FMO DATABASE

FMODB ID: VK291

Calculation Name: 1TUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKJ3

Base Structure: X-ray

Registration Date: 2023-09-26

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7971560.53346
FMO2-HF: Nuclear repulsion	7807420.24734
FMO2-HF: Total energy	-164140.28612
FMO2-MP2: Total energy	-164631.384824

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:8:MET)

Summations of interaction energy for fragment #1(A:8: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.
-9.921	-5.732	3.263	-3.284	-4.167	-0.031

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.004

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	10	ALA	0	0.005	0.006	3.896	-1.365	0.477	-0.009	-1.034	-0.798	0.005
4	A	11	PRO	0	0.007	0.005	5.450	0.537	0.537	0.000	0.000	0.000	0.000
5	A	12	ILE	0	-0.013	-0.007	7.518	0.370	0.370	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.944	0.974	8.423	1.467	1.467	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.003	-0.012	12.932	0.053	0.053	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.065	-0.030	16.688	0.009	0.009	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.038	-0.018	19.358	0.027	0.027	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.884	-0.950	22.674	-0.355	-0.355	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.030	0.011	20.852	0.021	0.021	0.000	0.000	0.000	0.000
12	A	19	PHE	0	-0.008	0.010	14.413	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.914	0.942	17.970	0.562	0.562	0.000	0.000	0.000	0.000
14	A	21	GLY	0	-0.009	0.006	17.764	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.024	-0.017	18.303	0.088	0.088	0.000	0.000	0.000	0.000
16	A	23	ILE	0	-0.009	-0.011	18.813	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.031	-0.021	18.561	0.026	0.026	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.853	0.933	14.778	0.699	0.699	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.735	-0.859	13.714	-0.980	-0.980	0.000	0.000	0.000	0.000
20	A	27	PHE	0	-0.017	0.016	14.653	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.020	0.008	14.146	0.111	0.111	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.069	0.011	16.840	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.030	0.025	12.107	0.034	0.034	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.024	-0.023	12.484	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.006	0.016	13.680	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.079	0.044	15.381	0.026	0.026	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.802	0.889	6.674	2.810	2.810	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.009	0.010	12.938	0.036	0.036	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.016	-0.015	15.507	0.079	0.079	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.791	-0.869	13.522	-0.480	-0.480	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.005	0.007	14.285	0.058	0.058	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.021	-0.007	15.944	0.079	0.079	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.048	0.007	19.253	0.051	0.051	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.824	0.891	12.138	0.656	0.656	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.025	-0.023	19.112	0.032	0.032	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.011	-0.007	20.709	0.037	0.037	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.042	-0.019	21.341	0.030	0.030	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.994	-0.984	21.514	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.860	0.910	23.577	0.302	0.302	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.010	0.007	26.692	0.015	0.015	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.033	-0.014	27.059	0.010	0.010	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.003	-0.003	27.991	0.004	0.004	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.072	-0.028	30.158	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.015	0.010	26.196	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.013	-0.004	29.593	0.010	0.010	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.004	0.002	26.432	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.047	0.016	28.641	0.025	0.025	0.000	0.000	0.000	0.000
48	A	55	HIS	0	-0.010	-0.023	28.214	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.707	-0.835	29.330	-0.311	-0.311	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.028	-0.036	31.297	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.787	0.888	26.953	0.353	0.353	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.043	0.004	26.056	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.003	0.004	24.290	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.020	0.022	25.753	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.772	-0.873	26.775	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	63	ALA	0	-0.005	-0.002	26.059	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.001	-0.018	20.004	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.049	0.029	23.429	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.857	0.915	26.037	0.283	0.283	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.005	0.007	21.412	0.008	0.008	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.014	-0.006	20.696	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.011	-0.026	22.620	0.010	0.010	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.017	0.013	24.933	0.016	0.016	0.000	0.000	0.000	0.000
64	A	71	HIS	1	0.820	0.880	16.086	0.573	0.573	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.011	-0.014	21.639	0.007	0.007	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.022	0.018	23.360	0.017	0.017	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.017	-0.004	23.514	0.022	0.022	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.119	-0.034	18.125	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.013	0.010	22.984	0.011	0.011	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.040	0.000	23.555	0.014	0.014	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.834	0.902	27.436	0.169	0.169	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.017	-0.007	26.823	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.006	0.006	30.212	0.014	0.014	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.009	0.008	29.165	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.004	-0.006	31.762	0.020	0.020	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.833	0.894	34.039	0.159	0.159	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.023	-0.006	34.936	0.014	0.014	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.027	0.000	33.553	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.016	-0.027	33.041	0.016	0.016	0.000	0.000	0.000	0.000
80	A	87	PRO	0	-0.009	-0.004	33.844	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.018	-0.025	30.889	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.007	0.008	33.115	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.029	0.001	36.274	0.009	0.009	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.003	0.002	29.411	0.005	0.005	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.023	-0.060	32.712	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.002	-0.001	33.994	0.007	0.007	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.008	-0.006	35.135	0.008	0.008	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.014	0.003	31.148	0.006	0.006	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.910	0.960	34.283	0.165	0.165	0.000	0.000	0.000	0.000
90	A	97	HIS	0	-0.065	-0.032	37.193	0.010	0.010	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.032	-0.026	35.756	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.885	0.947	37.270	0.143	0.143	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.004	0.017	31.859	0.002	0.002	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.031	0.012	29.367	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.008	-0.013	28.321	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.011	-0.003	27.979	0.014	0.014	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.041	-0.007	24.024	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	105	MET	0	-0.019	0.002	25.680	0.021	0.021	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.003	0.000	22.388	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.047	-0.058	25.031	0.035	0.035	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.015	0.012	24.752	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.070	-0.035	26.435	0.010	0.010	0.000	0.000	0.000	0.000
103	A	110	HIS	0	-0.007	-0.038	29.837	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.033	-0.002	25.827	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.041	0.026	27.156	0.010	0.010	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.049	0.024	27.569	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	114	GLN	0	0.041	0.030	23.928	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	TYR	0	-0.025	-0.005	21.247	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.031	-0.013	22.229	0.045	0.045	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.061	0.009	20.646	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.049	-0.014	20.409	0.030	0.030	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.792	0.887	21.969	0.294	0.294	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.023	0.003	19.395	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.822	0.898	24.932	0.300	0.300	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.702	-0.824	27.889	-0.246	-0.246	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.076	0.026	29.885	0.009	0.009	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.113	-0.072	33.132	0.014	0.014	0.000	0.000	0.000	0.000
118	A	125	GLY	0	-0.006	-0.003	33.865	0.011	0.011	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.033	0.006	32.769	0.008	0.008	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.056	-0.026	28.292	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.002	0.018	22.474	0.016	0.016	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.060	0.030	26.931	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	GLN	0	0.021	-0.013	23.391	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.844	-0.928	22.267	-0.312	-0.312	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.798	-0.862	22.036	-0.328	-0.328	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.002	-0.010	20.461	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.826	0.891	16.551	0.533	0.533	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.013	0.016	17.168	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.003	-0.002	17.101	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.781	-0.880	13.260	-0.898	-0.898	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.049	-0.026	12.734	-0.150	-0.150	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.014	0.004	12.775	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.046	-0.022	9.466	0.011	0.011	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.029	0.013	8.590	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.784	-0.916	2.416	-12.623	-10.276	3.272	-2.250	-3.369	-0.036
136	A	143	GLU	-1	-0.968	-0.972	5.622	-0.977	-0.977	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.012	-0.014	8.191	0.168	0.168	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.976	0.990	11.999	0.322	0.322	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.016	0.000	15.204	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.061	-0.018	18.093	0.046	0.046	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.939	-0.972	20.256	-0.288	-0.288	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.050	0.011	24.019	0.012	0.012	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.029	-0.011	27.088	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	151	TYR	0	0.018	0.007	27.760	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.808	-0.879	31.306	-0.159	-0.159	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.018	-0.026	33.295	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.000	0.013	35.346	0.012	0.012	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.814	-0.910	37.565	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.036	0.015	37.964	0.007	0.007	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.945	0.995	39.894	0.169	0.169	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.741	-0.849	42.654	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.005	0.004	43.124	0.005	0.005	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.004	-0.026	40.398	0.001	0.001	0.000	0.000	0.000	0.000
154	A	161	PHE	0	-0.010	-0.007	43.264	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.783	-0.854	46.672	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.027	-0.012	43.789	0.003	0.003	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.006	-0.015	43.315	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.849	0.913	46.482	0.103	0.103	0.000	0.000	0.000	0.000
159	A	166	ALA	0	-0.047	-0.012	48.178	0.004	0.004	0.000	0.000	0.000	0.000
160	A	167	HIS	1	0.810	0.904	45.271	0.126	0.126	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.001	0.009	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.815	-0.894	51.691	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.017	-0.007	53.542	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.959	0.990	56.698	0.071	0.071	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.012	0.012	57.426	0.002	0.002	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.011	-0.004	52.600	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.094	-0.056	56.945	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.014	0.019	59.994	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.029	-0.025	55.669	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.007	-0.001	59.321	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.023	0.022	59.015	0.002	0.002	0.000	0.000	0.000	0.000
172	A	179	VAL	0	-0.076	-0.049	54.925	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.017	0.024	49.307	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.041	-0.051	49.717	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	HIS	0	-0.008	-0.027	42.108	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.714	-0.815	42.835	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.023	-0.023	40.802	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.049	-0.006	37.976	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.055	0.042	37.840	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	187	GLY	0	-0.004	0.006	35.283	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	188	ALA	0	-0.006	-0.017	34.226	0.011	0.011	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.017	0.012	36.324	0.006	0.006	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.020	0.011	39.500	0.011	0.011	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.016	0.008	41.556	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.046	-0.029	39.447	0.006	0.006	0.000	0.000	0.000	0.000
186	A	193	LEU	0	0.032	0.022	44.244	0.005	0.005	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.873	0.923	47.165	0.128	0.128	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.002	0.005	47.225	0.005	0.005	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.039	0.006	47.274	0.004	0.004	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.028	0.012	48.965	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.820	0.886	48.531	0.120	0.120	0.000	0.000	0.000	0.000
192	A	199	HIS	1	0.726	0.835	49.707	0.115	0.115	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.042	-0.025	51.999	0.002	0.002	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.000	0.019	54.624	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	LEU	0	-0.030	-0.008	54.958	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.917	-0.953	56.175	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.030	-0.019	55.171	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.011	-0.001	55.201	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	206	VAL	0	0.022	-0.007	49.272	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.872	0.942	52.083	0.092	0.092	0.000	0.000	0.000	0.000
201	A	208	PRO	0	-0.047	-0.013	47.668	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.027	0.003	45.024	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.779	0.857	40.402	0.163	0.163	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.785	-0.888	41.776	-0.140	-0.140	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.900	-0.947	40.712	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	213	PRO	0	-0.008	-0.013	37.115	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	214	HIS	0	0.039	0.022	36.459	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	215	PRO	0	0.006	0.018	31.072	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.037	-0.030	30.601	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	217	PHE	0	-0.004	-0.008	30.701	0.006	0.006	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.076	-0.045	35.764	0.011	0.011	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.006	0.008	36.376	0.010	0.010	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.087	-0.027	35.926	0.004	0.004	0.000	0.000	0.000	0.000
214	A	221	ASN	0	0.021	0.007	31.258	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	222	PRO	0	0.005	0.017	32.039	0.016	0.016	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.811	-0.910	32.709	-0.243	-0.243	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.016	0.018	35.462	0.008	0.008	0.000	0.000	0.000	0.000
218	A	225	ILE	0	0.017	0.002	36.454	0.008	0.008	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.066	0.013	40.278	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.914	0.964	34.735	0.207	0.207	0.000	0.000	0.000	0.000
221	A	228	ASN	0	0.000	-0.008	35.736	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.027	0.017	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.030	0.022	42.966	0.006	0.006	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.023	0.010	44.801	0.006	0.006	0.000	0.000	0.000	0.000
225	A	232	THR	0	0.017	-0.023	44.994	0.007	0.007	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.039	-0.014	45.463	0.004	0.004	0.000	0.000	0.000	0.000
227	A	234	ALA	0	0.015	0.010	48.958	0.005	0.005	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.030	-0.021	50.564	0.005	0.005	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.016	-0.008	50.839	0.003	0.003	0.000	0.000	0.000	0.000
230	A	237	GLY	0	0.024	0.021	53.298	0.003	0.003	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.045	-0.030	55.237	0.003	0.003	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.793	-0.870	55.521	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	240	THR	0	0.011	0.002	58.175	0.002	0.002	0.000	0.000	0.000	0.000
234	A	241	PRO	0	0.000	0.005	58.690	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	PRO	0	-0.002	0.006	58.523	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	SER	0	0.002	-0.014	56.224	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	244	PHE	0	-0.044	-0.015	49.469	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.013	0.008	48.422	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	VAL	0	-0.008	0.004	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	247	ALA	0	0.008	-0.003	41.873	0.000	0.000	0.000	0.000	0.000	0.000
241	A	248	THR	0	-0.003	0.009	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.739	-0.877	33.223	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	250	GLY	0	0.001	0.017	32.652	0.004	0.004	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.772	-0.855	30.832	-0.293	-0.293	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.003	0.000	33.401	0.004	0.004	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.778	-0.847	31.932	-0.253	-0.253	0.000	0.000	0.000	0.000
247	A	254	ARG	1	0.817	0.906	31.278	0.259	0.259	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.038	-0.027	37.110	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	GLY	0	0.004	0.017	40.363	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.022	-0.012	42.433	0.001	0.001	0.000	0.000	0.000	0.000
251	A	258	VAL	0	-0.046	-0.017	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	LEU	0	0.017	0.005	48.800	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.018	-0.003	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.019	0.031	55.629	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	GLY	0	-0.037	-0.004	51.788	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.035	-0.010	50.629	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	264	PHE	0	0.002	-0.018	42.010	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	PHE	0	0.014	0.007	46.994	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ASN	0	-0.021	-0.022	43.251	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	267	PRO	0	0.045	0.013	39.528	0.005	0.005	0.000	0.000	0.000	0.000
261	A	268	HIS	0	0.012	0.031	40.534	0.002	0.002	0.000	0.000	0.000	0.000
262	A	269	GLN	0	0.010	0.043	44.203	0.001	0.001	0.000	0.000	0.000	0.000
263	A	270	VAL	0	0.015	0.020	44.205	0.005	0.005	0.000	0.000	0.000	0.000
264	A	271	LEU	0	0.003	0.009	41.434	0.003	0.003	0.000	0.000	0.000	0.000
265	A	272	THR	0	-0.003	-0.030	45.094	0.005	0.005	0.000	0.000	0.000	0.000
266	A	273	THR	0	0.023	-0.003	48.202	0.006	0.006	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.010	-0.008	45.822	0.004	0.004	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.033	-0.007	47.455	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.019	0.010	49.249	0.004	0.004	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.031	-0.048	51.973	0.005	0.005	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.820	0.879	46.757	0.122	0.122	0.000	0.000	0.000	0.000
272	A	279	PHE	0	0.008	0.007	52.135	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	ARG	1	0.813	0.885	53.715	0.083	0.083	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.765	0.879	54.156	0.094	0.094	0.000	0.000	0.000	0.000
275	A	282	GLY	0	0.017	0.021	55.994	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	HIS	0	-0.059	-0.024	49.514	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	ARG	1	0.867	0.913	52.082	0.084	0.084	0.000	0.000	0.000	0.000
278	A	285	GLY	0	0.043	0.047	48.814	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.731	0.823	41.551	0.122	0.122	0.000	0.000	0.000	0.000
280	A	287	ALA	0	0.006	0.015	44.923	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	288	VAL	0	0.000	-0.010	38.640	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.791	0.891	39.356	0.126	0.126	0.000	0.000	0.000	0.000
283	A	290	ASN	0	0.018	0.004	34.511	0.007	0.007	0.000	0.000	0.000	0.000
284	A	291	PHE	0	0.006	-0.013	35.016	0.007	0.007	0.000	0.000	0.000	0.000
285	A	292	ALA	0	0.007	0.005	36.058	0.007	0.007	0.000	0.000	0.000	0.000
286	A	293	VAL	0	-0.037	-0.014	37.842	0.002	0.002	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.026	-0.049	40.370	0.006	0.006	0.000	0.000	0.000	0.000
288	A	295	TRP	0	-0.005	0.009	44.041	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	LEU	0	-0.021	-0.010	46.188	0.004	0.004	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.004	-0.004	43.872	0.003	0.003	0.000	0.000	0.000	0.000
291	A	298	ASP	-1	-0.816	-0.916	44.845	-0.113	-0.113	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.820	0.913	47.862	0.083	0.083	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.029	0.001	50.554	0.004	0.004	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.024	0.022	50.541	0.003	0.003	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.901	-0.948	51.476	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.855	0.934	53.924	0.076	0.076	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.035	-0.015	54.619	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	GLY	0	-0.012	0.011	55.201	0.002	0.002	0.000	0.000	0.000	0.000
299	A	306	PHE	0	-0.066	-0.034	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.034	0.028	48.512	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	VAL	0	0.003	-0.012	44.060	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.014	0.001	39.628	0.003	0.003	0.000	0.000	0.000	0.000
303	A	310	THR	0	0.031	0.019	38.750	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	311	THR	0	-0.024	-0.017	34.783	0.004	0.004	0.000	0.000	0.000	0.000
305	A	312	PRO	0	0.023	-0.001	31.208	0.002	0.002	0.000	0.000	0.000	0.000
306	A	313	VAL	0	-0.021	-0.017	29.859	0.000	0.000	0.000	0.000	0.000	0.000
307	A	314	GLY	0	0.032	0.020	28.961	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	315	PHE	0	-0.002	-0.013	29.671	0.011	0.011	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.910	0.981	26.200	0.281	0.281	0.000	0.000	0.000	0.000
310	A	317	TRP	0	0.044	0.011	28.900	0.011	0.011	0.000	0.000	0.000	0.000
311	A	318	ILE	0	-0.004	0.003	33.219	0.013	0.013	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.768	0.885	30.549	0.247	0.247	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.946	-0.972	32.483	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.778	-0.880	35.227	-0.124	-0.124	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.062	-0.033	38.018	0.008	0.008	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.043	-0.026	34.569	0.006	0.006	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.842	0.924	38.515	0.139	0.139	0.000	0.000	0.000	0.000
318	A	325	GLY	0	-0.024	-0.005	41.192	0.007	0.007	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.843	-0.905	43.954	-0.098	-0.098	0.000	0.000	0.000	0.000
320	A	327	CYS	0	-0.032	0.001	42.405	0.001	0.001	0.000	0.000	0.000	0.000
321	A	328	PHE	0	-0.013	-0.007	44.759	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.023	-0.010	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	GLY	0	0.045	0.014	40.733	0.002	0.002	0.000	0.000	0.000	0.000
324	A	331	GLY	0	0.019	0.001	38.390	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.788	-0.878	33.027	-0.238	-0.238	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.749	-0.861	34.652	-0.206	-0.206	0.000	0.000	0.000	0.000
327	A	334	SER	0	-0.094	-0.060	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.021	0.003	35.973	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	336	GLY	0	-0.020	-0.004	36.281	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	VAL	0	-0.003	-0.011	37.315	0.004	0.004	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.032	0.024	39.154	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	339	TYR	0	-0.001	-0.044	40.036	0.010	0.010	0.000	0.000	0.000	0.000
333	A	340	PRO	0	0.035	0.031	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.789	-0.873	42.224	-0.124	-0.124	0.000	0.000	0.000	0.000
335	A	342	HIS	0	-0.083	-0.035	41.027	0.007	0.007	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.019	-0.028	37.185	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	344	PRO	0	0.006	0.023	35.362	0.004	0.004	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.760	-0.864	32.663	-0.269	-0.269	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.730	0.846	30.480	0.269	0.269	0.000	0.000	0.000	0.000
340	A	347	ASP	-1	-0.690	-0.854	36.322	-0.178	-0.178	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.072	0.054	38.623	0.010	0.010	0.000	0.000	0.000	0.000
342	A	349	ILE	0	-0.011	0.004	40.157	0.009	0.009	0.000	0.000	0.000	0.000
343	A	350	LEU	0	0.020	0.000	42.422	0.008	0.008	0.000	0.000	0.000	0.000
344	A	351	THR	0	-0.004	-0.002	41.828	0.008	0.008	0.000	0.000	0.000	0.000
345	A	352	SER	0	-0.033	-0.030	43.840	0.006	0.006	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.020	-0.006	46.273	0.006	0.006	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.025	0.011	46.275	0.006	0.006	0.000	0.000	0.000	0.000
348	A	355	LEU	0	-0.022	-0.002	46.492	0.005	0.005	0.000	0.000	0.000	0.000
349	A	356	LEU	0	0.006	0.014	50.236	0.004	0.004	0.000	0.000	0.000	0.000
350	A	357	GLU	-1	-0.761	-0.851	52.263	-0.095	-0.095	0.000	0.000	0.000	0.000
351	A	358	SER	0	-0.022	-0.014	52.808	0.004	0.004	0.000	0.000	0.000	0.000
352	A	359	VAL	0	-0.022	0.006	54.117	0.004	0.004	0.000	0.000	0.000	0.000
353	A	360	ALA	0	-0.024	-0.001	56.612	0.003	0.003	0.000	0.000	0.000	0.000
354	A	361	ALA	0	-0.042	-0.024	57.519	0.003	0.003	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.067	-0.053	57.603	0.003	0.003	0.000	0.000	0.000	0.000
356	A	363	GLY	0	0.000	0.018	60.270	0.003	0.003	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.798	0.897	59.401	0.078	0.078	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.788	-0.905	56.433	-0.090	-0.090	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.014	-0.003	50.058	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.002	0.008	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.844	-0.933	54.908	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	369	GLN	0	-0.051	-0.036	54.784	0.001	0.001	0.000	0.000	0.000	0.000
363	A	370	PHE	0	0.000	0.001	49.843	0.000	0.000	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.894	0.921	54.053	0.085	0.085	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.796	-0.865	57.196	-0.073	-0.073	0.000	0.000	0.000	0.000
366	A	373	VAL	0	-0.013	-0.005	51.244	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.797	-0.867	53.597	-0.087	-0.087	0.000	0.000	0.000	0.000
368	A	375	ALA	0	-0.006	0.004	55.431	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	LEU	0	-0.036	-0.016	56.721	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.040	-0.046	52.093	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	GLY	0	-0.033	-0.016	55.239	0.001	0.001	0.000	0.000	0.000	0.000
372	A	379	LEU	0	-0.066	-0.033	51.237	0.001	0.001	0.000	0.000	0.000	0.000
373	A	380	THR	0	0.005	0.011	53.797	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	381	HIS	0	-0.058	-0.037	45.312	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.014	0.018	48.311	0.001	0.001	0.000	0.000	0.000	0.000
376	A	383	TYR	0	0.028	-0.012	38.265	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.882	-0.929	41.259	-0.139	-0.139	0.000	0.000	0.000	0.000
378	A	385	ARG	1	0.789	0.872	33.896	0.206	0.206	0.000	0.000	0.000	0.000
379	A	386	LEU	0	0.022	0.031	36.025	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.794	-0.873	31.167	-0.226	-0.226	0.000	0.000	0.000	0.000
381	A	403	ARG	1	0.922	0.969	37.576	0.096	0.096	0.000	0.000	0.000	0.000
382	A	404	PRO	0	-0.011	-0.005	44.098	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	405	LEU	0	0.002	0.004	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	406	ALA	0	0.020	-0.005	47.090	0.001	0.001	0.000	0.000	0.000	0.000
385	A	407	GLY	0	0.008	0.016	49.637	0.003	0.003	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.028	0.004	48.901	0.002	0.002	0.000	0.000	0.000	0.000
387	A	409	THR	0	0.015	-0.004	50.350	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	410	PRO	0	-0.038	-0.017	47.023	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	411	LYS	1	0.793	0.861	48.134	0.075	0.075	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.014	0.006	46.199	0.002	0.002	0.000	0.000	0.000	0.000
391	A	413	VAL	0	-0.048	-0.026	39.746	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.788	-0.890	39.173	-0.122	-0.122	0.000	0.000	0.000	0.000
393	A	415	THR	0	0.009	-0.012	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.030	0.007	34.362	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	417	ASP	-1	-0.764	-0.879	30.386	-0.230	-0.230	0.000	0.000	0.000	0.000
396	A	418	GLY	0	0.002	0.013	31.733	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	419	VAL	0	-0.021	-0.014	32.657	0.010	0.010	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.839	0.938	35.793	0.130	0.130	0.000	0.000	0.000	0.000
399	A	421	TRP	0	0.027	0.007	38.911	0.006	0.006	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.034	0.014	42.105	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	423	TYR	0	-0.004	-0.016	44.177	0.003	0.003	0.000	0.000	0.000	0.000
402	A	424	GLU	-1	-0.768	-0.866	48.610	-0.072	-0.072	0.000	0.000	0.000	0.000
403	A	425	GLU	-1	-0.890	-0.932	51.514	-0.074	-0.074	0.000	0.000	0.000	0.000
404	A	426	ALA	0	0.007	-0.006	47.155	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	427	TRP	0	-0.080	-0.030	39.698	0.003	0.003	0.000	0.000	0.000	0.000
406	A	428	VAL	0	0.021	0.007	39.861	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.079	-0.025	35.018	0.002	0.002	0.000	0.000	0.000	0.000
408	A	430	PHE	0	0.023	0.026	33.982	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	431	ARG	1	0.808	0.866	29.620	0.218	0.218	0.000	0.000	0.000	0.000
410	A	432	ALA	0	0.034	0.028	26.791	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	433	SER	0	-0.015	-0.005	25.863	-0.012	-0.012	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.036	0.025	21.988	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	435	THR	0	-0.060	-0.049	17.727	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	436	GLU	-1	-0.924	-0.950	19.500	-0.429	-0.429	0.000	0.000	0.000	0.000
415	A	437	PRO	0	-0.020	0.000	22.219	0.013	0.013	0.000	0.000	0.000	0.000
416	A	438	VAL	0	0.005	-0.005	24.496	0.027	0.027	0.000	0.000	0.000	0.000
417	A	439	VAL	0	-0.012	-0.014	27.433	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	440	ARG	1	0.827	0.897	29.458	0.253	0.253	0.000	0.000	0.000	0.000
419	A	441	ILE	0	-0.002	-0.001	32.432	0.005	0.005	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.021	-0.012	32.811	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	443	VAL	0	0.022	0.006	38.054	0.005	0.005	0.000	0.000	0.000	0.000
422	A	444	GLU	-1	-0.734	-0.831	41.881	-0.118	-0.118	0.000	0.000	0.000	0.000
423	A	445	ALA	0	-0.014	-0.019	44.909	0.003	0.003	0.000	0.000	0.000	0.000
424	A	446	GLN	0	0.030	0.010	48.521	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	447	SER	0	-0.007	-0.027	51.252	0.001	0.001	0.000	0.000	0.000	0.000
426	A	448	PRO	0	0.061	0.011	48.824	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	449	GLU	-1	-0.857	-0.901	48.636	-0.089	-0.089	0.000	0.000	0.000	0.000
428	A	450	LEU	0	0.005	0.009	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.007	0.005	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	452	ARG	1	0.887	0.924	43.932	0.108	0.108	0.000	0.000	0.000	0.000
431	A	453	ALA	0	-0.002	-0.007	45.381	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	454	LEU	0	-0.008	-0.012	44.767	0.000	0.000	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.007	0.007	39.579	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	456	GLU	-1	-0.776	-0.860	41.271	-0.118	-0.118	0.000	0.000	0.000	0.000
435	A	457	GLU	-1	-0.866	-0.917	42.819	-0.081	-0.081	0.000	0.000	0.000	0.000
436	A	458	ALA	0	-0.006	-0.005	39.736	0.000	0.000	0.000	0.000	0.000	0.000
437	A	459	ARG	1	0.887	0.931	37.705	0.123	0.123	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.851	0.907	38.031	0.083	0.083	0.000	0.000	0.000	0.000
439	A	461	LEU	0	-0.059	-0.023	39.419	0.005	0.005	0.000	0.000	0.000	0.000
440	A	462	VAL	0	-0.063	-0.042	33.855	0.000	0.000	0.000	0.000	0.000	0.000
441	A	463	GLU	-1	-0.952	-0.960	33.987	-0.127	-0.127	0.000	0.000	0.000	0.000
442	A	464	GLY	0	-0.039	-0.005	33.634	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)