FMO DATABASE

FMODB ID: 6G64Z

Calculation Name: 3DMY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DMY

Chain ID: A

ChEMBL ID:

UniProt ID: Q47208

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7188311.760642
FMO2-HF: Nuclear repulsion	7019535.33766
FMO2-HF: Total energy	-168776.422982
FMO2-MP2: Total energy	-169266.024897

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:101:ALA)

Summations of interaction energy for fragment #1(A:101: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.
-8.421	-5.457	2.062	-2.553	-2.473	-0.017

Interaction energy analysis for fragmet #1(A:101:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.013

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	103	THR	0	0.028	0.008	3.811	-0.311	1.645	-0.016	-1.002	-0.938	0.007
4	A	104	GLN	0	-0.014	0.000	6.040	0.561	0.561	0.000	0.000	0.000	0.000
5	A	105	VAL	0	-0.010	-0.001	8.521	0.100	0.100	0.000	0.000	0.000	0.000
6	A	106	ARG	1	0.874	0.935	11.809	0.302	0.302	0.000	0.000	0.000	0.000
7	A	107	ARG	1	0.929	0.977	15.372	0.336	0.336	0.000	0.000	0.000	0.000
8	A	108	TRP	0	0.081	0.020	16.660	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	109	ASP	-1	-0.847	-0.919	17.702	-0.393	-0.393	0.000	0.000	0.000	0.000
10	A	110	SER	0	0.000	-0.014	14.418	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	111	ALA	0	0.025	-0.001	13.548	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	112	CYS	0	-0.012	-0.007	14.478	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	113	GLN	0	-0.015	0.014	13.858	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	114	LYS	1	0.850	0.924	8.967	0.840	0.840	0.000	0.000	0.000	0.000
15	A	115	LEU	0	-0.006	0.001	11.448	-0.192	-0.192	0.000	0.000	0.000	0.000
16	A	116	PRO	0	-0.010	-0.011	13.901	0.059	0.059	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.904	-0.938	16.202	-0.575	-0.575	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.022	-0.028	16.190	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	119	ASN	0	-0.001	-0.013	17.290	0.080	0.080	0.000	0.000	0.000	0.000
20	A	120	LEU	0	-0.004	-0.001	18.122	0.054	0.054	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.014	0.006	17.559	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	122	LEU	0	0.006	0.004	15.653	0.045	0.045	0.000	0.000	0.000	0.000
23	A	123	ILE	0	-0.010	-0.009	17.841	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	124	SER	0	0.046	0.038	17.663	0.025	0.025	0.000	0.000	0.000	0.000
25	A	125	VAL	0	-0.035	-0.001	20.054	0.013	0.013	0.000	0.000	0.000	0.000
26	A	126	ALA	0	-0.001	0.020	21.862	0.010	0.010	0.000	0.000	0.000	0.000
27	A	127	GLY	0	0.102	0.048	25.182	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.916	-0.963	27.879	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	129	TYR	0	-0.004	-0.021	25.595	0.006	0.006	0.000	0.000	0.000	0.000
30	A	130	ALA	0	-0.034	-0.007	25.136	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	131	ALA	0	0.096	0.035	26.194	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	132	GLU	-1	-0.948	-0.968	27.499	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.004	-0.016	21.384	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	134	ALA	0	0.037	0.018	24.246	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	135	ASN	0	0.035	0.012	26.036	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	136	GLN	0	0.024	0.034	24.218	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	137	ALA	0	-0.015	-0.003	22.921	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	138	LEU	0	0.043	0.021	24.094	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	139	ASP	-1	-0.883	-0.911	27.159	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	140	ARG	1	0.798	0.886	21.881	0.319	0.319	0.000	0.000	0.000	0.000
41	A	141	ASN	0	-0.030	-0.023	24.503	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	142	LEU	0	0.024	0.024	20.303	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	143	ASN	0	0.061	0.039	22.744	0.053	0.053	0.000	0.000	0.000	0.000
44	A	144	VAL	0	0.004	-0.008	22.249	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	145	MET	0	0.008	0.010	20.977	0.011	0.011	0.000	0.000	0.000	0.000
46	A	146	MET	0	-0.042	-0.009	21.866	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	147	PHE	0	0.036	0.019	21.190	0.011	0.011	0.000	0.000	0.000	0.000
48	A	148	SER	0	-0.080	-0.070	23.129	0.010	0.010	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.819	-0.896	25.045	-0.127	-0.127	0.000	0.000	0.000	0.000
50	A	150	ASN	0	-0.070	-0.040	28.458	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	151	VAL	0	0.050	0.031	28.760	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	152	THR	0	0.005	-0.004	31.887	0.006	0.006	0.000	0.000	0.000	0.000
53	A	153	LEU	0	0.013	0.006	34.765	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	154	GLU	-1	-0.857	-0.939	36.629	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	155	ASP	-1	-0.831	-0.911	32.769	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.796	-0.891	32.385	-0.152	-0.152	0.000	0.000	0.000	0.000
57	A	157	ILE	0	-0.037	-0.026	33.431	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	158	GLN	0	0.027	0.019	33.143	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	159	LEU	0	-0.031	-0.028	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	160	LYS	1	0.760	0.868	31.298	0.154	0.154	0.000	0.000	0.000	0.000
61	A	161	THR	0	-0.059	-0.022	33.157	0.000	0.000	0.000	0.000	0.000	0.000
62	A	162	ARG	1	0.836	0.883	30.145	0.192	0.192	0.000	0.000	0.000	0.000
63	A	163	ALA	0	0.008	-0.005	30.183	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	164	ARG	1	0.989	1.015	31.805	0.125	0.125	0.000	0.000	0.000	0.000
65	A	165	GLU	-1	-0.993	-0.984	34.687	-0.143	-0.143	0.000	0.000	0.000	0.000
66	A	166	LYS	1	0.839	0.924	30.815	0.203	0.203	0.000	0.000	0.000	0.000
67	A	167	GLY	0	-0.013	0.007	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.091	-0.037	26.354	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	169	LEU	0	0.041	0.008	26.078	0.015	0.015	0.000	0.000	0.000	0.000
70	A	170	VAL	0	-0.018	-0.012	26.357	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	171	MET	0	-0.013	-0.002	22.279	0.018	0.018	0.000	0.000	0.000	0.000
72	A	172	GLY	0	0.024	-0.020	26.435	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	173	PRO	0	-0.057	-0.031	27.658	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	174	ASP	-1	-0.909	-0.959	27.354	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	175	CYS	0	-0.077	0.009	24.277	0.013	0.013	0.000	0.000	0.000	0.000
76	A	176	GLY	0	-0.001	-0.022	23.744	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	177	THR	0	-0.008	-0.049	22.323	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	178	SER	0	0.045	0.008	21.589	0.014	0.014	0.000	0.000	0.000	0.000
79	A	179	MET	0	-0.031	0.001	19.974	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	180	ILE	0	0.041	0.035	19.786	0.028	0.028	0.000	0.000	0.000	0.000
81	A	181	ALA	0	0.060	0.035	19.188	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	182	GLY	0	0.009	0.012	18.541	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	183	THR	0	-0.082	-0.050	14.213	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	184	PRO	0	-0.043	-0.016	13.933	0.038	0.038	0.000	0.000	0.000	0.000
85	A	185	LEU	0	0.019	-0.004	15.298	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	186	ALA	0	-0.007	0.003	16.733	0.050	0.050	0.000	0.000	0.000	0.000
87	A	187	PHE	0	-0.012	0.013	17.862	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	188	ALA	0	-0.003	0.041	18.162	0.015	0.015	0.000	0.000	0.000	0.000
89	A	189	ASN	0	0.010	-0.016	19.486	0.002	0.002	0.000	0.000	0.000	0.000
90	A	190	VAL	0	0.000	-0.008	17.207	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	191	MET	0	-0.009	0.007	19.809	0.027	0.027	0.000	0.000	0.000	0.000
92	A	192	PRO	0	0.001	0.005	22.359	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	193	GLU	-1	-0.924	-0.965	23.209	-0.181	-0.181	0.000	0.000	0.000	0.000
94	A	194	GLY	0	0.001	-0.008	25.494	0.017	0.017	0.000	0.000	0.000	0.000
95	A	195	ASN	0	-0.037	0.013	28.848	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.018	0.012	30.673	0.002	0.002	0.000	0.000	0.000	0.000
97	A	197	GLY	0	0.018	0.016	29.388	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	198	VAL	0	-0.011	-0.015	28.285	0.010	0.010	0.000	0.000	0.000	0.000
99	A	199	ILE	0	0.007	0.018	28.792	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	200	GLY	0	0.034	-0.008	29.921	0.013	0.013	0.000	0.000	0.000	0.000
101	A	201	ALA	0	-0.042	-0.006	30.024	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	202	SER	0	-0.014	-0.035	30.402	0.010	0.010	0.000	0.000	0.000	0.000
103	A	203	GLY	0	0.059	0.042	27.272	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	204	THR	0	0.045	0.003	27.482	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	205	GLY	0	0.006	0.014	28.866	0.006	0.006	0.000	0.000	0.000	0.000
106	A	206	ILE	0	0.020	0.024	26.293	0.005	0.005	0.000	0.000	0.000	0.000
107	A	207	GLN	0	-0.047	-0.029	23.069	0.010	0.010	0.000	0.000	0.000	0.000
108	A	208	GLU	-1	-0.832	-0.910	27.078	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	209	LEU	0	-0.034	-0.007	30.312	0.006	0.006	0.000	0.000	0.000	0.000
110	A	210	CYS	0	-0.028	-0.029	26.617	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.022	-0.012	27.784	0.004	0.004	0.000	0.000	0.000	0.000
112	A	212	GLN	0	-0.009	-0.029	28.734	0.010	0.010	0.000	0.000	0.000	0.000
113	A	213	ILE	0	-0.015	0.000	30.319	0.006	0.006	0.000	0.000	0.000	0.000
114	A	214	ALA	0	0.000	0.007	27.563	0.004	0.004	0.000	0.000	0.000	0.000
115	A	215	LEU	0	-0.063	-0.019	29.650	0.009	0.009	0.000	0.000	0.000	0.000
116	A	216	ALA	0	-0.074	-0.041	32.004	0.007	0.007	0.000	0.000	0.000	0.000
117	A	217	GLY	0	-0.046	-0.025	32.642	0.003	0.003	0.000	0.000	0.000	0.000
118	A	218	GLU	-1	-0.906	-0.940	31.955	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	219	GLY	0	0.023	-0.013	28.187	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	220	ILE	0	-0.072	-0.045	24.093	0.003	0.003	0.000	0.000	0.000	0.000
121	A	221	THR	0	-0.031	-0.006	26.027	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	222	HIS	0	0.050	0.004	23.886	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	223	ALA	0	-0.006	0.008	24.242	0.023	0.023	0.000	0.000	0.000	0.000
124	A	224	ILE	0	-0.033	-0.034	24.549	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	225	GLY	0	0.043	0.021	25.492	0.020	0.020	0.000	0.000	0.000	0.000
126	A	226	LEU	0	-0.036	-0.032	27.102	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	227	GLY	0	0.074	0.044	29.257	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	228	GLY	0	-0.008	-0.010	30.026	0.009	0.009	0.000	0.000	0.000	0.000
129	A	229	ARG	1	0.819	0.889	32.687	0.137	0.137	0.000	0.000	0.000	0.000
130	A	230	ASP	-1	-0.698	-0.820	33.010	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.005	-0.008	35.036	0.004	0.004	0.000	0.000	0.000	0.000
132	A	232	SER	0	-0.069	-0.027	38.062	0.008	0.008	0.000	0.000	0.000	0.000
133	A	233	ARG	1	0.938	0.955	40.045	0.071	0.071	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.895	-0.965	41.050	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	235	VAL	0	-0.043	0.005	35.535	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	236	GLY	0	-0.037	-0.020	38.915	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	237	GLY	0	-0.007	-0.003	37.021	0.002	0.002	0.000	0.000	0.000	0.000
138	A	238	ILE	0	-0.050	-0.026	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	239	SER	0	0.027	-0.004	30.439	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	240	ALA	0	0.006	-0.002	32.566	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	241	LEU	0	-0.032	-0.019	34.487	0.002	0.002	0.000	0.000	0.000	0.000
142	A	242	THR	0	0.026	0.023	30.966	0.000	0.000	0.000	0.000	0.000	0.000
143	A	243	ALA	0	-0.012	-0.011	30.748	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	244	LEU	0	-0.012	-0.016	31.673	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	245	GLU	-1	-0.923	-0.956	34.680	-0.135	-0.135	0.000	0.000	0.000	0.000
146	A	246	MET	0	-0.030	-0.019	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	247	LEU	0	0.014	0.005	28.617	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	248	SER	0	-0.010	0.006	31.874	0.008	0.008	0.000	0.000	0.000	0.000
149	A	249	ALA	0	-0.027	-0.010	33.059	0.007	0.007	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.811	-0.895	28.918	-0.189	-0.189	0.000	0.000	0.000	0.000
151	A	251	GLU	-1	-0.942	-0.983	31.562	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	252	LYS	1	0.955	0.978	26.410	0.183	0.183	0.000	0.000	0.000	0.000
153	A	253	SER	0	-0.033	-0.033	29.787	0.002	0.002	0.000	0.000	0.000	0.000
154	A	254	GLU	-1	-0.838	-0.895	31.944	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	255	VAL	0	0.004	0.016	34.409	0.007	0.007	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.012	0.002	33.441	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	257	ALA	0	0.029	0.028	33.146	0.010	0.010	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.002	-0.006	33.196	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	259	VAL	0	0.037	0.032	32.101	0.008	0.008	0.000	0.000	0.000	0.000
160	A	260	SER	0	-0.018	-0.022	33.940	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	261	LYS	1	0.940	0.980	36.107	0.103	0.103	0.000	0.000	0.000	0.000
162	A	262	PRO	0	0.042	0.019	38.833	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	263	PRO	0	-0.014	0.022	40.772	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	0.018	-0.004	42.624	0.004	0.004	0.000	0.000	0.000	0.000
165	A	265	GLU	-1	-0.898	-0.956	45.850	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	266	ALA	0	0.009	-0.006	47.565	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	267	VAL	0	-0.011	0.001	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	268	ARG	1	1.018	1.004	43.073	0.066	0.066	0.000	0.000	0.000	0.000
169	A	269	LEU	0	-0.029	-0.002	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	270	LYS	1	0.925	0.968	42.269	0.096	0.096	0.000	0.000	0.000	0.000
171	A	271	ILE	0	0.003	-0.002	38.564	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	272	VAL	0	0.051	0.022	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	273	ASN	0	-0.002	0.001	43.777	0.002	0.002	0.000	0.000	0.000	0.000
174	A	274	ALA	0	0.013	0.017	39.943	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	MET	0	-0.016	-0.015	38.378	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.827	0.933	40.844	0.066	0.066	0.000	0.000	0.000	0.000
177	A	277	ALA	0	-0.033	-0.013	42.118	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.035	-0.011	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	279	GLY	0	0.003	0.012	40.241	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	280	LYS	1	0.804	0.912	34.389	0.131	0.131	0.000	0.000	0.000	0.000
181	A	281	PRO	0	-0.016	0.030	39.316	0.002	0.002	0.000	0.000	0.000	0.000
182	A	282	THR	0	-0.003	-0.021	37.462	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	283	VAL	0	-0.018	-0.001	37.645	0.006	0.006	0.000	0.000	0.000	0.000
184	A	284	ALA	0	-0.017	-0.012	37.841	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.021	-0.009	35.870	0.005	0.005	0.000	0.000	0.000	0.000
186	A	286	PHE	0	-0.021	-0.018	38.299	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	287	LEU	0	-0.015	-0.035	35.462	0.005	0.005	0.000	0.000	0.000	0.000
188	A	288	GLY	0	0.023	0.012	40.017	0.001	0.001	0.000	0.000	0.000	0.000
189	A	289	TYR	0	-0.033	-0.014	43.261	0.002	0.002	0.000	0.000	0.000	0.000
190	A	290	THR	0	-0.005	-0.001	45.604	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	291	PRO	0	-0.003	0.002	46.012	0.001	0.001	0.000	0.000	0.000	0.000
192	A	292	ALA	0	-0.009	0.006	48.347	0.002	0.002	0.000	0.000	0.000	0.000
193	A	293	VAL	0	0.047	0.026	50.003	0.002	0.002	0.000	0.000	0.000	0.000
194	A	294	ALA	0	0.029	0.003	48.377	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	295	ARG	1	0.900	0.941	47.061	0.055	0.055	0.000	0.000	0.000	0.000
196	A	296	ASP	-1	-0.895	-0.947	47.433	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	297	GLU	-1	-0.824	-0.914	47.304	-0.069	-0.069	0.000	0.000	0.000	0.000
198	A	298	ASN	0	-0.034	-0.029	41.953	0.005	0.005	0.000	0.000	0.000	0.000
199	A	299	VAL	0	-0.012	-0.010	42.340	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	300	TRP	0	0.022	0.004	42.523	0.004	0.004	0.000	0.000	0.000	0.000
201	A	301	PHE	0	-0.038	-0.030	42.386	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	302	ALA	0	0.021	0.028	40.602	0.003	0.003	0.000	0.000	0.000	0.000
203	A	303	SER	0	-0.066	-0.038	42.282	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	304	SER	0	-0.028	-0.027	40.173	0.000	0.000	0.000	0.000	0.000	0.000
205	A	305	LEU	0	0.016	-0.010	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.851	-0.930	36.513	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	307	GLU	-1	-0.828	-0.898	37.560	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	308	ALA	0	-0.006	-0.025	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	309	ALA	0	0.052	0.029	34.567	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	310	ARG	1	0.970	0.997	36.093	0.049	0.049	0.000	0.000	0.000	0.000
211	A	311	LEU	0	-0.057	-0.039	39.036	0.001	0.001	0.000	0.000	0.000	0.000
212	A	312	ALA	0	0.041	0.019	35.238	0.000	0.000	0.000	0.000	0.000	0.000
213	A	313	CYS	0	0.012	0.012	35.049	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	314	LEU	0	-0.048	-0.004	36.919	0.002	0.002	0.000	0.000	0.000	0.000
215	A	315	LEU	0	-0.001	-0.008	39.168	0.001	0.001	0.000	0.000	0.000	0.000
216	A	316	SER	0	-0.032	-0.039	34.543	0.002	0.002	0.000	0.000	0.000	0.000
217	A	317	ARG	1	0.927	0.932	37.253	0.054	0.054	0.000	0.000	0.000	0.000
218	A	318	VAL	0	-0.039	-0.016	39.177	0.002	0.002	0.000	0.000	0.000	0.000
219	A	319	THR	0	0.003	-0.005	38.137	0.002	0.002	0.000	0.000	0.000	0.000
220	A	320	ALA	0	0.028	0.028	36.701	0.000	0.000	0.000	0.000	0.000	0.000
221	A	321	ARG	1	0.951	0.976	38.362	0.048	0.048	0.000	0.000	0.000	0.000
222	A	322	ARG	1	0.888	0.941	41.510	0.069	0.069	0.000	0.000	0.000	0.000
223	A	323	ASN	0	-0.026	-0.033	37.572	0.005	0.005	0.000	0.000	0.000	0.000
224	A	324	ALA	0	-0.045	-0.008	39.550	0.000	0.000	0.000	0.000	0.000	0.000
225	A	325	ILE	0	-0.073	-0.040	40.918	0.002	0.002	0.000	0.000	0.000	0.000
226	A	326	ALA	0	-0.014	-0.004	43.190	0.001	0.001	0.000	0.000	0.000	0.000
227	A	327	PRO	0	-0.017	0.014	44.861	0.002	0.002	0.000	0.000	0.000	0.000
228	A	328	VAL	0	0.047	-0.007	48.222	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	329	SER	0	-0.071	-0.048	50.352	0.000	0.000	0.000	0.000	0.000	0.000
230	A	330	SER	0	0.056	0.027	54.015	0.001	0.001	0.000	0.000	0.000	0.000
231	A	331	GLY	0	-0.033	-0.024	55.275	0.001	0.001	0.000	0.000	0.000	0.000
232	A	332	PHE	0	-0.035	-0.021	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	333	ILE	0	0.027	0.006	54.088	0.000	0.000	0.000	0.000	0.000	0.000
234	A	334	CYS	0	-0.028	0.001	57.822	0.001	0.001	0.000	0.000	0.000	0.000
235	A	335	GLY	0	0.001	0.003	58.904	0.000	0.000	0.000	0.000	0.000	0.000
236	A	336	LEU	0	-0.003	0.013	59.743	0.001	0.001	0.000	0.000	0.000	0.000
237	A	337	TYR	0	0.018	-0.006	55.921	0.000	0.000	0.000	0.000	0.000	0.000
238	A	338	THR	0	-0.055	-0.034	61.386	0.001	0.001	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.062	0.019	61.831	0.001	0.001	0.000	0.000	0.000	0.000
240	A	340	GLY	0	0.071	0.042	62.187	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	341	THR	0	0.005	-0.011	59.961	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.029	-0.008	56.596	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	343	ALA	0	0.026	0.018	58.570	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	344	ALA	0	0.040	0.012	60.508	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	345	GLU	-1	-0.937	-0.963	54.223	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	346	ALA	0	-0.024	-0.024	55.649	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	347	ALA	0	0.006	0.009	56.702	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	348	GLY	0	0.042	0.023	58.593	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	349	LEU	0	-0.060	-0.040	51.892	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	350	LEU	0	-0.021	-0.015	54.096	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	351	ALA	0	0.019	0.018	55.391	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	352	GLY	0	0.032	0.024	54.838	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	353	HIS	0	-0.117	-0.069	50.446	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	354	LEU	0	-0.043	-0.022	52.726	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	355	GLY	0	-0.035	0.007	55.503	0.000	0.000	0.000	0.000	0.000	0.000
256	A	356	VAL	0	-0.024	-0.023	56.887	0.001	0.001	0.000	0.000	0.000	0.000
257	A	357	GLU	-1	-0.963	-0.988	60.009	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	358	ALA	0	-0.028	-0.015	59.600	0.001	0.001	0.000	0.000	0.000	0.000
259	A	359	ASP	-1	-0.896	-0.944	61.717	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	360	ASP	-1	-0.898	-0.941	64.706	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	361	THR	0	-0.127	-0.060	67.530	0.000	0.000	0.000	0.000	0.000	0.000
262	A	362	HIS	0	-0.039	-0.035	65.233	0.000	0.000	0.000	0.000	0.000	0.000
263	A	363	GLN	0	0.017	0.002	69.568	0.001	0.001	0.000	0.000	0.000	0.000
264	A	364	HIS	0	-0.045	-0.030	71.314	0.000	0.000	0.000	0.000	0.000	0.000
265	A	365	GLY	0	0.099	0.056	68.894	0.000	0.000	0.000	0.000	0.000	0.000
266	A	366	MET	0	-0.091	-0.024	66.787	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	367	MET	0	-0.005	-0.001	63.390	0.000	0.000	0.000	0.000	0.000	0.000
268	A	368	LEU	0	0.023	-0.002	59.618	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	369	ASP	-1	-0.901	-0.963	63.717	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	370	ALA	0	0.031	0.031	61.558	0.000	0.000	0.000	0.000	0.000	0.000
271	A	371	ASP	-1	-0.930	-0.957	60.726	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	372	SER	0	-0.051	-0.044	61.671	0.000	0.000	0.000	0.000	0.000	0.000
273	A	373	HIS	0	-0.006	0.016	57.287	0.001	0.001	0.000	0.000	0.000	0.000
274	A	374	GLN	0	0.017	-0.003	61.005	0.001	0.001	0.000	0.000	0.000	0.000
275	A	375	ILE	0	-0.065	-0.019	58.100	0.000	0.000	0.000	0.000	0.000	0.000
276	A	376	ILE	0	-0.027	-0.028	61.823	0.001	0.001	0.000	0.000	0.000	0.000
277	A	377	ASP	-1	-0.818	-0.912	63.843	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	378	LEU	0	-0.086	-0.054	64.738	0.001	0.001	0.000	0.000	0.000	0.000
279	A	379	GLY	0	-0.027	-0.026	67.175	0.001	0.001	0.000	0.000	0.000	0.000
280	A	380	ASP	-1	-0.845	-0.923	68.605	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	381	ASP	-1	-0.891	-0.959	71.057	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	382	PHE	0	-0.115	-0.046	72.587	0.000	0.000	0.000	0.000	0.000	0.000
283	A	383	TYR	0	-0.045	-0.028	69.399	0.000	0.000	0.000	0.000	0.000	0.000
284	A	384	THR	0	0.009	0.002	71.933	0.001	0.001	0.000	0.000	0.000	0.000
285	A	385	VAL	0	0.018	0.025	74.343	0.001	0.001	0.000	0.000	0.000	0.000
286	A	386	GLY	0	-0.055	-0.036	77.752	0.000	0.000	0.000	0.000	0.000	0.000
287	A	387	ARG	1	0.842	0.928	72.703	0.015	0.015	0.000	0.000	0.000	0.000
288	A	388	PRO	0	0.008	0.001	72.229	0.000	0.000	0.000	0.000	0.000	0.000
289	A	389	HIS	0	0.097	0.061	66.511	0.000	0.000	0.000	0.000	0.000	0.000
290	A	390	PRO	0	0.066	0.031	65.988	0.000	0.000	0.000	0.000	0.000	0.000
291	A	391	MET	0	-0.062	-0.037	62.686	0.000	0.000	0.000	0.000	0.000	0.000
292	A	392	ILE	0	-0.083	-0.027	65.192	0.001	0.001	0.000	0.000	0.000	0.000
293	A	393	ASP	-1	-0.874	-0.916	67.805	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	394	PRO	0	0.007	-0.003	64.369	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	395	THR	0	-0.045	-0.036	66.196	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	396	LEU	0	-0.006	0.000	68.559	0.000	0.000	0.000	0.000	0.000	0.000
297	A	397	ARG	1	0.824	0.907	59.661	0.020	0.020	0.000	0.000	0.000	0.000
298	A	398	ASN	0	0.068	0.018	62.853	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	399	GLN	0	-0.089	-0.037	64.711	0.000	0.000	0.000	0.000	0.000	0.000
300	A	400	LEU	0	-0.003	-0.010	65.812	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	401	ILE	0	-0.011	0.003	59.997	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	402	ALA	0	-0.007	-0.001	62.810	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	403	ASP	-1	-0.822	-0.923	64.263	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	404	LEU	0	-0.033	-0.001	60.378	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	405	GLY	0	0.011	0.009	62.433	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	406	ALA	0	-0.064	-0.025	63.463	0.000	0.000	0.000	0.000	0.000	0.000
307	A	407	LYS	1	0.891	0.945	64.037	0.024	0.024	0.000	0.000	0.000	0.000
308	A	408	PRO	0	0.042	0.026	61.388	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	409	GLN	0	0.068	0.043	60.245	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	410	VAL	0	-0.027	-0.006	59.231	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	411	ARG	1	0.815	0.918	53.539	0.039	0.039	0.000	0.000	0.000	0.000
312	A	412	VAL	0	-0.003	0.004	52.513	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	413	LEU	0	-0.001	0.009	55.094	0.001	0.001	0.000	0.000	0.000	0.000
314	A	414	LEU	0	-0.045	-0.026	52.761	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	415	LEU	0	0.005	-0.015	55.029	0.002	0.002	0.000	0.000	0.000	0.000
316	A	416	ASP	-1	-0.697	-0.844	55.028	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	417	VAL	0	0.011	0.005	55.116	0.001	0.001	0.000	0.000	0.000	0.000
318	A	418	VAL	0	0.015	0.010	56.138	0.000	0.000	0.000	0.000	0.000	0.000
319	A	419	ILE	0	-0.057	-0.011	54.853	0.001	0.001	0.000	0.000	0.000	0.000
320	A	420	GLY	0	0.029	0.017	58.931	0.000	0.000	0.000	0.000	0.000	0.000
321	A	421	PHE	0	-0.041	-0.044	60.424	0.000	0.000	0.000	0.000	0.000	0.000
322	A	422	GLY	0	-0.020	-0.010	63.981	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	423	ALA	0	0.031	0.040	62.338	0.000	0.000	0.000	0.000	0.000	0.000
324	A	424	THR	0	0.011	-0.005	62.712	0.001	0.001	0.000	0.000	0.000	0.000
325	A	425	ALA	0	0.000	-0.004	62.398	0.000	0.000	0.000	0.000	0.000	0.000
326	A	426	ASP	-1	-0.871	-0.949	57.971	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	427	PRO	0	-0.031	-0.008	58.025	0.000	0.000	0.000	0.000	0.000	0.000
328	A	428	ALA	0	0.078	0.045	54.816	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	429	ALA	0	0.075	0.051	56.775	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	430	SER	0	-0.073	-0.042	58.221	0.000	0.000	0.000	0.000	0.000	0.000
331	A	431	LEU	0	0.010	0.006	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	432	VAL	0	0.007	0.004	54.430	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	433	SER	0	-0.032	-0.015	57.145	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	434	ALA	0	-0.035	-0.021	60.062	0.000	0.000	0.000	0.000	0.000	0.000
335	A	435	TRP	0	0.031	0.001	52.118	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	436	GLN	0	0.028	0.019	54.802	0.000	0.000	0.000	0.000	0.000	0.000
337	A	437	LYS	1	0.914	0.960	58.393	0.016	0.016	0.000	0.000	0.000	0.000
338	A	438	ALA	0	0.017	0.014	59.902	0.000	0.000	0.000	0.000	0.000	0.000
339	A	439	CYS	0	-0.050	-0.035	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	440	ALA	0	-0.047	-0.014	58.345	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	441	ALA	0	-0.051	-0.018	60.361	0.000	0.000	0.000	0.000	0.000	0.000
342	A	442	ARG	1	0.739	0.880	58.326	0.030	0.030	0.000	0.000	0.000	0.000
343	A	443	LEU	0	0.011	0.005	59.610	0.000	0.000	0.000	0.000	0.000	0.000
344	A	444	ASP	-1	-0.831	-0.916	54.494	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	445	ASN	0	-0.025	-0.008	54.594	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	446	GLN	0	-0.111	-0.071	56.129	0.000	0.000	0.000	0.000	0.000	0.000
347	A	447	PRO	0	0.079	0.059	52.573	0.002	0.002	0.000	0.000	0.000	0.000
348	A	448	LEU	0	0.008	-0.002	55.036	0.000	0.000	0.000	0.000	0.000	0.000
349	A	449	TYR	0	0.054	0.021	49.960	0.000	0.000	0.000	0.000	0.000	0.000
350	A	450	ALA	0	0.029	0.024	51.952	0.001	0.001	0.000	0.000	0.000	0.000
351	A	451	ILE	0	-0.015	-0.007	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	452	ALA	0	0.017	0.003	50.741	0.001	0.001	0.000	0.000	0.000	0.000
353	A	453	THR	0	-0.008	0.014	50.233	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	454	VAL	0	0.033	0.007	51.156	0.001	0.001	0.000	0.000	0.000	0.000
355	A	455	THR	0	-0.027	-0.008	52.226	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	456	GLY	0	0.073	0.019	53.845	0.001	0.001	0.000	0.000	0.000	0.000
357	A	457	THR	0	-0.075	-0.056	52.442	0.000	0.000	0.000	0.000	0.000	0.000
358	A	458	GLU	-1	-0.760	-0.878	48.976	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	459	ARG	1	0.892	0.948	51.737	0.002	0.002	0.000	0.000	0.000	0.000
360	A	460	ASP	-1	-0.765	-0.866	54.813	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	461	PRO	0	-0.074	-0.049	56.834	0.000	0.000	0.000	0.000	0.000	0.000
362	A	462	GLN	0	0.054	0.010	57.540	0.001	0.001	0.000	0.000	0.000	0.000
363	A	463	CYS	0	-0.076	0.007	52.231	0.000	0.000	0.000	0.000	0.000	0.000
364	A	464	ARG	1	0.891	0.929	48.002	0.019	0.019	0.000	0.000	0.000	0.000
365	A	465	SER	0	-0.023	-0.042	47.268	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	466	GLN	0	0.046	0.016	48.928	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	467	GLN	0	-0.003	0.005	51.247	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	468	ILE	0	-0.010	-0.016	46.647	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	469	ALA	0	0.048	0.031	47.430	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	470	THR	0	-0.018	-0.001	48.392	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	471	LEU	0	-0.072	-0.038	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	472	GLU	-1	-0.917	-0.969	44.533	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	473	ASP	-1	-0.921	-0.946	46.841	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	474	ALA	0	-0.098	-0.049	48.303	0.000	0.000	0.000	0.000	0.000	0.000
375	A	475	GLY	0	-0.019	-0.018	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	476	ILE	0	-0.079	-0.033	49.012	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	477	ALA	0	-0.020	-0.009	46.668	0.000	0.000	0.000	0.000	0.000	0.000
378	A	478	VAL	0	0.017	0.013	46.734	0.001	0.001	0.000	0.000	0.000	0.000
379	A	479	VAL	0	-0.018	0.005	44.906	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	480	SER	0	-0.027	-0.031	44.148	0.002	0.002	0.000	0.000	0.000	0.000
381	A	481	SER	0	-0.016	-0.005	46.739	0.001	0.001	0.000	0.000	0.000	0.000
382	A	482	LEU	0	0.111	0.049	48.870	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	483	PRO	0	0.015	0.012	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	484	GLU	-1	-0.829	-0.907	43.439	-0.050	-0.050	0.000	0.000	0.000	0.000
385	A	485	ALA	0	0.010	0.009	46.899	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	486	THR	0	0.038	-0.004	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	487	LEU	0	-0.024	0.003	45.054	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	488	LEU	0	-0.008	-0.014	44.903	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	489	ALA	0	-0.003	-0.009	47.618	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	490	ALA	0	0.025	0.001	50.487	0.000	0.000	0.000	0.000	0.000	0.000
391	A	491	ALA	0	-0.034	-0.010	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	492	LEU	0	-0.040	-0.030	46.612	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	493	ILE	0	-0.030	0.007	49.443	0.001	0.001	0.000	0.000	0.000	0.000
394	A	494	HIS	0	-0.008	0.005	49.956	0.002	0.002	0.000	0.000	0.000	0.000
395	A	495	PRO	0	-0.019	0.012	49.067	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	496	LEU	0	-0.030	-0.003	42.937	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	497	SER	0	0.016	0.007	44.739	0.002	0.002	0.000	0.000	0.000	0.000
398	A	498	PRO	0	-0.037	-0.021	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	499	ALA	0	-0.017	-0.015	40.145	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	500	ALA	0	0.044	0.034	37.164	0.001	0.001	0.000	0.000	0.000	0.000
401	A	501	GLN	0	-0.045	-0.030	36.864	0.000	0.000	0.000	0.000	0.000	0.000
402	A	502	GLN	0	-0.026	-0.007	28.379	0.003	0.003	0.000	0.000	0.000	0.000
403	A	503	HIS	0	-0.030	-0.023	32.753	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	504	THR	0	0.005	0.010	28.708	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	505	PRO	0	0.012	0.008	27.681	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	506	SER	0	0.087	0.035	24.825	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	507	LEU	0	-0.088	-0.037	21.272	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	508	LEU	0	-0.035	-0.035	22.158	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	509	GLU	-1	-0.890	-0.910	23.208	-0.243	-0.243	0.000	0.000	0.000	0.000
410	A	510	ASN	0	-0.032	-0.024	18.429	-0.038	-0.038	0.000	0.000	0.000	0.000
411	A	511	VAL	0	0.015	0.011	16.502	0.006	0.006	0.000	0.000	0.000	0.000
412	A	512	ALA	0	-0.007	0.027	14.382	-0.089	-0.089	0.000	0.000	0.000	0.000
413	A	513	VAL	0	0.018	0.009	13.350	0.079	0.079	0.000	0.000	0.000	0.000
414	A	514	ILE	0	0.017	0.004	12.928	-0.190	-0.190	0.000	0.000	0.000	0.000
415	A	515	ASN	0	-0.061	-0.050	12.559	0.156	0.156	0.000	0.000	0.000	0.000
416	A	516	ILE	0	0.010	0.007	14.260	-0.040	-0.040	0.000	0.000	0.000	0.000
417	A	517	GLY	0	0.020	0.002	16.449	0.022	0.022	0.000	0.000	0.000	0.000
418	A	518	LEU	0	0.013	-0.002	15.950	-0.019	-0.019	0.000	0.000	0.000	0.000
419	A	519	ARG	1	0.943	0.969	6.525	0.269	0.269	0.000	0.000	0.000	0.000
420	A	520	SER	0	0.006	-0.001	11.065	-0.153	-0.153	0.000	0.000	0.000	0.000
421	A	521	PHE	0	0.075	0.040	12.081	-0.047	-0.047	0.000	0.000	0.000	0.000
422	A	522	ALA	0	0.055	0.023	9.227	-0.056	-0.056	0.000	0.000	0.000	0.000
423	A	523	LEU	0	-0.074	-0.045	6.761	-0.276	-0.276	0.000	0.000	0.000	0.000
424	A	524	GLH	0	-0.032	-0.037	8.193	-0.071	-0.071	0.000	0.000	0.000	0.000
425	A	525	LEU	0	0.032	0.020	10.037	0.030	0.030	0.000	0.000	0.000	0.000
426	A	526	GLN	0	-0.022	-0.018	2.244	-7.765	-6.757	2.078	-1.551	-1.535	-0.024
427	A	527	SER	0	-0.019	-0.002	6.583	0.170	0.170	0.000	0.000	0.000	0.000
428	A	528	ALA	0	-0.030	0.001	8.633	0.126	0.126	0.000	0.000	0.000	0.000
429	A	529	SER	0	-0.047	-0.028	7.621	0.079	0.079	0.000	0.000	0.000	0.000
430	A	530	LYS	1	0.965	0.986	8.688	0.681	0.681	0.000	0.000	0.000	0.000
431	A	531	PRO	0	-0.014	0.005	9.156	-0.374	-0.374	0.000	0.000	0.000	0.000
432	A	532	VAL	0	0.017	0.007	8.401	0.226	0.226	0.000	0.000	0.000	0.000
433	A	533	VAL	0	-0.039	0.003	8.363	-0.557	-0.557	0.000	0.000	0.000	0.000
434	A	534	HIS	0	-0.017	-0.020	9.198	0.190	0.190	0.000	0.000	0.000	0.000
435	A	535	TYR	0	0.008	-0.010	10.842	0.046	0.046	0.000	0.000	0.000	0.000
436	A	536	GLN	0	-0.045	-0.027	11.419	0.054	0.054	0.000	0.000	0.000	0.000
437	A	537	TRP	0	0.091	0.035	14.568	0.031	0.031	0.000	0.000	0.000	0.000
438	A	538	SER	0	-0.030	-0.028	18.341	0.018	0.018	0.000	0.000	0.000	0.000
439	A	539	PRO	0	0.038	0.047	21.138	0.000	0.000	0.000	0.000	0.000	0.000
440	A	540	VAL	0	-0.042	-0.014	23.934	0.019	0.019	0.000	0.000	0.000	0.000
441	A	541	ALA	0	0.014	0.001	23.597	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	542	GLY	0	0.053	0.014	21.830	0.006	0.006	0.000	0.000	0.000	0.000
443	A	543	GLY	0	-0.009	-0.006	22.601	0.013	0.013	0.000	0.000	0.000	0.000
444	A	544	ASN	0	-0.011	0.004	25.169	0.023	0.023	0.000	0.000	0.000	0.000
445	A	545	LYS	1	1.016	0.985	23.334	0.006	0.006	0.000	0.000	0.000	0.000
446	A	546	LYS	1	0.946	0.984	26.006	0.022	0.022	0.000	0.000	0.000	0.000
447	A	547	LEU	0	0.045	0.026	28.288	0.003	0.003	0.000	0.000	0.000	0.000
448	A	548	ALA	0	0.053	0.036	22.991	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	549	ARG	1	0.996	0.988	23.873	-0.015	-0.015	0.000	0.000	0.000	0.000
450	A	550	LEU	0	-0.074	-0.037	25.883	0.005	0.005	0.000	0.000	0.000	0.000
451	A	551	LEU	0	0.023	-0.004	25.634	0.002	0.002	0.000	0.000	0.000	0.000
452	A	552	GLU	-1	-0.920	-0.954	21.475	-0.047	-0.047	0.000	0.000	0.000	0.000
453	A	553	ARG	1	0.894	0.946	24.477	0.023	0.023	0.000	0.000	0.000	0.000
454	A	554	LEU	0	-0.063	-0.035	27.351	0.005	0.005	0.000	0.000	0.000	0.000
455	A	555	GLN	0	-0.006	0.027	24.193	0.004	0.004	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ALA)