FMO DATABASE

FMODB ID: MN68Z

Calculation Name: 2CY8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CY8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6VY99

Base Structure: X-ray

Registration Date: 2023-09-20

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	407
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6660091.943289
FMO2-HF: Nuclear repulsion	6506138.927442
FMO2-HF: Total energy	-153953.015846
FMO2-MP2: Total energy	-154403.892655

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-45.803	-37.165	10.763	-9.155	-10.245	0.014

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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	4	LEU	0	0.026	0.007	2.934	1.582	3.150	0.077	-0.670	-0.975	0.001
4	A	5	ASN	0	-0.016	-0.026	1.937	-17.652	-17.034	8.343	-4.032	-4.929	0.049
5	A	6	ASP	-1	-0.732	-0.831	3.597	-9.893	-8.352	0.021	-0.647	-0.914	-0.001
6	A	7	TYR	0	-0.014	-0.030	5.177	0.208	0.355	-0.001	-0.012	-0.134	0.000
7	A	8	LYS	1	0.779	0.884	6.018	-5.712	-5.712	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.962	0.965	3.519	-1.916	-1.548	0.004	-0.142	-0.230	0.001
9	A	10	LYS	1	0.820	0.939	9.579	0.412	0.412	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.017	-0.008	11.423	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.881	-0.952	12.313	1.037	1.037	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.069	0.023	14.665	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.016	-0.020	15.872	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.084	-0.030	12.612	0.026	0.026	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.026	0.017	15.946	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.024	-0.006	19.212	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.003	-0.003	17.633	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.074	-0.032	18.393	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.932	0.977	20.781	-0.313	-0.313	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.012	0.016	22.431	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.926	0.944	16.821	-0.715	-0.715	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.050	-0.017	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.072	-0.036	26.387	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.059	-0.017	25.649	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.023	0.013	25.767	0.023	0.023	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.793	-0.909	20.675	0.570	0.570	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.031	0.047	19.000	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.137	0.016	15.711	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.025	-0.054	18.212	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.029	0.000	19.064	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.814	-0.878	20.643	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.087	0.048	19.309	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.796	1.004	18.374	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.009	-0.006	19.550	0.015	0.015	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.009	-0.060	11.333	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.841	-0.905	10.463	1.034	1.034	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.012	0.015	9.307	0.114	0.114	0.000	0.000	0.000	0.000
38	A	39	HIS	1	0.902	0.896	10.929	-0.979	-0.979	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.015	0.011	13.751	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.013	0.002	15.516	0.079	0.079	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.024	-0.008	17.878	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.008	-0.008	20.947	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.060	-0.043	23.420	0.024	0.024	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.885	-0.901	25.536	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.023	-0.017	25.976	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.059	-0.016	28.044	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.023	0.014	29.064	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.008	0.007	26.788	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.037	0.015	24.122	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.777	0.884	21.041	0.147	0.147	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.033	0.012	21.900	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.726	-0.845	17.060	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.053	-0.035	19.606	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.841	-0.902	16.962	0.320	0.320	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.006	-0.003	19.201	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.094	-0.054	15.194	-0.134	-0.134	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.001	-0.005	18.450	0.038	0.038	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.124	-0.085	15.083	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.003	0.005	19.985	0.041	0.041	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.742	-0.878	21.123	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.002	0.001	21.577	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.032	-0.035	22.863	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.090	0.063	24.629	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.024	-0.017	25.895	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.101	-0.048	25.361	0.011	0.011	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.037	0.012	28.451	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.045	-0.020	31.218	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.015	0.022	29.910	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.041	0.029	32.513	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.046	0.005	34.713	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.018	0.010	31.575	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.029	-0.029	26.703	0.029	0.029	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.008	0.014	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.086	0.035	34.865	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.026	-0.008	37.163	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.881	0.944	39.996	0.061	0.061	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.000	-0.008	38.889	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.033	-0.028	36.765	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.019	0.019	40.860	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.004	0.000	44.320	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.005	0.001	39.775	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.013	0.005	43.506	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.889	-0.929	45.074	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.003	0.012	46.744	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.018	-0.035	42.514	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.085	-0.029	47.233	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.053	-0.039	50.067	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.040	-0.011	50.091	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.070	-0.023	51.052	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.080	0.021	44.997	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.061	-0.041	47.162	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.008	-0.013	49.505	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.023	0.034	52.391	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.004	-0.011	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.017	0.010	52.740	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.061	0.026	54.493	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.003	0.009	49.744	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.837	-0.925	50.249	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.021	0.008	51.297	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.956	0.977	52.461	0.018	0.018	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.035	-0.018	43.804	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.028	0.001	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.931	-0.973	51.347	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.781	0.872	48.318	0.030	0.030	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.016	-0.003	45.845	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.022	-0.022	49.254	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.046	-0.008	52.257	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.007	0.013	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.003	0.001	43.698	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.067	0.046	49.851	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.058	-0.030	50.900	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.066	-0.017	47.609	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.928	0.958	52.279	0.017	0.017	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.806	0.881	54.733	0.013	0.013	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.025	0.007	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.896	0.958	49.831	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.051	0.031	46.648	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.093	-0.076	44.005	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.070	0.047	42.837	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.024	-0.043	37.888	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.047	0.033	37.799	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.029	-0.003	35.932	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.792	-0.874	38.705	0.035	0.035	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.078	-0.037	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.062	0.027	39.422	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.010	0.003	40.427	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.056	-0.027	43.914	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.034	0.029	45.551	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.022	0.009	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.895	0.947	47.216	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.032	0.014	50.250	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.024	0.011	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.856	0.926	46.930	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.039	-0.002	53.239	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.004	-0.010	55.430	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.023	-0.017	54.852	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.024	0.005	57.291	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.778	0.888	54.752	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.980	0.985	51.885	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.034	0.010	49.469	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.036	-0.017	44.456	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.005	0.007	44.388	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.952	0.958	36.585	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.076	0.019	37.512	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.038	-1.019	33.180	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.042	0.046	31.736	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	176	THR	0	0.019	-0.008	43.212	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.064	0.008	41.520	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	178	ALA	0	-0.003	0.019	43.590	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.021	-0.025	46.738	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.065	-0.029	41.757	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	LEU	0	0.024	0.019	44.574	0.002	0.002	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.023	-0.003	38.279	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.028	0.024	41.118	0.000	0.000	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.978	0.974	37.174	0.017	0.017	0.000	0.000	0.000	0.000
156	A	185	PRO	0	0.015	0.024	35.204	0.000	0.000	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.757	-0.882	38.299	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	187	ASP	-1	-0.909	-0.935	40.588	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	188	ILE	0	0.007	-0.009	42.650	0.004	0.004	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.827	-0.900	45.971	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	190	GLY	0	0.040	0.015	45.389	0.004	0.004	0.000	0.000	0.000	0.000
162	A	191	MET	0	-0.090	-0.040	45.656	0.006	0.006	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.831	0.893	47.287	0.037	0.037	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.901	-0.949	49.493	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	194	VAL	0	-0.037	-0.011	46.366	0.004	0.004	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.020	-0.007	48.804	0.003	0.003	0.000	0.000	0.000	0.000
167	A	196	ALA	0	0.016	0.031	52.521	0.001	0.001	0.000	0.000	0.000	0.000
168	A	197	ASN	0	-0.006	0.012	52.273	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	HIS	1	0.801	0.869	49.842	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	199	GLY	0	0.117	0.070	53.616	0.001	0.001	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.049	-0.022	54.568	0.000	0.000	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.901	-0.963	54.611	0.015	0.015	0.000	0.000	0.000	0.000
173	A	202	ILE	0	-0.044	-0.018	49.769	0.003	0.003	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.021	0.000	51.245	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	204	ALA	0	0.013	-0.007	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	PHE	0	-0.017	0.021	43.245	0.002	0.002	0.000	0.000	0.000	0.000
177	A	206	ILE	0	-0.017	-0.008	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.002	0.001	40.694	0.001	0.001	0.000	0.000	0.000	0.000
179	A	208	GLU	-1	-0.819	-0.908	34.195	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	209	PRO	0	0.041	0.019	38.051	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	210	VAL	0	-0.014	0.004	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.043	-0.009	34.036	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	212	SER	0	-0.005	0.005	31.371	0.004	0.004	0.000	0.000	0.000	0.000
184	A	213	HIS	0	-0.063	-0.041	28.396	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	214	PHE	0	0.050	0.014	29.577	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.006	0.023	31.134	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	216	VAL	0	-0.058	-0.013	25.842	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	217	THR	0	0.014	0.023	28.277	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	218	PRO	0	-0.042	-0.024	30.437	0.010	0.010	0.000	0.000	0.000	0.000
190	A	219	VAL	0	0.015	0.017	33.566	0.006	0.006	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.026	-0.037	37.320	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.751	-0.867	40.070	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.057	-0.016	42.671	0.004	0.004	0.000	0.000	0.000	0.000
194	A	223	PHE	0	0.061	0.016	41.036	0.004	0.004	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.003	0.003	40.650	0.006	0.006	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.883	0.939	44.693	0.062	0.062	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.852	-0.921	47.445	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.012	-0.010	47.071	0.003	0.003	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.042	-0.007	48.064	0.004	0.004	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.789	-0.873	50.002	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	230	LEU	0	-0.011	-0.005	49.702	0.003	0.003	0.000	0.000	0.000	0.000
202	A	231	ALA	0	-0.004	-0.013	50.469	0.003	0.003	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.831	0.884	52.524	0.027	0.027	0.000	0.000	0.000	0.000
204	A	233	GLN	0	-0.024	0.000	55.590	0.003	0.003	0.000	0.000	0.000	0.000
205	A	234	TYR	0	0.006	0.003	54.910	0.003	0.003	0.000	0.000	0.000	0.000
206	A	235	GLY	0	-0.017	0.002	56.999	0.003	0.003	0.000	0.000	0.000	0.000
207	A	236	ALA	0	-0.073	-0.010	51.904	0.002	0.002	0.000	0.000	0.000	0.000
208	A	237	LEU	0	-0.036	-0.021	51.487	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	238	PHE	0	0.016	-0.007	45.013	0.001	0.001	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.057	-0.049	44.713	0.000	0.000	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.029	0.020	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.858	-0.963	38.585	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	242	GLU	-1	-0.691	-0.807	39.460	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.070	-0.036	35.648	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.037	-0.027	31.661	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	245	SER	0	0.026	-0.012	35.700	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	246	GLY	0	0.027	0.011	38.146	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	247	PHE	0	0.003	-0.017	39.284	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	ARG	1	0.823	0.909	31.897	0.101	0.101	0.000	0.000	0.000	0.000
220	A	249	VAL	0	-0.001	-0.014	37.163	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	250	GLY	0	0.034	0.013	39.093	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	251	ASN	0	-0.006	-0.004	42.590	0.002	0.002	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.029	-0.016	45.345	0.001	0.001	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.000	0.001	43.166	0.003	0.003	0.000	0.000	0.000	0.000
225	A	254	MET	0	0.013	-0.018	39.858	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	255	GLN	0	-0.071	-0.057	42.969	0.000	0.000	0.000	0.000	0.000	0.000
227	A	256	ALA	0	0.020	0.018	46.290	0.001	0.001	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.049	-0.017	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	258	LEU	0	-0.072	-0.036	42.739	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.949	-0.957	46.362	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	260	VAL	0	0.000	0.004	48.132	0.003	0.003	0.000	0.000	0.000	0.000
232	A	261	GLN	0	0.011	-0.009	49.969	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	262	PRO	0	-0.028	0.008	47.386	0.002	0.002	0.000	0.000	0.000	0.000
234	A	263	ASP	-1	-0.745	-0.855	50.107	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.054	-0.037	48.562	0.003	0.003	0.000	0.000	0.000	0.000
236	A	265	THR	0	0.074	0.056	44.805	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	266	CYS	0	-0.110	-0.043	41.977	0.005	0.005	0.000	0.000	0.000	0.000
238	A	267	LEU	0	0.053	0.029	41.359	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.045	-0.005	38.175	0.008	0.008	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.915	0.965	31.962	0.016	0.016	0.000	0.000	0.000	0.000
241	A	270	ALA	0	0.072	0.051	36.669	0.002	0.002	0.000	0.000	0.000	0.000
242	A	271	SER	0	0.000	0.010	38.105	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	272	ALA	0	-0.001	-0.019	39.778	0.003	0.003	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.035	0.015	39.981	0.004	0.004	0.000	0.000	0.000	0.000
245	A	274	GLY	0	-0.028	0.002	35.912	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.058	-0.011	35.666	0.007	0.007	0.000	0.000	0.000	0.000
247	A	276	PRO	0	-0.004	-0.011	36.895	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	277	GLY	0	0.052	0.019	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	278	GLY	0	-0.071	-0.035	40.190	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	279	ILE	0	0.004	0.010	42.392	0.002	0.002	0.000	0.000	0.000	0.000
251	A	280	LEU	0	-0.022	-0.001	44.936	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.063	0.005	47.336	0.001	0.001	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.068	0.024	49.797	0.000	0.000	0.000	0.000	0.000	0.000
254	A	283	ARG	1	0.829	0.891	52.298	0.011	0.011	0.000	0.000	0.000	0.000
255	A	284	GLU	-1	-0.813	-0.898	55.869	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.853	-0.924	58.756	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	286	VAL	0	0.010	0.008	53.453	0.002	0.002	0.000	0.000	0.000	0.000
258	A	287	MET	0	0.006	0.029	51.704	0.003	0.003	0.000	0.000	0.000	0.000
259	A	288	GLY	0	-0.065	-0.049	55.569	0.002	0.002	0.000	0.000	0.000	0.000
260	A	289	VAL	0	-0.038	-0.011	55.106	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	LEU	0	0.025	0.026	51.691	0.003	0.003	0.000	0.000	0.000	0.000
262	A	291	SER	0	-0.044	-0.032	56.223	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.934	0.981	57.949	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	293	GLY	0	0.005	0.020	60.059	0.002	0.002	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.012	0.003	57.805	0.002	0.002	0.000	0.000	0.000	0.000
266	A	304	PHE	0	-0.002	0.000	45.479	0.002	0.002	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.059	-0.067	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.047	0.033	48.392	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	307	ASN	0	0.025	0.022	44.968	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	308	PRO	0	0.060	0.004	46.821	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	309	ILE	0	0.036	0.029	42.897	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	310	THR	0	-0.018	-0.014	41.631	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	311	ALA	0	-0.019	-0.002	43.489	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.035	-0.019	45.956	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	313	ALA	0	0.022	0.018	40.873	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	314	ALA	0	0.014	0.009	42.818	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	315	ILE	0	-0.017	-0.001	43.780	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.004	0.008	43.887	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.016	0.001	40.498	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.027	-0.024	42.284	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	319	ASP	-1	-0.794	-0.872	44.534	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	320	THR	0	-0.013	0.001	41.583	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	321	ILE	0	-0.053	-0.043	39.460	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	322	LEU	0	-0.068	-0.037	42.598	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	323	GLU	-1	-0.884	-0.919	46.161	-0.061	-0.061	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.908	-0.955	42.042	-0.083	-0.083	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.939	-0.962	42.427	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	326	VAL	0	0.000	0.002	37.711	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	327	CYS	0	-0.036	-0.027	38.607	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	328	ALA	0	0.023	0.030	38.770	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.905	0.950	34.915	0.144	0.144	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.032	-0.023	33.953	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	331	ASN	0	-0.075	-0.052	34.059	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	332	ASP	-1	-0.861	-0.906	35.359	-0.173	-0.173	0.000	0.000	0.000	0.000
295	A	333	LEU	0	0.012	-0.002	31.320	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	334	GLY	0	-0.014	0.000	30.455	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	335	GLN	0	-0.024	-0.033	30.691	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	336	PHE	0	0.016	0.012	29.554	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	337	ALA	0	-0.007	-0.021	26.549	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.806	0.897	26.614	0.160	0.160	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.870	-0.919	27.681	-0.225	-0.225	0.000	0.000	0.000	0.000
302	A	340	ALA	0	-0.014	-0.001	26.436	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	341	MET	0	-0.003	-0.001	19.713	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	342	ASN	0	0.011	0.003	23.682	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.001	-0.002	25.836	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.041	-0.018	19.084	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.002	-0.018	18.699	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.003	0.018	22.266	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	347	ARG	1	0.915	0.963	21.463	0.521	0.521	0.000	0.000	0.000	0.000
310	A	348	LYS	1	0.751	0.859	15.665	0.943	0.943	0.000	0.000	0.000	0.000
311	A	349	GLY	0	-0.003	0.015	20.152	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	350	LEU	0	-0.063	-0.034	16.720	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	351	ASN	0	-0.001	-0.013	20.917	0.035	0.035	0.000	0.000	0.000	0.000
314	A	352	TRP	0	-0.008	-0.012	15.266	0.002	0.002	0.000	0.000	0.000	0.000
315	A	353	LEU	0	-0.010	0.014	22.208	0.001	0.001	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.055	0.034	24.179	0.000	0.000	0.000	0.000	0.000	0.000
317	A	355	TYR	0	-0.071	-0.054	25.093	0.011	0.011	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.020	-0.008	28.240	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.815	0.859	30.927	0.096	0.096	0.000	0.000	0.000	0.000
320	A	358	PHE	0	0.049	0.031	33.100	0.001	0.001	0.000	0.000	0.000	0.000
321	A	359	SER	0	0.097	0.076	32.702	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	360	GLY	0	0.011	-0.007	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	361	PHE	0	-0.047	-0.010	22.406	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	362	HIS	1	0.809	0.877	24.249	0.148	0.148	0.000	0.000	0.000	0.000
325	A	363	LEU	0	0.002	0.021	19.106	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	364	MET	0	-0.020	-0.010	22.265	0.026	0.026	0.000	0.000	0.000	0.000
327	A	365	PRO	0	-0.022	-0.023	18.284	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	366	GLY	0	0.012	0.014	20.662	0.037	0.037	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.032	-0.011	23.060	0.028	0.028	0.000	0.000	0.000	0.000
330	A	368	PRO	0	0.052	0.036	25.096	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.048	0.024	24.925	0.025	0.025	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.048	-0.023	27.084	0.005	0.005	0.000	0.000	0.000	0.000
333	A	371	THR	0	-0.035	-0.030	29.169	0.021	0.021	0.000	0.000	0.000	0.000
334	A	372	THR	0	-0.007	-0.007	31.674	0.000	0.000	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.854	-0.913	34.686	-0.103	-0.103	0.000	0.000	0.000	0.000
336	A	374	THR	0	0.007	-0.012	30.927	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	375	GLY	0	0.017	0.013	32.697	0.006	0.006	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.025	0.013	30.590	0.008	0.008	0.000	0.000	0.000	0.000
339	A	377	ILE	0	-0.045	-0.035	27.523	0.005	0.005	0.000	0.000	0.000	0.000
340	A	378	THR	0	-0.040	-0.010	30.240	0.010	0.010	0.000	0.000	0.000	0.000
341	A	379	ARG	1	0.843	0.902	33.266	0.094	0.094	0.000	0.000	0.000	0.000
342	A	380	ALA	0	-0.089	-0.045	29.762	0.008	0.008	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-0.790	-0.875	30.328	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.049	-0.015	24.685	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	383	ALA	0	0.006	0.008	22.955	0.017	0.017	0.000	0.000	0.000	0.000
346	A	384	ARG	1	0.952	0.972	21.214	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	385	PRO	0	0.051	0.019	17.653	0.004	0.004	0.000	0.000	0.000	0.000
348	A	386	ASP	-1	-0.755	-0.879	12.812	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	387	VAL	0	-0.049	-0.035	14.335	-0.060	-0.060	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.882	0.926	8.188	-1.128	-1.128	0.000	0.000	0.000	0.000
351	A	389	MET	0	0.058	0.069	9.907	-0.121	-0.121	0.000	0.000	0.000	0.000
352	A	390	ILE	0	-0.048	-0.035	11.319	-0.119	-0.119	0.000	0.000	0.000	0.000
353	A	391	ALA	0	0.009	0.003	10.499	-0.040	-0.040	0.000	0.000	0.000	0.000
354	A	392	ALA	0	0.035	0.012	7.144	0.012	0.012	0.000	0.000	0.000	0.000
355	A	393	MET	0	0.019	0.008	8.530	-0.329	-0.329	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.818	0.910	11.531	0.164	0.164	0.000	0.000	0.000	0.000
357	A	395	MET	0	-0.069	-0.015	6.623	0.287	0.287	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.022	0.002	8.358	-0.136	-0.136	0.000	0.000	0.000	0.000
359	A	397	LEU	0	0.013	0.007	9.609	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	398	ILE	0	0.021	0.023	12.600	0.041	0.041	0.000	0.000	0.000	0.000
361	A	399	LEU	0	-0.068	-0.028	6.678	0.050	0.050	0.000	0.000	0.000	0.000
362	A	400	GLU	-1	-0.940	-0.970	10.679	-1.751	-1.751	0.000	0.000	0.000	0.000
363	A	401	GLY	0	-0.047	-0.007	13.350	0.119	0.119	0.000	0.000	0.000	0.000
364	A	402	VAL	0	-0.006	0.004	15.935	0.093	0.093	0.000	0.000	0.000	0.000
365	A	403	ASP	-1	-0.774	-0.881	16.405	-0.214	-0.214	0.000	0.000	0.000	0.000
366	A	404	ILE	0	0.026	0.021	17.601	0.017	0.017	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.063	0.024	19.288	0.036	0.036	0.000	0.000	0.000	0.000
368	A	406	GLY	0	-0.010	-0.121	20.271	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	407	ARG	1	0.865	0.890	16.921	0.074	0.074	0.000	0.000	0.000	0.000
370	A	408	GLY	0	0.064	0.045	18.926	-0.038	-0.038	0.000	0.000	0.000	0.000
371	A	409	SER	0	-0.083	-0.037	19.729	0.017	0.017	0.000	0.000	0.000	0.000
372	A	410	VAL	0	0.031	0.033	22.509	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	411	PHE	0	-0.046	-0.023	24.764	0.018	0.018	0.000	0.000	0.000	0.000
374	A	412	LEU	0	-0.028	-0.007	27.650	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	413	SER	0	-0.026	-0.032	29.846	0.023	0.023	0.000	0.000	0.000	0.000
376	A	414	ALA	0	0.054	0.017	32.277	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.074	-0.039	32.365	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	416	HIS	0	0.026	0.045	26.231	0.006	0.006	0.000	0.000	0.000	0.000
379	A	417	GLU	-1	-0.832	-0.915	30.008	-0.156	-0.156	0.000	0.000	0.000	0.000
380	A	418	ARG	1	0.876	0.916	29.466	0.182	0.182	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.850	-0.911	27.261	-0.285	-0.285	0.000	0.000	0.000	0.000
382	A	420	HIS	0	0.012	0.001	25.594	-0.024	-0.024	0.000	0.000	0.000	0.000
383	A	421	VAL	0	-0.023	-0.007	24.334	-0.035	-0.035	0.000	0.000	0.000	0.000
384	A	422	GLU	-1	-0.883	-0.963	24.111	-0.343	-0.343	0.000	0.000	0.000	0.000
385	A	423	HIS	0	0.037	0.026	18.455	-0.053	-0.053	0.000	0.000	0.000	0.000
386	A	424	LEU	0	-0.010	0.010	19.285	-0.068	-0.068	0.000	0.000	0.000	0.000
387	A	425	VAL	0	0.014	-0.007	19.344	-0.070	-0.070	0.000	0.000	0.000	0.000
388	A	426	THR	0	-0.037	-0.027	18.710	-0.057	-0.057	0.000	0.000	0.000	0.000
389	A	427	THR	0	-0.003	0.007	14.934	-0.117	-0.117	0.000	0.000	0.000	0.000
390	A	428	PHE	0	-0.002	-0.039	14.696	-0.148	-0.148	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.844	-0.899	15.290	-0.848	-0.848	0.000	0.000	0.000	0.000
392	A	430	ARG	1	0.978	0.998	8.251	2.371	2.371	0.000	0.000	0.000	0.000
393	A	431	VAL	0	-0.015	-0.016	10.711	-0.289	-0.289	0.000	0.000	0.000	0.000
394	A	432	LEU	0	0.006	0.006	10.756	-0.144	-0.144	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.865	-0.918	11.660	-1.255	-1.255	0.000	0.000	0.000	0.000
396	A	434	ARG	1	0.809	0.906	3.285	6.968	7.281	0.015	-0.070	-0.258	0.000
397	A	435	LEU	0	-0.020	-0.025	7.024	-0.369	-0.369	0.000	0.000	0.000	0.000
398	A	436	ALA	0	0.001	0.008	9.251	0.136	0.136	0.000	0.000	0.000	0.000
399	A	437	ASP	-1	-0.867	-0.920	6.506	-2.791	-2.791	0.000	0.000	0.000	0.000
400	A	438	GLU	-1	-0.914	-0.965	2.461	-15.029	-10.946	2.304	-3.582	-2.805	-0.036
401	A	439	ASN	0	-0.080	-0.055	7.013	0.639	0.639	0.000	0.000	0.000	0.000
402	A	440	LEU	0	-0.036	-0.016	6.747	0.303	0.303	0.000	0.000	0.000	0.000
403	A	441	LEU	0	-0.017	0.004	11.074	0.132	0.132	0.000	0.000	0.000	0.000
404	A	442	SER	0	-0.026	-0.013	14.428	0.053	0.053	0.000	0.000	0.000	0.000
405	A	443	TRP	0	0.028	-0.011	14.493	0.023	0.023	0.000	0.000	0.000	0.000
406	A	444	GLN	0	-0.013	0.002	20.400	0.036	0.036	0.000	0.000	0.000	0.000
407	A	445	GLY	0	0.011	0.021	23.329	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)