FMO DATABASE

FMODB ID: 98N72

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	OptH
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	-6655490.324098
FMO2-HF: Nuclear repulsion	6501541.957639
FMO2-HF: Total energy	-153948.366459
FMO2-MP2: Total energy	-154399.576309

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.
-31.905	-20.967	7.798	-8.675	-10.062	0.012

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 : 0.011 / q_NPA : 0.008

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	0.016	-0.003	2.806	-1.212	1.994	0.409	-1.749	-1.866	0.011
4	A	5	ASN	0	-0.040	-0.036	1.995	-13.154	-11.921	6.699	-3.245	-4.688	0.028
5	A	6	ASP	-1	-0.783	-0.876	3.199	-7.205	-5.520	0.041	-0.666	-1.060	-0.001
6	A	7	TYR	0	-0.019	-0.023	4.835	-0.169	0.011	-0.001	-0.019	-0.160	0.000
7	A	8	LYS	1	0.851	0.916	6.060	-1.029	-1.029	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.964	0.973	2.976	-1.515	-1.186	0.020	-0.103	-0.246	0.000
9	A	10	LYS	1	0.854	0.958	9.123	0.096	0.096	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.013	-0.002	11.062	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.895	-0.958	12.316	0.406	0.406	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.087	0.035	14.373	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.010	-0.020	15.361	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.090	-0.027	12.024	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.007	0.010	15.353	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.025	-0.002	18.662	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.015	-0.002	16.943	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.094	-0.041	17.921	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.953	0.981	20.013	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.006	0.015	21.667	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.993	0.979	16.454	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.032	0.000	22.430	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.089	-0.052	25.517	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.052	-0.011	24.815	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.013	0.012	24.863	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.871	-0.948	20.294	0.067	0.067	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.002	0.014	18.569	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.009	-0.027	14.519	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.054	-0.050	17.515	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.036	-0.001	18.081	0.015	0.015	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.792	-0.864	20.082	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.066	0.038	19.394	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.785	1.013	18.700	0.067	0.067	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.006	-0.016	19.696	0.010	0.010	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.053	-0.032	11.710	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.919	-0.902	10.802	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.021	0.023	9.004	0.030	0.030	0.000	0.000	0.000	0.000
38	A	39	HIS	1	0.849	0.877	10.306	-0.360	-0.360	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.022	0.012	13.316	0.006	0.006	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.013	0.003	14.647	0.032	0.032	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.049	-0.017	17.302	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.011	-0.003	20.435	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.077	-0.043	22.740	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.877	-0.906	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.025	-0.017	25.779	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.059	-0.012	27.913	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.005	0.001	29.119	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.009	0.005	27.184	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.033	0.016	24.052	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.779	0.886	20.639	0.076	0.076	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.023	0.009	21.758	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.734	-0.869	16.816	0.021	0.021	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.063	-0.043	18.970	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.852	-0.912	16.640	0.147	0.147	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.012	-0.002	18.820	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.101	-0.051	14.889	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.009	0.001	18.365	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.117	-0.064	15.108	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.006	0.003	20.076	0.015	0.015	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.746	-0.889	21.123	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.001	0.003	21.772	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.024	-0.023	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.101	0.065	24.715	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.016	-0.020	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.100	-0.039	25.674	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.040	0.010	28.718	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.041	-0.019	31.514	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.011	0.024	29.652	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.051	0.037	32.671	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.046	0.001	34.936	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.024	0.014	31.575	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.037	-0.031	26.426	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.021	0.016	31.683	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.081	0.036	34.744	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.014	-0.014	37.163	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.964	1.004	39.994	0.029	0.029	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.000	-0.008	39.116	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.029	-0.021	36.770	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.023	0.024	40.648	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.001	-0.008	44.205	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.008	0.003	39.588	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.007	0.009	43.325	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.907	-0.960	44.655	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.012	0.005	46.446	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.023	-0.021	42.113	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.086	-0.036	46.698	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.022	-0.015	49.463	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.035	-0.007	49.493	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.053	-0.013	50.470	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.081	0.018	43.870	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.070	-0.045	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.001	-0.007	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.036	0.052	52.157	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.037	-0.044	55.192	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.022	0.013	52.559	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.060	0.031	54.349	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.003	0.007	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.799	-0.912	50.166	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.000	-0.003	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.963	0.973	52.521	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.036	-0.015	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.036	0.006	49.865	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.946	-0.980	51.484	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.797	0.886	48.453	0.021	0.021	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.018	-0.001	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.017	-0.016	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.042	-0.009	52.577	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.008	0.016	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.006	0.002	44.141	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.079	0.050	50.111	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.069	-0.031	50.957	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.074	-0.018	47.932	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.949	0.976	52.556	0.020	0.020	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.889	0.939	55.024	0.017	0.017	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.016	0.003	49.980	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.888	0.956	49.890	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.036	0.028	46.848	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.077	-0.067	44.080	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.085	0.049	42.792	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.007	-0.009	37.923	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.058	0.034	38.041	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.040	0.006	36.649	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.875	-0.941	38.937	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.054	-0.021	41.860	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.059	0.029	39.840	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.002	-0.002	40.494	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.050	-0.023	44.219	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.029	0.026	45.883	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.028	0.013	43.438	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.887	0.943	47.711	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.044	0.017	50.542	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.025	0.014	50.421	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.895	0.942	47.341	0.018	0.018	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.040	-0.008	53.504	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.007	-0.006	55.711	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.032	0.002	55.041	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.017	0.004	57.531	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.787	0.896	54.911	0.019	0.019	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.968	0.970	52.238	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.060	-0.003	49.847	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.027	-0.013	44.762	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.014	0.011	44.523	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.955	0.957	37.022	0.032	0.032	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.094	0.028	37.477	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.055	-1.021	32.575	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.019	0.031	31.916	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	176	THR	0	0.025	-0.002	43.408	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.043	-0.003	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	178	ALA	0	0.010	0.027	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	ASN	0	0.016	-0.014	46.971	0.000	0.000	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.097	-0.040	42.083	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	LEU	0	0.026	0.021	44.763	0.000	0.000	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.027	-0.004	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.033	0.025	41.280	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.960	0.970	37.494	0.044	0.044	0.000	0.000	0.000	0.000
156	A	185	PRO	0	0.032	0.036	35.420	0.002	0.002	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.754	-0.898	38.557	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	187	ASP	-1	-0.898	-0.933	40.673	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	188	ILE	0	0.014	-0.010	42.726	0.002	0.002	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.886	-0.945	46.052	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	190	GLY	0	0.039	0.018	45.471	0.002	0.002	0.000	0.000	0.000	0.000
162	A	191	MET	0	-0.084	-0.023	45.848	0.002	0.002	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.919	0.958	47.400	0.034	0.034	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.904	-0.942	49.457	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	194	VAL	0	-0.060	-0.026	46.499	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.014	-0.003	48.849	0.002	0.002	0.000	0.000	0.000	0.000
167	A	196	ALA	0	0.022	0.033	52.662	0.001	0.001	0.000	0.000	0.000	0.000
168	A	197	ASN	0	-0.023	-0.002	52.441	0.001	0.001	0.000	0.000	0.000	0.000
169	A	198	HIS	1	0.838	0.891	50.309	0.022	0.022	0.000	0.000	0.000	0.000
170	A	199	GLY	0	0.111	0.066	53.784	0.000	0.000	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.080	-0.038	54.732	0.000	0.000	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.873	-0.950	54.476	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	202	ILE	0	-0.045	-0.024	49.953	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.046	-0.006	51.211	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	ALA	0	0.024	-0.011	48.501	0.000	0.000	0.000	0.000	0.000	0.000
176	A	205	PHE	0	-0.011	0.021	43.410	0.000	0.000	0.000	0.000	0.000	0.000
177	A	206	ILE	0	-0.020	-0.007	41.988	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.002	0.006	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	208	GLU	-1	-0.816	-0.922	34.489	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	209	PRO	0	0.034	0.015	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	210	VAL	0	-0.020	0.011	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.045	-0.011	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	212	SER	0	0.000	0.012	31.401	0.002	0.002	0.000	0.000	0.000	0.000
184	A	213	HIS	0	-0.049	-0.034	28.598	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	214	PHE	0	0.051	0.019	29.792	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.002	0.011	31.320	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	216	VAL	0	-0.065	-0.014	26.113	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	217	THR	0	0.005	0.021	28.435	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	218	PRO	0	-0.025	-0.008	30.603	0.006	0.006	0.000	0.000	0.000	0.000
190	A	219	VAL	0	0.013	0.013	33.682	0.002	0.002	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.042	-0.030	37.442	0.000	0.000	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.762	-0.904	40.175	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.105	-0.032	42.797	0.003	0.003	0.000	0.000	0.000	0.000
194	A	223	PHE	0	0.098	0.032	41.825	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.006	0.003	40.899	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.897	0.958	44.844	0.042	0.042	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.889	-0.951	47.572	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.000	-0.028	47.228	0.002	0.002	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.032	-0.004	48.215	0.002	0.002	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.871	-0.937	50.175	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	230	LEU	0	-0.020	-0.015	49.770	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	ALA	0	0.003	-0.007	50.756	0.001	0.001	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.890	0.947	52.703	0.025	0.025	0.000	0.000	0.000	0.000
204	A	233	GLN	0	-0.023	-0.008	55.774	0.001	0.001	0.000	0.000	0.000	0.000
205	A	234	TYR	0	0.016	0.012	55.093	0.001	0.001	0.000	0.000	0.000	0.000
206	A	235	GLY	0	-0.031	-0.009	57.170	0.001	0.001	0.000	0.000	0.000	0.000
207	A	236	ALA	0	-0.063	-0.010	52.145	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	LEU	0	-0.027	-0.016	51.664	0.000	0.000	0.000	0.000	0.000	0.000
209	A	238	PHE	0	0.002	-0.011	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.064	-0.057	45.111	0.001	0.001	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.031	0.024	42.833	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.876	-0.965	38.421	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	242	GLU	-1	-0.693	-0.837	39.706	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.083	-0.041	36.044	0.000	0.000	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.039	-0.024	31.979	0.000	0.000	0.000	0.000	0.000	0.000
216	A	245	SER	0	0.009	-0.016	35.969	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	246	GLY	0	0.029	0.012	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	PHE	0	-0.012	-0.024	39.561	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	ARG	1	0.826	0.899	32.308	0.060	0.060	0.000	0.000	0.000	0.000
220	A	249	VAL	0	-0.012	-0.024	37.474	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	GLY	0	0.018	0.002	39.307	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	251	ASN	0	0.010	0.003	42.809	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.045	-0.024	45.586	0.001	0.001	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.000	-0.006	43.404	0.001	0.001	0.000	0.000	0.000	0.000
225	A	254	MET	0	0.009	-0.006	40.360	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	255	GLN	0	-0.052	-0.053	43.176	0.001	0.001	0.000	0.000	0.000	0.000
227	A	256	ALA	0	0.020	0.017	46.499	0.001	0.001	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.043	-0.011	42.181	0.000	0.000	0.000	0.000	0.000	0.000
229	A	258	LEU	0	-0.089	-0.047	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.952	-0.974	46.525	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	260	VAL	0	0.027	0.023	48.151	0.001	0.001	0.000	0.000	0.000	0.000
232	A	261	GLN	0	0.001	-0.016	50.173	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	262	PRO	0	-0.053	0.000	47.721	0.001	0.001	0.000	0.000	0.000	0.000
234	A	263	ASP	-1	-0.815	-0.907	50.333	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.050	-0.041	48.821	0.001	0.001	0.000	0.000	0.000	0.000
236	A	265	THR	0	0.079	0.060	45.117	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	266	CYS	0	-0.097	-0.040	42.172	0.002	0.002	0.000	0.000	0.000	0.000
238	A	267	LEU	0	0.048	0.021	41.635	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.040	-0.002	38.435	0.003	0.003	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.932	0.969	32.212	0.037	0.037	0.000	0.000	0.000	0.000
241	A	270	ALA	0	0.075	0.054	37.003	0.002	0.002	0.000	0.000	0.000	0.000
242	A	271	SER	0	0.003	0.009	38.312	0.001	0.001	0.000	0.000	0.000	0.000
243	A	272	ALA	0	-0.006	-0.022	39.789	0.002	0.002	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.030	0.015	40.016	0.002	0.002	0.000	0.000	0.000	0.000
245	A	274	GLY	0	-0.028	0.003	35.922	0.000	0.000	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.047	-0.016	35.569	0.001	0.001	0.000	0.000	0.000	0.000
247	A	276	PRO	0	-0.002	-0.004	36.742	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	277	GLY	0	0.047	0.018	38.352	0.001	0.001	0.000	0.000	0.000	0.000
249	A	278	GLY	0	-0.070	-0.039	40.262	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	279	ILE	0	0.011	0.013	42.520	0.002	0.002	0.000	0.000	0.000	0.000
251	A	280	LEU	0	0.005	0.008	45.234	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.053	0.004	47.644	0.001	0.001	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.063	0.032	50.081	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	283	ARG	1	0.973	0.999	52.576	0.020	0.020	0.000	0.000	0.000	0.000
255	A	284	GLU	-1	-0.884	-0.960	56.138	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.944	-0.961	59.043	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	286	VAL	0	-0.011	-0.007	53.663	0.001	0.001	0.000	0.000	0.000	0.000
258	A	287	MET	0	0.030	0.023	51.807	0.000	0.000	0.000	0.000	0.000	0.000
259	A	288	GLY	0	-0.066	-0.043	55.868	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	VAL	0	-0.038	-0.011	55.447	0.001	0.001	0.000	0.000	0.000	0.000
261	A	290	LEU	0	0.037	0.028	52.225	0.001	0.001	0.000	0.000	0.000	0.000
262	A	291	SER	0	-0.061	-0.036	56.456	0.000	0.000	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.940	0.979	58.079	0.012	0.012	0.000	0.000	0.000	0.000
264	A	293	GLY	0	0.026	0.029	60.208	0.000	0.000	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.032	-0.012	58.167	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	PHE	0	-0.061	-0.049	45.329	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.003	-0.012	50.849	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.062	0.047	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	307	ASN	0	-0.002	0.005	44.938	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	PRO	0	0.047	0.002	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	309	ILE	0	0.059	0.036	42.381	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	310	THR	0	-0.031	-0.021	41.648	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	311	ALA	0	-0.030	0.000	43.303	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.019	-0.021	45.637	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	313	ALA	0	0.008	0.019	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	314	ALA	0	0.018	0.009	42.750	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	315	ILE	0	-0.023	0.001	43.773	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.005	0.004	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.017	0.002	40.559	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.021	-0.033	42.325	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	319	ASP	-1	-0.792	-0.884	44.695	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	320	THR	0	-0.015	0.000	41.392	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	ILE	0	-0.059	-0.047	39.846	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	322	LEU	0	-0.069	-0.037	42.678	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	323	GLU	-1	-0.960	-0.980	46.244	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.909	-0.948	42.032	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.966	-0.978	42.455	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	326	VAL	0	-0.003	0.004	37.781	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	327	CYS	0	-0.018	-0.015	38.629	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	328	ALA	0	0.017	0.028	38.787	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.950	0.976	35.036	0.060	0.060	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.059	-0.037	34.044	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	331	ASN	0	-0.035	-0.030	34.077	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	332	ASP	-1	-0.908	-0.939	35.375	-0.067	-0.067	0.000	0.000	0.000	0.000
295	A	333	LEU	0	-0.042	-0.035	30.872	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	334	GLY	0	-0.024	0.000	30.471	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	335	GLN	0	-0.032	-0.012	30.705	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	336	PHE	0	0.021	0.009	29.202	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	337	ALA	0	-0.007	-0.019	26.533	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.802	0.891	26.631	0.082	0.082	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.877	-0.936	27.692	-0.101	-0.101	0.000	0.000	0.000	0.000
302	A	340	ALA	0	-0.015	-0.004	26.416	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	341	MET	0	-0.013	-0.005	19.907	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	342	ASN	0	0.043	0.014	23.693	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	343	HIS	0	-0.009	-0.006	25.844	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.052	-0.017	19.007	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.004	-0.015	18.933	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.010	0.017	22.272	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	347	ARG	1	0.962	0.991	22.803	0.189	0.189	0.000	0.000	0.000	0.000
310	A	348	LYS	1	0.753	0.853	15.689	0.381	0.381	0.000	0.000	0.000	0.000
311	A	349	GLY	0	-0.001	0.017	20.157	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	350	LEU	0	-0.046	-0.026	16.815	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	351	ASN	0	0.005	-0.014	20.911	0.021	0.021	0.000	0.000	0.000	0.000
314	A	352	TRP	0	-0.005	0.000	15.324	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	353	LEU	0	0.006	0.025	22.196	0.005	0.005	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.038	0.024	24.224	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	355	TYR	0	-0.082	-0.077	25.307	0.008	0.008	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.021	-0.002	28.345	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.869	0.900	31.042	0.062	0.062	0.000	0.000	0.000	0.000
320	A	358	PHE	0	0.031	0.036	33.263	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	359	SER	0	0.082	0.075	32.861	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	360	GLY	0	0.030	0.001	29.181	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	361	PHE	0	-0.044	-0.013	22.498	0.001	0.001	0.000	0.000	0.000	0.000
324	A	362	HIS	1	0.819	0.880	24.395	0.099	0.099	0.000	0.000	0.000	0.000
325	A	363	LEU	0	-0.002	0.012	19.309	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	364	MET	0	-0.011	-0.001	22.347	0.002	0.002	0.000	0.000	0.000	0.000
327	A	365	PRO	0	-0.021	-0.025	18.355	0.001	0.001	0.000	0.000	0.000	0.000
328	A	366	GLY	0	0.012	0.015	20.629	0.012	0.012	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.033	-0.015	22.972	0.015	0.015	0.000	0.000	0.000	0.000
330	A	368	PRO	0	0.045	0.039	25.071	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.047	0.014	24.848	0.010	0.010	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.067	-0.030	27.080	0.004	0.004	0.000	0.000	0.000	0.000
333	A	371	THR	0	-0.017	-0.014	29.251	0.009	0.009	0.000	0.000	0.000	0.000
334	A	372	THR	0	0.004	-0.001	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.875	-0.927	34.678	-0.067	-0.067	0.000	0.000	0.000	0.000
336	A	374	THR	0	-0.013	-0.024	30.989	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	375	GLY	0	0.052	0.035	32.729	0.000	0.000	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.009	0.004	30.236	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ILE	0	-0.033	-0.026	27.886	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	378	THR	0	-0.014	-0.008	30.278	0.002	0.002	0.000	0.000	0.000	0.000
341	A	379	ARG	1	0.846	0.915	33.334	0.070	0.070	0.000	0.000	0.000	0.000
342	A	380	ALA	0	-0.084	-0.041	29.788	0.002	0.002	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-0.813	-0.892	30.340	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.055	-0.020	24.464	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	383	ALA	0	0.003	0.009	22.852	0.003	0.003	0.000	0.000	0.000	0.000
346	A	384	ARG	1	0.966	0.971	21.307	0.090	0.090	0.000	0.000	0.000	0.000
347	A	385	PRO	0	0.025	0.005	17.813	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	386	ASP	-1	-0.827	-0.930	12.956	-0.276	-0.276	0.000	0.000	0.000	0.000
349	A	387	VAL	0	-0.004	-0.011	14.239	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.985	0.990	6.182	0.530	0.530	0.000	0.000	0.000	0.000
351	A	389	MET	0	0.059	0.065	10.010	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	390	ILE	0	-0.046	-0.022	11.406	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	391	ALA	0	0.009	-0.001	10.734	0.008	0.008	0.000	0.000	0.000	0.000
354	A	392	ALA	0	0.020	0.009	7.256	0.058	0.058	0.000	0.000	0.000	0.000
355	A	393	MET	0	0.018	0.009	8.714	-0.098	-0.098	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.809	0.905	11.677	0.134	0.134	0.000	0.000	0.000	0.000
357	A	395	MET	0	-0.063	-0.017	7.136	0.198	0.198	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.028	0.003	8.372	-0.042	-0.042	0.000	0.000	0.000	0.000
359	A	397	LEU	0	0.008	0.006	9.630	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	398	ILE	0	0.030	0.026	12.456	0.022	0.022	0.000	0.000	0.000	0.000
361	A	399	LEU	0	-0.068	-0.026	6.983	0.013	0.013	0.000	0.000	0.000	0.000
362	A	400	GLU	-1	-0.951	-0.975	11.087	-0.677	-0.677	0.000	0.000	0.000	0.000
363	A	401	GLY	0	-0.045	-0.008	13.705	0.054	0.054	0.000	0.000	0.000	0.000
364	A	402	VAL	0	-0.002	0.008	16.046	0.038	0.038	0.000	0.000	0.000	0.000
365	A	403	ASP	-1	-0.775	-0.886	16.405	-0.115	-0.115	0.000	0.000	0.000	0.000
366	A	404	ILE	0	0.003	0.012	17.429	0.005	0.005	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.065	0.023	19.586	0.012	0.012	0.000	0.000	0.000	0.000
368	A	406	GLY	0	-0.021	-0.127	20.514	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	407	ARG	1	0.916	0.922	18.074	0.136	0.136	0.000	0.000	0.000	0.000
370	A	408	GLY	0	0.063	0.046	19.109	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	409	SER	0	-0.078	-0.028	19.902	0.009	0.009	0.000	0.000	0.000	0.000
372	A	410	VAL	0	0.031	0.037	22.467	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	411	PHE	0	-0.036	-0.016	24.982	0.007	0.007	0.000	0.000	0.000	0.000
374	A	412	LEU	0	-0.038	-0.020	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	413	SER	0	-0.038	-0.017	29.874	0.009	0.009	0.000	0.000	0.000	0.000
376	A	414	ALA	0	0.062	0.023	32.299	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.075	-0.044	32.412	0.000	0.000	0.000	0.000	0.000	0.000
378	A	416	HIS	0	0.031	0.034	26.292	0.002	0.002	0.000	0.000	0.000	0.000
379	A	417	GLU	-1	-0.847	-0.925	30.049	-0.063	-0.063	0.000	0.000	0.000	0.000
380	A	418	ARG	1	0.993	0.975	29.501	0.076	0.076	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.888	-0.924	27.522	-0.107	-0.107	0.000	0.000	0.000	0.000
382	A	420	HIS	0	0.057	0.020	25.640	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	421	VAL	0	-0.023	-0.013	24.369	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	422	GLU	-1	-0.919	-0.968	24.143	-0.137	-0.137	0.000	0.000	0.000	0.000
385	A	423	HIS	0	0.030	0.013	19.118	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	424	LEU	0	-0.020	0.002	19.336	-0.029	-0.029	0.000	0.000	0.000	0.000
387	A	425	VAL	0	0.011	-0.011	19.374	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	426	THR	0	-0.024	-0.009	18.665	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	427	THR	0	0.016	0.022	14.936	-0.044	-0.044	0.000	0.000	0.000	0.000
390	A	428	PHE	0	-0.016	-0.047	14.730	-0.069	-0.069	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.903	-0.927	15.311	-0.370	-0.370	0.000	0.000	0.000	0.000
392	A	430	ARG	1	1.032	1.013	8.530	0.908	0.908	0.000	0.000	0.000	0.000
393	A	431	VAL	0	-0.018	-0.019	10.742	-0.135	-0.135	0.000	0.000	0.000	0.000
394	A	432	LEU	0	0.003	0.005	10.768	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.843	-0.902	11.645	-0.499	-0.499	0.000	0.000	0.000	0.000
396	A	434	ARG	1	0.837	0.926	3.793	3.170	3.343	0.000	-0.029	-0.144	0.000
397	A	435	LEU	0	-0.029	-0.028	7.022	-0.203	-0.203	0.000	0.000	0.000	0.000
398	A	436	ALA	0	-0.001	0.006	9.241	0.026	0.026	0.000	0.000	0.000	0.000
399	A	437	ASP	-1	-0.899	-0.928	6.468	-1.048	-1.048	0.000	0.000	0.000	0.000
400	A	438	GLU	-1	-0.933	-0.984	2.805	-9.646	-5.514	0.630	-2.864	-1.898	-0.026
401	A	439	ASN	0	-0.087	-0.052	6.976	0.181	0.181	0.000	0.000	0.000	0.000
402	A	440	LEU	0	-0.028	-0.017	6.849	0.100	0.100	0.000	0.000	0.000	0.000
403	A	441	LEU	0	-0.015	0.006	10.892	0.064	0.064	0.000	0.000	0.000	0.000
404	A	442	SER	0	-0.032	-0.018	14.240	0.029	0.029	0.000	0.000	0.000	0.000
405	A	443	TRP	0	0.035	-0.004	14.845	0.012	0.012	0.000	0.000	0.000	0.000
406	A	444	GLN	0	-0.024	-0.004	20.332	0.024	0.024	0.000	0.000	0.000	0.000
407	A	445	GLY	0	0.009	0.020	23.109	-0.003	-0.003	0.000	0.000	0.000	0.000

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