FMO DATABASE

FMODB ID: YNQ42

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7955805.516953
FMO2-HF: Nuclear repulsion	7791665.653967
FMO2-HF: Total energy	-164139.862986
FMO2-MP2: Total energy	-164631.021495

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.
-9.019	-3.95	1.248	-2.998	-3.32	-0.021

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 : -0.015 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	ALA	0	0.008	0.008	3.804	-2.316	-0.414	-0.009	-1.040	-0.854	0.006
4	A	11	PRO	0	0.011	0.013	5.113	0.714	0.714	0.000	0.000	0.000	0.000
5	A	12	ILE	0	-0.020	-0.014	7.313	0.355	0.355	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.950	0.980	8.292	1.569	1.569	0.000	0.000	0.000	0.000
7	A	14	PHE	0	0.008	-0.017	13.105	0.047	0.047	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.028	-0.017	16.814	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.087	-0.032	19.672	0.042	0.042	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.864	-0.941	22.471	-0.351	-0.351	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.007	0.017	20.771	0.007	0.007	0.000	0.000	0.000	0.000
12	A	19	PHE	0	-0.013	-0.003	14.392	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.937	0.952	18.144	0.535	0.535	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.000	0.010	17.549	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.036	-0.024	18.078	0.078	0.078	0.000	0.000	0.000	0.000
16	A	23	ILE	0	0.003	-0.009	18.607	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.047	-0.028	18.515	0.028	0.028	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.916	0.981	14.870	0.577	0.577	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.797	-0.910	13.522	-0.891	-0.891	0.000	0.000	0.000	0.000
20	A	27	PHE	0	-0.025	0.006	14.594	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.034	0.025	14.189	0.117	0.117	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.069	0.011	16.866	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.018	0.016	12.675	0.016	0.016	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.006	-0.021	12.375	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.001	0.012	13.605	0.002	0.002	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.075	0.049	15.431	0.025	0.025	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.810	0.896	6.604	2.538	2.538	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.007	0.006	13.056	0.025	0.025	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.010	-0.011	15.627	0.062	0.062	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.780	-0.865	13.726	-0.448	-0.448	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.011	0.011	14.394	0.046	0.046	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.019	-0.004	15.955	0.066	0.066	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.053	0.008	19.374	0.045	0.045	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.832	0.895	12.618	0.628	0.628	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.027	-0.026	19.415	0.023	0.023	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.001	-0.003	20.975	0.034	0.034	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.046	-0.021	21.633	0.029	0.029	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.997	-0.987	22.008	-0.242	-0.242	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.859	0.919	24.162	0.309	0.309	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.018	-0.003	27.203	0.015	0.015	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.036	-0.015	27.168	0.010	0.010	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.013	0.006	28.139	0.003	0.003	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.057	-0.028	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.021	0.015	26.106	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.001	-0.001	29.421	0.008	0.008	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.005	0.002	26.594	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.053	0.019	28.792	0.024	0.024	0.000	0.000	0.000	0.000
48	A	55	HIS	0	-0.015	-0.023	28.499	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.700	-0.834	29.639	-0.276	-0.276	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.015	-0.020	31.673	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.789	0.901	27.198	0.313	0.313	0.000	0.000	0.000	0.000
52	A	59	PHE	0	0.055	0.010	26.280	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.000	0.003	24.370	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.021	0.024	26.152	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.783	-0.877	27.104	-0.253	-0.253	0.000	0.000	0.000	0.000
56	A	63	ALA	0	-0.007	-0.009	26.210	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.001	-0.021	19.986	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.048	0.028	23.717	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.859	0.923	26.237	0.237	0.237	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.024	-0.002	21.722	0.006	0.006	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.004	-0.005	20.735	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.008	-0.026	22.779	0.005	0.005	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.021	0.012	25.327	0.011	0.011	0.000	0.000	0.000	0.000
64	A	71	HIS	1	0.833	0.892	16.291	0.499	0.499	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.014	-0.016	21.612	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.014	0.011	23.416	0.012	0.012	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.013	-0.003	23.805	0.018	0.018	0.000	0.000	0.000	0.000
68	A	75	MET	0	-0.131	-0.042	18.496	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.010	0.015	23.006	0.007	0.007	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.062	-0.005	23.591	0.011	0.011	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.852	0.916	27.476	0.160	0.160	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.004	-0.006	26.900	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.000	0.006	30.299	0.015	0.015	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.034	-0.006	29.378	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.012	-0.015	32.060	0.017	0.017	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.868	0.908	34.067	0.138	0.138	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.036	-0.007	35.558	0.006	0.006	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.013	0.005	33.922	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.011	-0.022	33.472	0.014	0.014	0.000	0.000	0.000	0.000
80	A	87	PRO	0	-0.009	0.000	34.123	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.009	-0.043	31.315	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.006	0.007	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.029	0.009	36.463	0.007	0.007	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.002	0.001	29.809	0.004	0.004	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.036	-0.065	33.008	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.004	0.000	34.290	0.005	0.005	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.011	-0.011	35.293	0.007	0.007	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.017	0.008	31.510	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.943	0.979	34.561	0.158	0.158	0.000	0.000	0.000	0.000
90	A	97	HIS	0	-0.064	-0.034	37.449	0.008	0.008	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.043	-0.027	35.892	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.878	0.944	37.391	0.139	0.139	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.012	0.005	32.172	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.003	0.001	29.467	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.003	-0.005	28.407	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.012	0.000	28.331	0.015	0.015	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.037	-0.011	24.237	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	105	MET	0	-0.029	0.002	26.160	0.019	0.019	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.008	-0.003	22.677	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.014	-0.048	25.420	0.031	0.031	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.003	0.013	24.749	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.103	-0.060	26.522	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.046	0.017	30.059	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.053	-0.017	25.861	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.041	0.023	26.792	0.010	0.010	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.059	0.019	27.267	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	114	GLN	0	0.018	0.026	23.745	0.010	0.010	0.000	0.000	0.000	0.000
108	A	115	TYR	0	-0.022	-0.003	20.910	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.007	-0.006	22.245	0.042	0.042	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.048	0.006	20.910	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.042	-0.005	20.465	0.036	0.036	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.839	0.920	22.072	0.280	0.280	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.029	0.004	19.631	0.018	0.018	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.826	0.903	25.252	0.285	0.285	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.688	-0.814	28.396	-0.244	-0.244	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.073	0.017	29.888	0.009	0.009	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.131	-0.075	33.055	0.014	0.014	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.004	0.002	33.649	0.010	0.010	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.041	0.011	32.674	0.008	0.008	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.072	-0.026	28.607	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.017	0.014	22.701	0.014	0.014	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.065	0.029	26.915	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	130	GLN	0	0.047	0.006	23.260	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.855	-0.935	22.711	-0.330	-0.330	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.808	-0.868	22.666	-0.332	-0.332	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.000	-0.014	21.016	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.827	0.889	16.718	0.555	0.555	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.008	0.017	17.545	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.006	-0.001	17.413	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.807	-0.879	13.597	-0.886	-0.886	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.032	-0.020	13.065	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.027	-0.003	12.867	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.049	-0.023	10.051	0.021	0.021	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.031	0.014	8.994	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.826	-0.938	2.588	-10.876	-7.709	1.257	-1.958	-2.466	-0.027
136	A	143	GLU	-1	-0.964	-0.984	5.891	-0.594	-0.594	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.016	-0.010	8.253	0.120	0.120	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.984	0.990	12.035	0.321	0.321	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.007	-0.010	15.255	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.057	-0.019	18.411	0.039	0.039	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.934	-0.965	20.466	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.056	0.010	24.184	0.006	0.006	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.034	-0.012	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	151	TYR	0	0.013	0.002	27.928	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.820	-0.881	31.744	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.008	-0.010	33.757	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.006	-0.004	35.645	0.012	0.012	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.824	-0.908	37.802	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.018	0.003	37.923	0.007	0.007	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.974	1.004	40.476	0.148	0.148	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.756	-0.864	42.833	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.012	0.010	43.170	0.003	0.003	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.003	-0.021	40.756	0.001	0.001	0.000	0.000	0.000	0.000
154	A	161	PHE	0	-0.011	-0.015	43.349	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.790	-0.861	46.653	-0.095	-0.095	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.012	-0.001	44.249	0.003	0.003	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.016	-0.013	43.548	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.845	0.914	46.881	0.098	0.098	0.000	0.000	0.000	0.000
159	A	166	ALA	0	-0.043	-0.012	48.882	0.004	0.004	0.000	0.000	0.000	0.000
160	A	167	HIS	1	0.804	0.904	45.625	0.122	0.122	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.003	0.004	48.840	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.880	-0.930	52.200	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.027	-0.011	53.530	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.963	0.987	56.852	0.068	0.068	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.010	0.008	58.014	0.002	0.002	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.012	-0.001	52.830	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.102	-0.051	57.324	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.006	0.009	60.062	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.032	-0.025	55.785	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.009	0.003	59.585	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.014	0.024	58.750	0.002	0.002	0.000	0.000	0.000	0.000
172	A	179	VAL	0	-0.059	-0.041	55.122	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.004	0.010	49.594	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.045	-0.054	49.941	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	HIS	0	-0.013	-0.022	42.632	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.725	-0.828	42.857	-0.143	-0.143	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.004	-0.018	40.967	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.038	0.003	37.900	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.041	0.032	37.581	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	187	GLY	0	-0.016	-0.015	35.792	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	188	ALA	0	0.006	-0.016	34.702	0.010	0.010	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.026	0.018	36.806	0.004	0.004	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.024	0.018	39.880	0.010	0.010	0.000	0.000	0.000	0.000
184	A	191	GLY	0	-0.007	-0.011	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.035	-0.028	39.724	0.005	0.005	0.000	0.000	0.000	0.000
186	A	193	LEU	0	0.047	0.033	44.433	0.003	0.003	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.863	0.924	47.312	0.114	0.114	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.004	0.005	47.517	0.004	0.004	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.037	0.009	47.382	0.004	0.004	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.036	0.016	49.095	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.840	0.911	48.864	0.108	0.108	0.000	0.000	0.000	0.000
192	A	199	HIS	1	0.695	0.817	50.210	0.106	0.106	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.043	-0.025	52.176	0.002	0.002	0.000	0.000	0.000	0.000
194	A	201	GLY	0	-0.004	0.015	54.717	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	LEU	0	-0.034	-0.012	54.802	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.927	-0.963	56.572	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.021	-0.004	55.186	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.005	0.000	55.510	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	VAL	0	0.022	-0.005	49.572	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.872	0.942	52.372	0.083	0.083	0.000	0.000	0.000	0.000
201	A	208	PRO	0	-0.043	-0.006	47.765	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.016	0.004	45.192	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.789	0.861	40.744	0.142	0.142	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.775	-0.896	42.082	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.924	-0.952	40.994	-0.138	-0.138	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.008	0.005	37.202	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	214	HIS	0	0.064	0.026	36.183	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	215	PRO	0	0.021	0.025	31.092	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.027	-0.024	30.778	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	217	PHE	0	-0.018	-0.021	30.777	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.081	-0.048	35.884	0.008	0.008	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.009	0.012	36.298	0.009	0.009	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.074	-0.024	36.175	0.003	0.003	0.000	0.000	0.000	0.000
214	A	221	ASN	0	0.013	0.005	31.148	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	222	PRO	0	0.003	0.018	31.917	0.013	0.013	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.834	-0.936	32.702	-0.228	-0.228	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.023	0.016	35.424	0.007	0.007	0.000	0.000	0.000	0.000
218	A	225	ILE	0	0.017	0.008	36.176	0.007	0.007	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.074	0.012	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.931	0.976	34.206	0.187	0.187	0.000	0.000	0.000	0.000
221	A	228	ASN	0	-0.013	-0.012	35.477	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.022	0.008	39.403	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.034	0.031	42.892	0.006	0.006	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.029	-0.001	44.569	0.005	0.005	0.000	0.000	0.000	0.000
225	A	232	THR	0	0.003	-0.025	44.801	0.006	0.006	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.040	-0.012	45.422	0.004	0.004	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.012	0.002	48.823	0.005	0.005	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.024	-0.013	50.449	0.004	0.004	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.010	-0.007	50.831	0.003	0.003	0.000	0.000	0.000	0.000
230	A	237	GLY	0	0.038	0.043	53.222	0.003	0.003	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.039	-0.029	54.968	0.002	0.002	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.830	-0.887	55.502	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	240	THR	0	0.012	0.003	58.041	0.002	0.002	0.000	0.000	0.000	0.000
234	A	241	PRO	0	-0.010	0.007	58.461	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	PRO	0	-0.010	-0.005	58.300	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	SER	0	0.031	0.004	56.153	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	244	PHE	0	-0.024	-0.013	49.607	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.009	0.004	48.256	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	VAL	0	-0.013	0.005	45.433	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	247	ALA	0	0.017	-0.005	41.961	0.000	0.000	0.000	0.000	0.000	0.000
241	A	248	THR	0	-0.002	0.005	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.781	-0.924	33.743	-0.225	-0.225	0.000	0.000	0.000	0.000
243	A	250	GLY	0	0.003	0.022	33.027	0.004	0.004	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.774	-0.842	31.118	-0.266	-0.266	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.004	-0.003	33.786	0.005	0.005	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.811	-0.881	32.311	-0.241	-0.241	0.000	0.000	0.000	0.000
247	A	254	ARG	1	0.845	0.923	31.930	0.241	0.241	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.025	-0.016	37.569	0.001	0.001	0.000	0.000	0.000	0.000
249	A	256	GLY	0	-0.015	0.007	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	257	VAL	0	-0.014	-0.010	42.512	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	VAL	0	-0.029	-0.005	46.039	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	LEU	0	0.006	-0.008	48.575	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.009	-0.002	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.011	0.019	55.360	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLY	0	-0.054	-0.019	51.251	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.021	-0.008	50.770	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	264	PHE	0	-0.010	-0.013	41.788	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	PHE	0	0.032	0.015	47.061	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ASN	0	-0.009	-0.026	43.154	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	267	PRO	0	0.074	0.016	39.652	0.004	0.004	0.000	0.000	0.000	0.000
261	A	268	HIS	0	0.019	0.035	40.642	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	GLN	0	0.002	0.030	44.503	0.001	0.001	0.000	0.000	0.000	0.000
263	A	270	VAL	0	-0.002	0.011	44.482	0.004	0.004	0.000	0.000	0.000	0.000
264	A	271	LEU	0	0.005	0.009	41.786	0.003	0.003	0.000	0.000	0.000	0.000
265	A	272	THR	0	0.001	-0.025	45.390	0.004	0.004	0.000	0.000	0.000	0.000
266	A	273	THR	0	0.014	-0.002	48.495	0.006	0.006	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.010	-0.010	45.989	0.004	0.004	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.042	-0.011	47.586	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.017	0.009	49.343	0.004	0.004	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.032	-0.047	52.230	0.004	0.004	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.827	0.880	47.032	0.119	0.119	0.000	0.000	0.000	0.000
272	A	279	PHE	0	0.013	0.012	52.285	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	ARG	1	0.825	0.883	53.764	0.080	0.080	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.837	0.922	54.141	0.094	0.094	0.000	0.000	0.000	0.000
275	A	282	GLY	0	-0.003	0.005	56.304	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	HIS	0	-0.068	-0.023	49.916	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	ARG	1	0.889	0.932	52.310	0.084	0.084	0.000	0.000	0.000	0.000
278	A	285	GLY	0	0.045	0.044	48.872	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.745	0.837	41.489	0.128	0.128	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.010	0.006	44.993	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	288	VAL	0	-0.019	-0.016	38.675	0.000	0.000	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.834	0.912	39.730	0.126	0.126	0.000	0.000	0.000	0.000
283	A	290	ASN	0	0.010	0.001	34.688	0.006	0.006	0.000	0.000	0.000	0.000
284	A	291	PHE	0	0.039	-0.003	35.497	0.008	0.008	0.000	0.000	0.000	0.000
285	A	292	ALA	0	0.005	0.005	36.099	0.007	0.007	0.000	0.000	0.000	0.000
286	A	293	VAL	0	-0.034	-0.008	37.937	0.003	0.003	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.019	-0.045	40.831	0.005	0.005	0.000	0.000	0.000	0.000
288	A	295	TRP	0	-0.013	-0.003	44.358	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	296	LEU	0	-0.011	-0.007	46.494	0.004	0.004	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.015	-0.007	44.198	0.003	0.003	0.000	0.000	0.000	0.000
291	A	298	ASP	-1	-0.823	-0.907	45.328	-0.114	-0.114	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.862	0.934	48.218	0.084	0.084	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.012	-0.008	51.001	0.004	0.004	0.000	0.000	0.000	0.000
294	A	301	GLY	0	0.027	0.015	50.664	0.003	0.003	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.896	-0.930	51.651	-0.078	-0.078	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.835	0.911	53.781	0.075	0.075	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.045	-0.030	55.019	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	GLY	0	-0.011	0.013	55.174	0.002	0.002	0.000	0.000	0.000	0.000
299	A	306	PHE	0	-0.062	-0.028	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.035	0.026	48.654	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	VAL	0	0.016	-0.005	44.335	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.033	-0.004	39.927	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	THR	0	0.047	0.018	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	311	THR	0	-0.008	-0.004	34.848	0.002	0.002	0.000	0.000	0.000	0.000
305	A	312	PRO	0	0.020	0.008	31.262	0.003	0.003	0.000	0.000	0.000	0.000
306	A	313	VAL	0	-0.027	-0.028	30.466	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	GLY	0	0.028	0.013	29.389	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	315	PHE	0	0.001	-0.009	30.072	0.011	0.011	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.890	0.961	26.297	0.300	0.300	0.000	0.000	0.000	0.000
310	A	317	TRP	0	0.038	0.005	29.236	0.008	0.008	0.000	0.000	0.000	0.000
311	A	318	ILE	0	-0.010	0.002	33.007	0.013	0.013	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.769	0.881	30.827	0.250	0.250	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.948	-0.970	32.631	-0.189	-0.189	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.753	-0.861	35.085	-0.133	-0.133	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.019	-0.008	38.149	0.008	0.008	0.000	0.000	0.000	0.000
316	A	323	LEU	0	-0.049	-0.017	34.879	0.007	0.007	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.820	0.905	39.143	0.143	0.143	0.000	0.000	0.000	0.000
318	A	325	GLY	0	-0.021	-0.011	41.477	0.006	0.006	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.879	-0.934	44.205	-0.101	-0.101	0.000	0.000	0.000	0.000
320	A	327	CYS	0	-0.027	0.011	42.857	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	PHE	0	-0.013	-0.004	45.119	0.000	0.000	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.015	-0.008	43.994	0.000	0.000	0.000	0.000	0.000	0.000
323	A	330	GLY	0	0.045	0.018	40.222	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	GLY	0	-0.003	-0.004	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.789	-0.886	33.123	-0.233	-0.233	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.795	-0.881	34.974	-0.197	-0.197	0.000	0.000	0.000	0.000
327	A	334	SER	0	-0.070	-0.069	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.023	0.015	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	336	GLY	0	-0.034	-0.008	36.427	0.002	0.002	0.000	0.000	0.000	0.000
330	A	337	VAL	0	-0.004	-0.013	37.453	0.003	0.003	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.007	0.012	39.279	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	339	TYR	0	0.018	-0.034	40.074	0.009	0.009	0.000	0.000	0.000	0.000
333	A	340	PRO	0	0.052	0.028	41.735	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.815	-0.884	42.802	-0.122	-0.122	0.000	0.000	0.000	0.000
335	A	342	HIS	0	-0.078	-0.042	41.401	0.007	0.007	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.003	-0.012	37.658	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	344	PRO	0	-0.020	0.027	35.567	0.003	0.003	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.746	-0.878	32.715	-0.264	-0.264	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.708	0.852	30.483	0.260	0.260	0.000	0.000	0.000	0.000
340	A	347	ASP	-1	-0.680	-0.845	36.502	-0.168	-0.168	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.057	0.037	38.796	0.009	0.009	0.000	0.000	0.000	0.000
342	A	349	ILE	0	0.001	0.003	40.331	0.009	0.009	0.000	0.000	0.000	0.000
343	A	350	LEU	0	0.020	-0.001	42.600	0.008	0.008	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.004	0.000	42.034	0.007	0.007	0.000	0.000	0.000	0.000
345	A	352	SER	0	-0.033	-0.019	44.059	0.006	0.006	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.013	-0.008	46.446	0.006	0.006	0.000	0.000	0.000	0.000
347	A	354	LEU	0	0.025	0.017	46.516	0.006	0.006	0.000	0.000	0.000	0.000
348	A	355	LEU	0	-0.025	0.001	46.551	0.005	0.005	0.000	0.000	0.000	0.000
349	A	356	LEU	0	0.015	0.018	50.309	0.004	0.004	0.000	0.000	0.000	0.000
350	A	357	GLU	-1	-0.763	-0.844	52.370	-0.091	-0.091	0.000	0.000	0.000	0.000
351	A	358	SER	0	-0.020	-0.013	52.915	0.004	0.004	0.000	0.000	0.000	0.000
352	A	359	VAL	0	-0.028	0.004	54.189	0.004	0.004	0.000	0.000	0.000	0.000
353	A	360	ALA	0	-0.028	-0.004	56.630	0.003	0.003	0.000	0.000	0.000	0.000
354	A	361	ALA	0	-0.029	-0.015	57.851	0.003	0.003	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.078	-0.058	57.661	0.003	0.003	0.000	0.000	0.000	0.000
356	A	363	GLY	0	0.011	0.024	60.274	0.003	0.003	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.807	0.908	59.418	0.074	0.074	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.808	-0.917	56.930	-0.084	-0.084	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.023	-0.008	50.352	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.006	0.007	54.136	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.866	-0.949	55.225	-0.071	-0.071	0.000	0.000	0.000	0.000
362	A	369	GLN	0	-0.052	-0.032	54.825	0.000	0.000	0.000	0.000	0.000	0.000
363	A	370	PHE	0	0.018	0.001	50.004	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	371	LYS	1	0.882	0.932	54.128	0.081	0.081	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.796	-0.867	57.221	-0.071	-0.071	0.000	0.000	0.000	0.000
366	A	373	VAL	0	-0.017	-0.008	51.600	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.771	-0.867	53.822	-0.084	-0.084	0.000	0.000	0.000	0.000
368	A	375	ALA	0	-0.019	0.003	55.800	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	LEU	0	-0.031	-0.021	56.968	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.057	-0.040	52.594	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	GLY	0	-0.043	-0.028	55.798	0.001	0.001	0.000	0.000	0.000	0.000
372	A	379	LEU	0	-0.056	-0.018	51.476	0.001	0.001	0.000	0.000	0.000	0.000
373	A	380	THR	0	0.007	0.005	53.643	0.000	0.000	0.000	0.000	0.000	0.000
374	A	381	HIS	0	-0.062	-0.037	45.216	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.011	0.018	48.263	0.001	0.001	0.000	0.000	0.000	0.000
376	A	383	TYR	0	0.002	-0.029	38.178	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.878	-0.926	40.917	-0.132	-0.132	0.000	0.000	0.000	0.000
378	A	385	ARG	1	0.828	0.908	33.609	0.194	0.194	0.000	0.000	0.000	0.000
379	A	386	LEU	0	0.004	0.013	35.912	0.000	0.000	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.806	-0.874	30.778	-0.212	-0.212	0.000	0.000	0.000	0.000
381	A	403	ARG	1	0.938	0.978	37.184	0.098	0.098	0.000	0.000	0.000	0.000
382	A	404	PRO	0	-0.018	-0.016	43.873	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	405	LEU	0	0.011	0.015	42.145	0.000	0.000	0.000	0.000	0.000	0.000
384	A	406	ALA	0	0.042	0.012	46.646	0.001	0.001	0.000	0.000	0.000	0.000
385	A	407	GLY	0	-0.012	0.000	49.550	0.002	0.002	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.017	0.000	48.597	0.002	0.002	0.000	0.000	0.000	0.000
387	A	409	THR	0	0.005	-0.005	50.234	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	410	PRO	0	-0.044	-0.025	46.749	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	411	LYS	1	0.813	0.871	47.920	0.077	0.077	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.021	0.019	46.276	0.000	0.000	0.000	0.000	0.000	0.000
391	A	413	VAL	0	-0.047	-0.032	39.765	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.839	-0.920	39.134	-0.127	-0.127	0.000	0.000	0.000	0.000
393	A	415	THR	0	-0.001	-0.024	35.085	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.027	0.014	34.557	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	417	ASP	-1	-0.759	-0.876	30.488	-0.237	-0.237	0.000	0.000	0.000	0.000
396	A	418	GLY	0	-0.016	0.005	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	419	VAL	0	-0.013	-0.022	32.529	0.008	0.008	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.844	0.940	35.756	0.136	0.136	0.000	0.000	0.000	0.000
399	A	421	TRP	0	0.014	-0.001	38.870	0.005	0.005	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.037	0.004	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	423	TYR	0	0.002	0.005	44.011	0.003	0.003	0.000	0.000	0.000	0.000
402	A	424	GLU	-1	-0.772	-0.864	48.516	-0.075	-0.075	0.000	0.000	0.000	0.000
403	A	425	GLU	-1	-0.953	-0.972	51.401	-0.073	-0.073	0.000	0.000	0.000	0.000
404	A	426	ALA	0	-0.010	-0.023	47.415	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	427	TRP	0	-0.057	-0.020	39.669	0.001	0.001	0.000	0.000	0.000	0.000
406	A	428	VAL	0	0.023	0.018	39.662	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.088	-0.027	35.027	0.000	0.000	0.000	0.000	0.000	0.000
408	A	430	PHE	0	0.032	0.028	33.955	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	431	ARG	1	0.816	0.880	29.677	0.221	0.221	0.000	0.000	0.000	0.000
410	A	432	ALA	0	0.025	0.015	26.925	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	433	SER	0	-0.027	-0.012	25.599	-0.019	-0.019	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.068	0.035	22.326	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	435	THR	0	-0.062	-0.045	17.456	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	436	GLU	-1	-0.933	-0.951	19.350	-0.392	-0.392	0.000	0.000	0.000	0.000
415	A	437	PRO	0	-0.022	-0.003	22.095	0.009	0.009	0.000	0.000	0.000	0.000
416	A	438	VAL	0	0.000	-0.006	24.475	0.026	0.026	0.000	0.000	0.000	0.000
417	A	439	VAL	0	-0.016	-0.009	27.288	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	440	ARG	1	0.826	0.899	28.909	0.242	0.242	0.000	0.000	0.000	0.000
419	A	441	ILE	0	0.004	-0.003	32.166	0.003	0.003	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.034	-0.017	32.461	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	443	VAL	0	0.027	0.009	38.066	0.005	0.005	0.000	0.000	0.000	0.000
422	A	444	GLU	-1	-0.719	-0.810	41.800	-0.115	-0.115	0.000	0.000	0.000	0.000
423	A	445	ALA	0	-0.023	-0.023	44.829	0.003	0.003	0.000	0.000	0.000	0.000
424	A	446	GLN	0	0.108	0.061	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	447	SER	0	-0.007	-0.023	51.043	0.001	0.001	0.000	0.000	0.000	0.000
426	A	448	PRO	0	0.066	0.010	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	449	GLU	-1	-0.859	-0.905	48.577	-0.083	-0.083	0.000	0.000	0.000	0.000
428	A	450	LEU	0	0.001	0.006	49.284	0.000	0.000	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.012	0.013	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	452	ARG	1	0.866	0.915	44.088	0.098	0.098	0.000	0.000	0.000	0.000
431	A	453	ALA	0	0.012	0.000	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	454	LEU	0	0.001	-0.008	44.400	0.000	0.000	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.009	0.007	39.357	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	456	GLU	-1	-0.792	-0.874	41.151	-0.109	-0.109	0.000	0.000	0.000	0.000
435	A	457	GLU	-1	-0.873	-0.927	42.863	-0.078	-0.078	0.000	0.000	0.000	0.000
436	A	458	ALA	0	-0.018	-0.011	39.671	0.000	0.000	0.000	0.000	0.000	0.000
437	A	459	ARG	1	0.935	0.960	37.334	0.117	0.117	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.831	0.908	37.738	0.078	0.078	0.000	0.000	0.000	0.000
439	A	461	LEU	0	-0.071	-0.040	38.649	0.005	0.005	0.000	0.000	0.000	0.000
440	A	462	VAL	0	-0.081	-0.052	33.310	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	463	GLU	-1	-0.975	-0.961	33.590	-0.116	-0.116	0.000	0.000	0.000	0.000
442	A	464	GLY	0	-0.017	-0.001	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000

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