	PHE	0	0.012	0.007	42.157	0.000	0.000	0.000	0.000	0.000	0.000
280	A	340	SER	0	0.078	0.038	43.363	0.001	0.001	0.000	0.000	0.000	0.000
281	A	341	VAL	0	-0.090	-0.037	42.245	0.002	0.002	0.000	0.000	0.000	0.000
282	A	342	ILE	0	-0.055	-0.032	45.354	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	343	ASP	-1	-0.868	-0.936	48.198	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	344	ASN	0	-0.057	-0.046	48.852	0.002	0.002	0.000	0.000	0.000	0.000
285	A	345	PRO	0	0.073	0.047	47.400	0.001	0.001	0.000	0.000	0.000	0.000
286	A	346	VAL	0	-0.002	-0.001	47.729	0.000	0.000	0.000	0.000	0.000	0.000
287	A	347	ARG	1	0.901	0.943	46.783	0.005	0.005	0.000	0.000	0.000	0.000
288	A	348	ALA	0	0.028	0.029	43.741	0.001	0.001	0.000	0.000	0.000	0.000
289	A	349	ILE	0	0.003	0.000	43.585	0.000	0.000	0.000	0.000	0.000	0.000
290	A	350	VAL	0	-0.014	-0.006	45.019	0.001	0.001	0.000	0.000	0.000	0.000
291	A	351	TYR	0	0.044	0.025	37.381	0.000	0.000	0.000	0.000	0.000	0.000
292	A	352	LEU	0	-0.012	0.012	38.956	0.001	0.001	0.000	0.000	0.000	0.000
293	A	353	ILE	0	0.018	-0.002	40.793	0.001	0.001	0.000	0.000	0.000	0.000
294	A	354	LEU	0	0.000	0.003	42.709	0.002	0.002	0.000	0.000	0.000	0.000
295	A	355	THR	0	0.032	0.019	36.467	0.003	0.003	0.000	0.000	0.000	0.000
296	A	356	VAL	0	-0.018	0.000	37.931	0.002	0.002	0.000	0.000	0.000	0.000
297	A	357	ILE	0	0.017	0.007	39.022	0.002	0.002	0.000	0.000	0.000	0.000
298	A	358	PHE	0	0.025	0.000	38.856	0.003	0.003	0.000	0.000	0.000	0.000
299	A	359	SER	0	-0.013	-0.017	34.922	0.004	0.004	0.000	0.000	0.000	0.000
300	A	360	LEU	0	-0.046	-0.029	35.897	0.002	0.002	0.000	0.000	0.000	0.000
301	A	361	LEU	0	-0.010	0.002	38.108	0.002	0.002	0.000	0.000	0.000	0.000
302	A	362	PHE	0	0.012	-0.005	34.684	0.003	0.003	0.000	0.000	0.000	0.000
303	A	363	GLY	0	0.007	0.007	33.297	0.005	0.005	0.000	0.000	0.000	0.000
304	A	364	TYR	0	-0.079	-0.065	34.136	0.001	0.001	0.000	0.000	0.000	0.000
305	A	365	LEU	0	-0.006	-0.003	36.579	0.003	0.003	0.000	0.000	0.000	0.000
306	A	366	TRP	0	0.022	0.002	27.466	0.004	0.004	0.000	0.000	0.000	0.000
307	A	367	VAL	0	-0.067	-0.041	31.147	0.006	0.006	0.000	0.000	0.000	0.000
308	A	368	GLU	-1	-0.804	-0.895	33.066	0.027	0.027	0.000	0.000	0.000	0.000
309	A	369	LEU	0	-0.045	0.007	34.450	0.002	0.002	0.000	0.000	0.000	0.000
310	A	370	THR	0	-0.011	-0.010	28.601	0.007	0.007	0.000	0.000	0.000	0.000
311	A	371	GLY	0	-0.019	-0.002	29.663	0.002	0.002	0.000	0.000	0.000	0.000
312	A	372	LEU	0	-0.066	-0.045	27.587	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	373	ASP	-1	-0.750	-0.862	31.379	0.034	0.034	0.000	0.000	0.000	0.000
314	A	374	ALA	0	0.084	0.051	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.889	0.936	23.354	-0.070	-0.070	0.000	0.000	0.000	0.000
316	A	376	SER	0	-0.028	-0.035	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	377	ILE	0	-0.021	0.017	32.328	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	378	ALA	0	-0.006	0.003	29.005	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	379	ARG	1	0.920	0.963	28.234	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.059	0.021	46.846	0.000	0.000	0.000	0.000	0.000	0.000
321	A	389	PRO	0	-0.010	-0.022	44.366	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	390	GLY	0	0.041	0.002	44.534	0.000	0.000	0.000	0.000	0.000	0.000
323	A	391	PHE	0	0.052	0.037	46.684	0.000	0.000	0.000	0.000	0.000	0.000
324	A	392	ARG	1	0.966	0.978	44.887	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	393	ARG	1	0.921	0.963	38.762	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	394	ASP	-1	-0.879	-0.918	40.223	0.025	0.025	0.000	0.000	0.000	0.000
327	A	395	PRO	0	0.103	0.050	40.556	0.002	0.002	0.000	0.000	0.000	0.000
328	A	396	ARG	1	0.775	0.883	35.617	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	397	THR	0	-0.053	-0.053	32.640	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	398	LEU	0	0.024	0.028	35.330	0.000	0.000	0.000	0.000	0.000	0.000
331	A	399	GLU	-1	-0.807	-0.915	37.909	0.001	0.001	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.868	0.951	33.525	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.008	0.019	35.238	0.001	0.001	0.000	0.000	0.000	0.000
334	A	402	LEU	0	0.004	-0.035	30.451	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	403	GLN	0	-0.008	-0.007	34.101	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	404	ARG	1	0.816	0.920	36.187	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	405	TYR	0	0.004	-0.007	38.549	0.000	0.000	0.000	0.000	0.000	0.000
338	A	406	ILE	0	0.007	0.038	35.803	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	407	PRO	0	-0.090	-0.028	32.815	0.003	0.003	0.000	0.000	0.000	0.000
340	A	408	TYR	0	0.103	0.023	35.840	0.000	0.000	0.000	0.000	0.000	0.000
341	A	409	VAL	0	-0.030	-0.012	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	410	THR	0	0.042	0.024	32.624	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	411	PHE	0	0.027	0.030	33.663	0.001	0.001	0.000	0.000	0.000	0.000
344	A	412	TRP	0	0.066	0.016	34.504	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	413	GLY	0	-0.012	0.014	30.899	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.006	-0.016	30.625	0.005	0.005	0.000	0.000	0.000	0.000
347	A	415	LEU	0	-0.028	-0.010	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	416	THR	0	-0.031	-0.037	31.441	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	417	VAL	0	-0.010	0.007	28.568	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	418	ALA	0	0.033	0.012	30.952	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	419	LEU	0	0.006	-0.005	34.216	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	420	ILE	0	-0.025	-0.014	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	421	ALA	0	0.005	0.008	30.763	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	422	VAL	0	-0.001	-0.003	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	423	LEU	0	0.001	-0.009	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	424	ALA	0	0.012	0.020	30.636	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	425	ASP	-1	-0.811	-0.876	32.734	-0.026	-0.026	0.000	0.000	0.000	0.000
358	A	426	PHE	0	-0.034	-0.023	34.166	0.001	0.001	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.047	-0.022	34.355	0.000	0.000	0.000	0.000	0.000	0.000
360	A	428	GLY	0	0.020	0.029	34.534	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	429	ALA	0	-0.012	0.011	29.152	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	430	LEU	0	0.008	0.003	27.176	0.006	0.006	0.000	0.000	0.000	0.000
363	A	431	GLY	0	-0.002	-0.013	25.523	0.005	0.005	0.000	0.000	0.000	0.000
364	A	432	THR	0	-0.087	-0.054	26.390	0.008	0.008	0.000	0.000	0.000	0.000
365	A	433	GLY	0	0.096	0.048	28.756	0.006	0.006	0.000	0.000	0.000	0.000
366	A	434	THR	0	0.023	-0.001	27.211	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	435	GLY	0	0.042	0.026	24.754	0.004	0.004	0.000	0.000	0.000	0.000
368	A	436	ILE	0	-0.007	0.007	22.962	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	437	LEU	0	0.009	0.003	22.562	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	438	LEU	0	-0.026	0.000	22.190	0.001	0.001	0.000	0.000	0.000	0.000
371	A	439	THR	0	0.002	-0.013	17.833	0.005	0.005	0.000	0.000	0.000	0.000
372	A	440	VAL	0	0.000	-0.003	17.787	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.032	0.032	17.974	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	442	ILE	0	-0.057	-0.031	14.661	0.007	0.007	0.000	0.000	0.000	0.000
375	A	443	LEU	0	0.015	-0.001	13.112	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	444	TYR	0	-0.008	0.006	13.255	-0.066	-0.066	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.954	0.966	14.939	-0.042	-0.042	0.000	0.000	0.000	0.000
378	A	446	PHE	0	0.002	0.007	6.398	0.002	0.002	0.000	0.000	0.000	0.000
379	A	447	TYR	0	0.005	0.001	10.414	-0.078	-0.078	0.000	0.000	0.000	0.000
380	A	448	GLU	-1	-0.810	-0.877	11.454	-0.114	-0.114	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-0.880	-0.926	9.952	0.220	0.220	0.000	0.000	0.000	0.000
382	A	450	ILE	0	-0.005	0.001	5.518	-0.040	-0.040	0.000	0.000	0.000	0.000
383	A	451	ALA	0	-0.011	0.001	8.754	-0.091	-0.091	0.000	0.000	0.000	0.000
384	A	452	ARG	1	0.789	0.857	11.739	0.013	0.013	0.000	0.000	0.000	0.000
385	A	453	GLU	-1	-0.766	-0.827	5.097	-0.020	0.071	-0.001	-0.002	-0.087	0.000
386	A	454	GLN	0	0.040	0.008	6.651	0.021	0.021	0.000	0.000	0.000	0.000
387	A	455	ILE	0	-0.065	-0.011	10.400	0.057	0.057	0.000	0.000	0.000	0.000
388	A	456	THR	0	-0.069	-0.062	12.422	0.074	0.074	0.000	0.000	0.000	0.000
389	A	457	GLU	-1	-0.932	-0.964	9.763	-0.230	-0.230	0.000	0.000	0.000	0.000
390	A	458	MET	0	0.078	0.046	11.867	0.058	0.058	0.000	0.000	0.000	0.000
391	A	459	PHE	0	-0.031	-0.003	15.130	0.030	0.030	0.000	0.000	0.000	0.000
392	A	460	PRO	0	-0.036	-0.023	14.997	0.003	0.003	0.000	0.000	0.000	0.000
393	A	461	ALA	0	0.003	0.002	17.139	0.008	0.008	0.000	0.000	0.000	0.000
394	A	462	LEU	0	0.057	0.021	18.802	0.002	0.002	0.000	0.000	0.000	0.000
395	A	463	ARG	1	0.951	0.971	20.759	-0.063	-0.063	0.000	0.000	0.000	0.000
396	A	464	LYS	1	0.895	0.946	19.865	-0.042	-0.042	0.000	0.000	0.000	0.000
397	A	465	LEU	0	0.008	0.016	22.572	0.002	0.002	0.000	0.000	0.000	0.000
398	A	466	PHE	0	0.008	-0.008	25.079	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	467	GLY	0	-0.056	-0.014	26.993	0.002	0.002	0.000	0.000	0.000	0.000
400	A	468	ALA	0	-0.006	0.000	28.808	0.004	0.004	0.000	0.000	0.000	0.000
401	A	469	GLY	0	0.008	-0.003	28.977	0.001	0.001	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.064	-0.016	27.092	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LEU)