FMO DATABASE

FMODB ID: 7G5LK

Calculation Name: 2HA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q97ST4

Base Structure: X-ray

Registration Date: 2023-06-19

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	427
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6981880.435253
FMO2-HF: Nuclear repulsion	6823450.493212
FMO2-HF: Total energy	-158429.94204
FMO2-MP2: Total energy	-158884.68045

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
1.548	-3.352	29.472	-10.76	-13.812	-0.021

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.020

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	2	ASP	-1	-0.860	-0.923	3.863	-0.827	0.448	-0.016	-0.524	-0.736	0.001
4	A	3	ILE	0	0.015	-0.010	4.101	-1.140	-1.162	-0.001	-0.059	0.081	0.000
5	A	4	ARG	1	0.917	0.959	5.777	0.365	0.365	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.080	0.053	2.179	-0.400	-0.508	2.371	-1.018	-1.245	-0.001
7	A	6	VAL	0	-0.010	-0.002	1.994	-2.336	-1.583	4.719	-2.214	-3.258	-0.006
8	A	7	THR	0	-0.026	-0.008	3.127	1.487	1.202	0.068	0.568	-0.352	0.000
9	A	8	GLU	-1	-0.948	-0.992	5.499	-0.889	-0.889	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.068	-0.036	2.686	-0.965	0.262	1.032	-0.860	-1.399	-0.007
11	A	10	ILE	0	0.036	0.003	5.004	0.185	0.248	-0.001	-0.007	-0.054	0.000
12	A	11	ALA	0	-0.002	0.008	7.632	0.144	0.144	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.046	-0.017	6.802	0.109	0.109	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.068	-0.025	8.309	0.060	0.060	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.965	-0.979	10.728	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.960	-0.964	13.432	-0.229	-0.229	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.121	-0.062	13.574	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.075	0.037	14.236	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.016	-0.019	11.684	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.695	-0.880	13.754	0.041	0.041	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.021	0.034	9.669	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.757	0.894	13.601	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.021	-0.001	15.402	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.064	0.047	12.128	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.062	-0.041	14.892	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.021	0.027	15.957	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.021	-0.003	17.650	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.010	-0.006	19.582	0.017	0.017	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.012	0.011	22.551	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.032	-0.012	25.052	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.041	0.014	28.092	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.862	-0.904	28.772	0.116	0.116	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.097	-0.045	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.009	0.009	32.963	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.907	-0.984	35.567	0.062	0.062	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.015	0.014	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.868	-0.942	42.322	0.050	0.050	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.090	0.039	39.594	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.022	-0.032	39.515	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.900	0.966	39.985	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.008	0.017	36.246	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.016	-0.013	35.168	0.006	0.006	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.915	-0.958	35.056	0.085	0.085	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.870	0.939	33.760	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.049	0.016	30.226	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.027	-0.001	30.158	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.001	0.010	30.449	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.770	0.873	25.273	-0.133	-0.133	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.000	-0.007	25.135	0.016	0.016	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.023	-0.030	25.240	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.019	-0.012	25.628	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.891	0.955	22.037	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.054	0.011	20.972	0.030	0.030	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.053	-0.016	22.035	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ASN	0	0.017	0.002	18.969	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.029	0.007	16.243	0.022	0.022	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.020	-0.002	17.264	0.022	0.022	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.030	0.021	18.504	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.025	0.007	13.212	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.023	-0.016	13.908	0.041	0.041	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.896	-0.954	14.639	0.162	0.162	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.966	-0.980	14.604	0.330	0.330	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.023	0.020	9.128	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.018	-0.003	11.509	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.045	-0.033	13.617	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.872	-0.945	11.117	0.430	0.430	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.081	-0.034	7.083	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.003	0.014	10.938	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.107	-0.052	11.125	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	69	PRO	0	-0.025	-0.001	14.187	0.036	0.036	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.027	-0.012	11.813	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.055	-0.007	16.121	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.083	-0.053	18.397	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.968	1.003	17.322	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.881	0.943	19.125	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.051	0.021	19.963	0.024	0.024	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.041	-0.022	20.828	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.034	0.023	22.752	0.011	0.011	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.048	0.015	25.312	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.040	0.035	26.990	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.010	-0.012	29.726	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.044	-0.013	32.727	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.019	0.000	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.007	-0.009	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.014	-0.022	34.968	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.025	0.020	37.427	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.121	-0.050	38.275	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	THR	0	0.009	-0.017	40.030	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.895	-0.953	42.466	0.036	0.036	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.167	-0.074	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.036	0.020	44.814	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.868	-0.943	42.929	0.041	0.041	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.032	0.026	37.772	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.018	-0.001	38.176	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.023	-0.008	38.634	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.035	0.015	34.814	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.030	0.024	34.036	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.931	0.965	34.046	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.049	0.001	34.059	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.034	0.009	28.779	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.759	-0.875	30.232	0.078	0.078	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.907	0.947	32.065	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.037	0.012	28.690	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.006	-0.011	27.261	0.007	0.007	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.731	0.840	27.464	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.953	-0.964	29.294	0.108	0.108	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.027	0.003	23.480	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.036	-0.005	24.381	0.010	0.010	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.022	-0.009	21.750	0.007	0.007	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.925	-0.958	22.738	0.101	0.101	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.022	-0.047	24.425	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.030	0.012	24.549	0.013	0.013	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.016	0.029	25.020	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.117	0.036	25.851	0.010	0.010	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.034	0.007	27.918	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.034	0.001	28.830	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.040	0.031	31.785	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.029	0.008	28.684	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.037	0.024	32.800	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.005	0.005	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.926	0.962	35.140	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.020	0.017	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.120	-0.091	39.593	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.007	-0.013	38.576	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.914	0.965	40.655	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.011	-0.002	39.003	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.791	-0.891	36.867	0.043	0.043	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.869	-0.943	39.020	0.029	0.029	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.045	0.012	41.607	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.006	0.006	34.986	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.008	-0.013	37.379	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.014	-0.009	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.004	-0.010	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.046	0.003	36.031	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.024	0.025	38.659	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.951	0.967	40.938	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.009	-0.014	36.727	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.047	-0.017	33.508	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.037	-0.015	37.234	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.929	-0.971	40.034	0.042	0.042	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.080	-0.041	34.546	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.840	-0.915	33.862	0.054	0.054	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.879	0.943	28.144	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.014	-0.003	29.082	0.008	0.008	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.058	-0.029	27.261	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.010	-0.028	29.820	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.018	-0.023	29.027	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.024	0.020	31.063	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.058	0.039	30.192	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.009	-0.017	32.182	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.076	0.013	33.784	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.037	-0.014	31.154	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	THR	0	0.045	0.006	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.925	0.971	29.770	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.092	-0.059	33.587	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.067	0.071	35.870	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.022	-0.033	36.566	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ASN	0	0.065	0.041	38.333	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	158	MET	0	0.008	-0.019	40.305	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.002	0.006	42.925	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.013	0.012	39.256	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	VAL	0	-0.029	-0.011	38.712	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.043	0.010	40.896	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.824	-0.871	42.475	0.024	0.024	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.045	-0.033	37.310	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.026	0.029	40.638	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.843	0.929	43.041	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.041	0.014	39.430	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.002	0.005	37.627	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.921	0.959	40.834	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.881	-0.950	44.020	0.026	0.026	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.036	-0.022	38.015	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.011	-0.008	41.515	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.095	-0.049	42.408	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.006	0.016	43.184	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.044	-0.026	40.423	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.913	-0.947	40.890	0.028	0.028	0.000	0.000	0.000	0.000
178	A	177	MET	0	0.017	-0.006	35.682	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.023	0.021	36.013	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.034	0.003	35.876	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.036	-0.003	32.887	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.882	0.956	31.107	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.021	0.026	31.774	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.079	-0.033	28.492	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.030	0.000	31.662	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.015	0.036	26.232	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.010	-0.014	30.307	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.063	-0.047	27.409	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.019	0.001	26.229	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.008	0.007	21.424	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.930	-0.975	22.460	0.067	0.067	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.847	-0.910	17.645	0.097	0.097	0.000	0.000	0.000	0.000
193	A	192	ASN	0	-0.094	-0.067	18.583	0.008	0.008	0.000	0.000	0.000	0.000
194	A	193	PRO	0	-0.004	-0.029	16.950	0.003	0.003	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.064	0.044	18.172	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.121	-0.058	19.645	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.130	0.086	22.468	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.079	-0.074	25.709	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.018	0.011	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.095	-0.041	23.539	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	HIS	0	0.060	0.021	19.398	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.045	0.010	22.308	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.013	-0.014	23.624	0.009	0.009	0.000	0.000	0.000	0.000
204	A	203	GLY	0	-0.074	-0.046	24.582	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.897	-0.927	17.979	0.160	0.160	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.022	0.004	17.818	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.895	-0.939	19.871	0.160	0.160	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.011	-0.031	17.699	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.004	0.036	13.780	0.021	0.021	0.000	0.000	0.000	0.000
210	A	209	ILE	0	0.021	0.024	11.063	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	210	ASN	0	0.071	0.057	11.775	0.039	0.039	0.000	0.000	0.000	0.000
212	A	211	VAL	0	-0.005	0.007	9.410	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.012	0.015	12.134	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.002	-0.014	9.797	0.013	0.013	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.044	-0.025	12.825	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.051	0.000	15.273	0.004	0.004	0.000	0.000	0.000	0.000
217	A	216	PRO	0	-0.028	0.023	16.492	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.147	0.070	20.103	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.034	-0.003	14.319	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.010	0.007	17.209	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.903	0.968	19.017	0.046	0.046	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.822	0.893	17.453	0.084	0.084	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.092	-0.058	18.362	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.006	-0.013	20.479	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.876	-0.912	23.694	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.875	0.925	20.829	0.119	0.119	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.056	-0.025	24.162	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.930	0.960	26.786	0.060	0.060	0.000	0.000	0.000	0.000
229	A	228	GLY	0	-0.037	-0.002	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.040	-0.031	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.006	0.009	29.424	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.094	0.022	28.028	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.909	-0.934	26.291	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.032	0.010	24.406	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.007	0.007	23.363	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.057	0.027	22.442	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.877	-0.945	19.103	-0.181	-0.181	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.059	-0.028	18.492	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.008	-0.002	18.020	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.900	0.963	15.146	0.170	0.170	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.958	0.977	13.746	0.161	0.161	0.000	0.000	0.000	0.000
242	A	241	THR	0	-0.027	-0.037	12.944	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.009	0.011	12.661	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.001	0.019	7.225	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.950	0.969	8.241	0.261	0.261	0.000	0.000	0.000	0.000
246	A	245	ILE	0	0.021	0.013	7.681	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.025	-0.012	7.925	0.043	0.043	0.000	0.000	0.000	0.000
248	A	247	ARG	1	0.892	0.970	2.928	0.540	1.088	0.083	-0.136	-0.494	0.001
249	A	248	ILE	0	0.026	0.026	3.569	-0.843	-0.268	0.013	-0.212	-0.376	-0.001
250	A	249	GLY	0	0.020	0.021	5.753	0.156	0.156	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.003	-0.028	3.268	-0.732	-0.192	0.041	-0.157	-0.424	0.000
252	A	251	LEU	0	0.034	0.014	1.624	3.952	-6.174	21.066	-6.024	-4.917	-0.006
253	A	252	VAL	0	-0.048	-0.026	3.124	1.293	0.950	0.039	0.445	-0.141	-0.001
254	A	253	GLY	0	0.013	-0.016	6.611	0.049	0.049	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.027	0.000	3.840	0.422	1.425	0.058	-0.562	-0.497	-0.001
256	A	255	MET	0	0.000	0.009	5.124	-0.454	-0.454	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.019	-0.001	7.309	-0.313	-0.313	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.073	-0.067	9.125	-0.113	-0.113	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.872	-0.957	7.719	1.892	1.892	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.776	0.885	9.449	-0.879	-0.879	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.033	-0.019	13.211	-0.107	-0.107	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.050	0.004	14.264	-0.077	-0.077	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.050	-0.025	14.169	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.920	-0.918	12.625	0.431	0.431	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.015	-0.018	6.521	0.024	0.024	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.074	0.029	10.521	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.037	-0.021	10.318	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.046	-0.055	7.863	0.036	0.036	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.838	-0.917	10.891	0.029	0.029	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.109	-0.083	14.033	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.061	0.003	16.258	0.009	0.009	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.034	0.005	18.133	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.002	0.004	20.569	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	273	PRO	0	-0.036	0.004	20.272	0.007	0.007	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.162	0.020	22.006	0.005	0.005	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.120	-0.015	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.094	0.083	21.200	0.004	0.004	0.000	0.000	0.000	0.000
278	A	277	VAL	0	0.025	-0.023	17.624	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.006	-0.031	19.220	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.817	-0.929	22.076	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.048	-0.024	23.950	0.004	0.004	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.101	0.027	22.898	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.007	-0.001	25.019	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.972	0.991	26.791	0.021	0.021	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.033	0.003	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.039	-0.025	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.823	-0.927	28.239	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.845	-0.916	26.207	-0.058	-0.058	0.000	0.000	0.000	0.000
289	A	288	MET	0	-0.125	-0.058	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.026	-0.002	28.862	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.110	-0.047	32.210	0.003	0.003	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.929	-0.963	34.004	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.005	0.006	35.322	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.031	-0.015	30.795	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.031	0.008	33.512	0.002	0.002	0.000	0.000	0.000	0.000
296	A	295	THR	0	0.022	0.025	35.858	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	HIS	0	-0.019	-0.016	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.066	0.032	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	THR	0	0.012	-0.007	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	THR	0	-0.066	-0.039	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.081	0.034	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.009	0.010	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	302	LEU	0	0.037	-0.011	25.167	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.028	0.018	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	304	LEU	0	0.016	0.008	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.020	-0.001	20.697	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	306	ASN	0	0.034	-0.018	20.757	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.914	-0.949	20.374	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.014	-0.019	19.397	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.021	0.011	15.588	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.978	0.992	15.264	0.034	0.034	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.829	0.923	15.569	0.091	0.091	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.009	0.001	13.418	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.003	0.013	11.184	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.041	0.002	10.718	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	315	MET	0	-0.125	-0.050	10.950	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.033	-0.029	6.505	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	317	CYS	0	-0.007	0.018	7.093	-0.067	-0.067	0.000	0.000	0.000	0.000
319	A	318	ASN	0	0.036	0.046	8.408	-0.041	-0.041	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.858	-0.943	27.192	0.008	0.008	0.000	0.000	0.000	0.000
321	A	334	GLU	-1	-0.895	-0.962	28.047	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	335	GLY	0	-0.036	-0.035	29.845	0.000	0.000	0.000	0.000	0.000	0.000
323	A	336	MET	0	0.007	0.000	28.523	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	337	ILE	0	0.083	0.043	32.415	0.000	0.000	0.000	0.000	0.000	0.000
325	A	338	ALA	0	-0.008	-0.011	34.541	0.000	0.000	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.019	-0.026	35.405	0.000	0.000	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.011	0.013	35.879	0.000	0.000	0.000	0.000	0.000	0.000
328	A	341	GLN	0	-0.012	0.002	38.431	0.002	0.002	0.000	0.000	0.000	0.000
329	A	342	ASN	0	-0.077	-0.021	38.086	0.000	0.000	0.000	0.000	0.000	0.000
330	A	343	GLY	0	0.060	0.023	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	344	SER	0	-0.019	-0.010	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	345	LEU	0	-0.078	-0.054	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ASN	0	0.001	0.017	37.698	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	LEU	0	0.071	0.036	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	348	GLU	-1	-0.805	-0.921	37.944	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	LYS	1	0.828	0.944	35.129	0.017	0.017	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.011	-0.043	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.861	-0.928	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	352	ALA	0	-0.012	-0.008	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.117	-0.055	30.491	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	354	THR	0	-0.006	0.002	29.858	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	355	ALA	0	-0.003	0.000	30.458	0.001	0.001	0.000	0.000	0.000	0.000
343	A	356	ILE	0	-0.080	-0.042	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	CYS	0	-0.144	-0.064	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	358	SER	0	0.078	0.025	24.341	0.003	0.003	0.000	0.000	0.000	0.000
346	A	359	VAL	0	0.002	0.016	26.361	0.003	0.003	0.000	0.000	0.000	0.000
347	A	360	GLY	0	-0.076	-0.043	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	361	LEU	0	-0.048	-0.006	23.667	0.006	0.006	0.000	0.000	0.000	0.000
349	A	362	ASP	-1	-0.842	-0.933	27.366	0.013	0.013	0.000	0.000	0.000	0.000
350	A	363	MET	0	-0.020	0.009	30.087	0.006	0.006	0.000	0.000	0.000	0.000
351	A	364	ILE	0	-0.006	-0.003	32.129	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	365	ALA	0	0.064	0.034	35.671	0.002	0.002	0.000	0.000	0.000	0.000
353	A	366	ILE	0	-0.041	-0.022	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	367	PRO	0	0.027	0.012	42.107	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	GLU	-1	-0.918	-0.974	45.439	0.018	0.018	0.000	0.000	0.000	0.000
356	A	369	ASP	-1	-0.983	-0.981	46.513	0.011	0.011	0.000	0.000	0.000	0.000
357	A	370	THR	0	-0.081	-0.026	45.661	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	PRO	0	0.049	0.001	47.528	0.001	0.001	0.000	0.000	0.000	0.000
359	A	372	ALA	0	0.038	0.005	45.777	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.888	-0.946	45.315	0.013	0.013	0.000	0.000	0.000	0.000
361	A	374	THR	0	0.015	0.003	44.856	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.035	0.020	40.546	0.000	0.000	0.000	0.000	0.000	0.000
363	A	376	ALA	0	0.039	0.015	40.907	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	ALA	0	-0.019	-0.012	41.488	0.000	0.000	0.000	0.000	0.000	0.000
365	A	378	MET	0	0.026	0.026	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.029	-0.002	36.344	0.000	0.000	0.000	0.000	0.000	0.000
367	A	380	ALA	0	-0.046	-0.040	37.531	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.895	-0.935	38.994	0.003	0.003	0.000	0.000	0.000	0.000
369	A	382	GLU	-1	-0.819	-0.919	32.882	0.003	0.003	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.042	-0.033	34.287	0.000	0.000	0.000	0.000	0.000	0.000
371	A	384	ALA	0	-0.003	0.001	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	ILE	0	0.005	0.023	32.568	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	GLY	0	0.010	-0.009	31.193	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	387	VAL	0	-0.008	-0.010	31.432	0.000	0.000	0.000	0.000	0.000	0.000
375	A	388	ILE	0	-0.089	-0.042	33.662	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	ASN	0	-0.038	-0.030	31.015	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.077	-0.023	28.331	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	391	LYS	1	0.915	0.984	25.661	0.020	0.020	0.000	0.000	0.000	0.000
379	A	392	THR	0	-0.017	-0.004	24.689	0.002	0.002	0.000	0.000	0.000	0.000
380	A	393	THR	0	-0.018	-0.011	26.797	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	394	ALA	0	0.012	-0.012	27.691	0.005	0.005	0.000	0.000	0.000	0.000
382	A	395	VAL	0	0.051	0.045	29.785	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	396	ARG	1	0.934	0.974	27.450	-0.036	-0.036	0.000	0.000	0.000	0.000
384	A	397	ILE	0	0.025	0.021	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	ILE	0	-0.058	-0.044	34.867	0.003	0.003	0.000	0.000	0.000	0.000
386	A	399	PRO	0	-0.009	0.014	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.892	0.938	40.864	-0.024	-0.024	0.000	0.000	0.000	0.000
388	A	401	GLY	0	0.050	0.032	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	LYS	1	0.940	0.960	46.252	-0.009	-0.009	0.000	0.000	0.000	0.000
390	A	403	GLU	-1	-0.847	-0.937	46.240	0.003	0.003	0.000	0.000	0.000	0.000
391	A	404	GLY	0	0.002	0.003	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.906	-0.942	44.382	0.010	0.010	0.000	0.000	0.000	0.000
393	A	406	MET	0	-0.012	-0.021	40.855	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	407	ILE	0	-0.034	-0.008	39.117	0.001	0.001	0.000	0.000	0.000	0.000
395	A	408	GLU	-1	-0.898	-0.938	36.638	0.020	0.020	0.000	0.000	0.000	0.000
396	A	409	PHE	0	0.000	-0.011	31.421	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	GLY	0	-0.005	-0.007	34.797	0.002	0.002	0.000	0.000	0.000	0.000
398	A	411	GLY	0	0.010	0.016	36.889	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	LEU	0	-0.081	-0.035	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	413	LEU	0	-0.005	-0.014	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	414	GLY	0	0.027	0.047	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	THR	0	-0.051	-0.053	31.138	0.004	0.004	0.000	0.000	0.000	0.000
403	A	416	ALA	0	0.038	-0.017	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	417	PRO	0	-0.024	0.032	36.674	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	VAL	0	-0.032	-0.010	39.060	0.000	0.000	0.000	0.000	0.000	0.000
406	A	419	MET	0	-0.003	0.004	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	420	LYS	1	0.852	0.913	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.042	0.011	43.396	0.000	0.000	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.024	-0.015	45.736	0.000	0.000	0.000	0.000	0.000	0.000
410	A	423	GLY	0	0.063	0.036	48.052	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	ALA	0	-0.062	-0.020	50.942	0.000	0.000	0.000	0.000	0.000	0.000
412	A	425	SER	0	0.012	-0.001	50.559	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	SER	0	0.047	0.017	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	427	VAL	0	-0.003	-0.008	49.803	0.000	0.000	0.000	0.000	0.000	0.000
415	A	428	ASP	-1	-0.890	-0.953	51.678	0.008	0.008	0.000	0.000	0.000	0.000
416	A	429	PHE	0	-0.092	-0.039	44.565	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	ILE	0	-0.017	-0.021	44.817	0.000	0.000	0.000	0.000	0.000	0.000
418	A	431	SER	0	0.022	0.012	48.148	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	ARG	1	0.843	0.940	49.432	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	433	GLY	0	0.057	0.044	47.116	0.000	0.000	0.000	0.000	0.000	0.000
421	A	434	GLY	0	-0.028	-0.011	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	GLN	0	-0.048	-0.033	39.161	0.002	0.002	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.019	-0.003	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	437	PRO	0	0.000	-0.022	40.926	0.001	0.001	0.000	0.000	0.000	0.000
425	A	438	ALA	0	-0.105	0.145	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	439	PRO	0	0.126	-0.105	36.262	0.002	0.002	0.000	0.000	0.000	0.000
427	A	440	ILE	0	-0.007	-0.012	37.051	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)