FMO DATABASE

FMODB ID: 5JMMZ

Calculation Name: 4YUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XQN6

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	500
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8458046.575403
FMO2-HF: Nuclear repulsion	8270625.986505
FMO2-HF: Total energy	-187420.588898
FMO2-MP2: Total energy	-187969.45816

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:16:LEU)

Summations of interaction energy for fragment #1(A:16:LEU)

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.
-6.475	0.447	2.726	-3.165	-6.48	0.005

Interaction energy analysis for fragmet #1(A:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.010

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	18	THR	0	-0.022	-0.034	3.011	-1.180	1.493	0.057	-1.239	-1.490	0.002
4	A	19	ASP	-1	-0.854	-0.901	5.279	-0.857	-0.765	-0.001	-0.003	-0.088	0.000
5	A	20	LEU	0	0.062	0.024	8.991	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	21	TYR	0	0.026	0.006	11.674	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	22	GLN	0	0.079	0.036	5.821	0.055	0.055	0.000	0.000	0.000	0.000
8	A	23	ALA	0	0.045	0.023	9.337	0.045	0.045	0.000	0.000	0.000	0.000
9	A	24	THR	0	-0.018	-0.013	10.743	0.176	0.176	0.000	0.000	0.000	0.000
10	A	25	MET	0	-0.051	-0.020	12.430	0.051	0.051	0.000	0.000	0.000	0.000
11	A	26	ALA	0	0.011	-0.001	10.727	0.073	0.073	0.000	0.000	0.000	0.000
12	A	27	LEU	0	0.002	0.015	12.875	0.112	0.112	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.014	0.000	15.461	0.069	0.069	0.000	0.000	0.000	0.000
14	A	29	TYR	0	-0.018	-0.024	14.007	0.074	0.074	0.000	0.000	0.000	0.000
15	A	30	TRP	0	-0.059	-0.042	15.814	0.044	0.044	0.000	0.000	0.000	0.000
16	A	31	ARG	1	0.950	0.977	17.699	0.238	0.238	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.040	-0.017	20.423	0.032	0.032	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.012	0.005	21.406	0.017	0.017	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.864	0.913	19.326	0.280	0.280	0.000	0.000	0.000	0.000
20	A	35	ALA	0	-0.026	-0.013	15.413	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.910	0.931	15.353	0.104	0.104	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.738	-0.831	17.694	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	38	ALA	0	-0.007	0.010	17.700	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.011	-0.019	15.828	0.003	0.003	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.794	-0.849	17.111	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	41	PHE	0	-0.011	-0.024	14.317	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.801	-0.905	16.432	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.009	0.018	12.494	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.032	0.021	16.339	0.047	0.047	0.000	0.000	0.000	0.000
30	A	45	PHE	0	0.000	-0.009	18.731	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.974	0.982	20.711	0.213	0.213	0.000	0.000	0.000	0.000
32	A	47	ARG	1	0.925	0.966	23.224	0.129	0.129	0.000	0.000	0.000	0.000
33	A	48	CYS	0	0.068	0.032	24.697	0.001	0.001	0.000	0.000	0.000	0.000
34	A	49	PRO	0	-0.009	0.022	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	50	PHE	0	0.004	-0.029	22.925	0.009	0.009	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.009	0.009	27.779	0.005	0.005	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.026	0.027	29.072	0.004	0.004	0.000	0.000	0.000	0.000
38	A	53	ALA	0	-0.004	-0.031	29.523	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.048	-0.017	26.839	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	55	ALA	0	-0.006	-0.008	21.843	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	LEU	0	-0.019	-0.017	22.464	0.004	0.004	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.019	0.020	19.688	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	58	ALA	0	-0.002	-0.006	17.602	0.023	0.023	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.060	0.026	13.537	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	60	LEU	0	0.001	0.003	12.563	0.037	0.037	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.823	0.875	13.596	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.791	-0.865	9.156	0.522	0.522	0.000	0.000	0.000	0.000
48	A	63	CYS	0	0.007	0.003	8.503	0.205	0.205	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.029	0.018	9.291	0.209	0.209	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.805	0.896	8.855	-0.661	-0.661	0.000	0.000	0.000	0.000
51	A	66	PHE	0	0.003	0.001	2.407	-2.828	-1.529	2.274	-1.094	-2.479	0.004
52	A	67	LEU	0	-0.029	-0.019	6.290	0.605	0.605	0.000	0.000	0.000	0.000
53	A	68	ARG	1	0.965	0.989	8.382	-1.111	-1.111	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.052	-0.010	5.617	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	70	PHE	0	0.028	0.005	3.030	0.045	1.159	0.063	-0.335	-0.843	0.000
56	A	71	ARG	1	0.861	0.952	3.675	-2.312	-1.583	0.012	-0.187	-0.553	-0.001
57	A	72	LEU	0	0.039	-0.022	6.249	-0.288	-0.288	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.822	0.913	4.283	-1.012	-0.843	0.000	-0.020	-0.149	0.000
59	A	74	ASP	-1	-0.811	-0.928	8.029	0.132	0.132	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.003	-0.009	10.262	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.819	-0.861	5.659	0.334	0.334	0.000	0.000	0.000	0.000
62	A	77	VAL	0	-0.043	-0.041	8.288	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.047	-0.021	10.197	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.004	0.036	9.618	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	80	LEU	0	0.020	-0.001	8.145	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	81	ALA	0	0.053	0.012	12.177	0.060	0.060	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.077	-0.042	15.223	0.055	0.055	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.054	-0.025	13.820	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	84	LEU	0	0.005	0.001	15.447	0.005	0.005	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.004	0.010	18.203	0.023	0.023	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.019	0.026	19.909	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.998	-1.001	21.817	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	88	THR	0	-0.011	-0.018	16.924	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	89	ASP	-1	-0.845	-0.958	19.031	-0.181	-0.181	0.000	0.000	0.000	0.000
75	A	90	PRO	0	-0.021	0.028	19.835	0.001	0.001	0.000	0.000	0.000	0.000
76	A	91	ALA	0	0.057	0.050	18.964	0.014	0.014	0.000	0.000	0.000	0.000
77	A	92	PHE	0	-0.046	-0.052	16.670	0.021	0.021	0.000	0.000	0.000	0.000
78	A	93	PHE	0	0.010	-0.003	12.719	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.827	-0.891	12.791	0.001	0.001	0.000	0.000	0.000	0.000
80	A	95	HIS	0	0.077	0.013	12.306	0.073	0.073	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.029	-0.011	8.934	0.005	0.005	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.794	0.890	8.854	0.056	0.056	0.000	0.000	0.000	0.000
83	A	98	ALA	0	-0.009	0.002	10.881	0.098	0.098	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.058	-0.003	6.774	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.828	-0.921	9.893	0.618	0.618	0.000	0.000	0.000	0.000
86	A	101	CYS	0	-0.110	-0.041	7.181	0.046	0.046	0.000	0.000	0.000	0.000
87	A	102	SER	0	0.040	-0.010	9.936	0.018	0.018	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.965	-0.985	13.746	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.026	-0.011	10.517	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.013	-0.007	13.848	0.070	0.070	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.015	-0.005	12.736	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.951	0.978	16.033	0.050	0.050	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.044	0.005	17.345	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	109	LEU	0	0.024	0.036	19.192	0.007	0.007	0.000	0.000	0.000	0.000
95	A	110	PRO	0	0.007	0.018	20.076	0.017	0.017	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.815	-0.924	17.152	0.178	0.178	0.000	0.000	0.000	0.000
97	A	112	GLY	0	-0.017	-0.019	21.068	0.000	0.000	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.012	0.003	23.414	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.007	-0.014	24.033	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.021	0.009	22.867	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	PHE	0	0.027	0.011	24.771	0.001	0.001	0.000	0.000	0.000	0.000
102	A	117	PRO	0	-0.011	0.006	24.406	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.014	-0.014	24.446	0.008	0.008	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.031	-0.006	24.570	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	120	PRO	0	-0.036	-0.015	20.221	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	121	LEU	0	-0.007	-0.007	17.245	0.019	0.019	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.002	-0.014	13.100	0.030	0.030	0.000	0.000	0.000	0.000
108	A	123	GLN	0	-0.061	-0.041	17.149	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.024	0.015	11.312	0.049	0.049	0.000	0.000	0.000	0.000
110	A	125	SER	0	-0.015	-0.032	14.739	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.063	0.020	14.474	0.039	0.039	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.021	0.023	13.457	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.011	-0.004	13.179	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.033	0.001	11.055	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	130	VAL	0	-0.013	-0.013	8.735	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	131	VAL	0	0.023	0.002	8.473	-0.257	-0.257	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.027	-0.005	10.199	0.076	0.076	0.000	0.000	0.000	0.000
118	A	133	LEU	0	-0.007	-0.003	5.546	-0.152	-0.152	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.015	-0.012	4.856	-0.897	-0.897	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.875	-0.941	6.443	-0.574	-0.574	0.000	0.000	0.000	0.000
121	A	136	THR	0	0.007	0.001	5.465	0.330	0.330	0.000	0.000	0.000	0.000
122	A	137	PRO	0	0.002	0.002	2.538	-0.128	0.631	0.322	-0.285	-0.795	0.000
123	A	138	LEU	0	0.029	0.014	5.238	0.486	0.573	-0.001	-0.002	-0.083	0.000
124	A	139	LEU	0	0.037	0.025	8.722	0.189	0.189	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.044	-0.002	7.335	0.234	0.234	0.000	0.000	0.000	0.000
126	A	141	LEU	0	-0.008	-0.009	6.315	0.124	0.124	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.052	0.022	9.702	0.039	0.039	0.000	0.000	0.000	0.000
128	A	143	SER	0	-0.056	-0.026	12.610	0.028	0.028	0.000	0.000	0.000	0.000
129	A	144	TYR	0	-0.036	-0.017	12.395	0.020	0.020	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.028	0.011	13.747	0.017	0.017	0.000	0.000	0.000	0.000
131	A	146	SER	0	0.040	0.014	15.492	0.013	0.013	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.069	-0.006	17.473	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.017	-0.010	17.296	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.004	0.011	19.710	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.016	-0.027	21.690	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ASN	0	-0.016	-0.004	23.029	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.030	0.016	24.103	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.007	0.019	25.823	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.747	0.825	27.600	0.019	0.019	0.000	0.000	0.000	0.000
140	A	155	LEU	0	0.023	0.016	27.205	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.828	0.919	29.964	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	157	LEU	0	-0.076	-0.046	31.685	0.000	0.000	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.031	-0.010	32.750	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.012	0.010	34.049	0.000	0.000	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.000	0.014	35.603	0.000	0.000	0.000	0.000	0.000	0.000
146	A	161	PRO	0	-0.032	-0.011	35.663	0.004	0.004	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.867	-0.957	36.554	0.027	0.027	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.921	0.961	35.858	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.933	0.967	33.161	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	165	LEU	0	0.024	0.033	34.302	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	166	LEU	0	0.026	0.022	30.105	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.760	-0.867	28.597	0.084	0.084	0.000	0.000	0.000	0.000
153	A	168	MET	0	-0.017	0.031	20.132	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	169	GLY	0	0.090	0.019	25.353	0.009	0.009	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.049	-0.045	19.893	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	171	ARG	1	0.991	0.996	23.500	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.933	0.956	18.845	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	173	ALA	0	-0.001	0.019	17.201	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	174	GLN	0	0.000	-0.011	10.733	0.046	0.046	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.020	0.006	13.480	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	176	PRO	0	0.053	0.053	9.327	0.002	0.002	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.815	-0.911	8.642	0.671	0.671	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.003	-0.010	10.864	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	179	GLY	0	0.026	-0.002	13.392	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.024	0.045	12.169	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.001	-0.010	11.515	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.035	0.017	14.669	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.010	-0.013	17.525	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.019	-0.007	16.708	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	185	TYR	0	-0.026	-0.063	13.619	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	186	SER	0	0.024	0.001	19.426	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	187	TYR	0	-0.017	0.008	22.205	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	188	LEU	0	-0.009	-0.008	20.184	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	189	GLY	0	0.022	-0.003	23.362	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	GLY	0	-0.001	0.015	25.104	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.013	-0.001	25.772	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.814	-0.885	27.631	0.064	0.064	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.102	-0.072	26.846	0.006	0.006	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.045	-0.016	22.921	0.002	0.002	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.090	0.034	24.743	0.001	0.001	0.000	0.000	0.000	0.000
181	A	196	ASN	0	-0.059	-0.032	18.031	0.023	0.023	0.000	0.000	0.000	0.000
182	A	197	VAL	0	0.112	0.044	20.982	0.004	0.004	0.000	0.000	0.000	0.000
183	A	198	LEU	0	-0.020	-0.005	15.448	0.008	0.008	0.000	0.000	0.000	0.000
184	A	199	ALA	0	0.009	-0.005	18.067	0.024	0.024	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.033	0.024	19.121	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.076	-0.030	19.866	0.018	0.018	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.028	-0.006	14.754	0.009	0.009	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.820	0.887	12.783	-0.374	-0.374	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.037	0.038	19.944	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	205	VAL	0	-0.072	-0.034	21.040	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	206	PRO	0	0.023	0.017	23.946	0.002	0.002	0.000	0.000	0.000	0.000
192	A	207	VAL	0	0.015	-0.005	24.598	0.002	0.002	0.000	0.000	0.000	0.000
193	A	208	ALA	0	-0.048	-0.026	27.188	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	209	GLY	0	0.044	0.017	28.586	0.002	0.002	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.028	-0.022	29.610	0.006	0.006	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.020	0.026	32.210	0.000	0.000	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.003	-0.026	31.990	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	HIS	0	0.042	0.009	33.765	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.009	-0.005	32.248	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	PHE	0	-0.039	-0.005	35.118	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	VAL	0	0.076	0.036	36.630	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.022	-0.017	38.176	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	218	SER	0	-0.122	-0.053	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	219	PHE	0	0.005	0.016	39.818	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	SER	0	0.017	-0.003	43.447	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.014	0.001	46.695	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.081	-0.028	48.109	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.914	-0.962	47.356	0.037	0.037	0.000	0.000	0.000	0.000
209	A	224	VAL	0	0.006	-0.010	45.850	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	PRO	0	0.007	0.008	47.448	0.002	0.002	0.000	0.000	0.000	0.000
211	A	226	PRO	0	-0.037	-0.006	44.733	0.000	0.000	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.819	-0.940	46.328	0.047	0.047	0.000	0.000	0.000	0.000
213	A	228	PRO	0	-0.048	0.002	46.871	0.001	0.001	0.000	0.000	0.000	0.000
214	A	229	MET	0	-0.072	-0.034	49.171	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.001	0.013	46.117	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	ALA	0	0.035	0.002	47.899	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.058	0.032	49.694	0.001	0.001	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.039	-0.008	48.428	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.007	0.011	49.823	0.001	0.001	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.007	-0.035	51.950	0.002	0.002	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.946	-0.951	52.144	0.047	0.047	0.000	0.000	0.000	0.000
222	A	237	GLY	0	-0.002	0.001	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	238	PRO	0	-0.034	-0.014	54.312	0.001	0.001	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.012	-0.001	52.006	0.000	0.000	0.000	0.000	0.000	0.000
225	A	240	VAL	0	-0.027	-0.036	52.885	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	ASP	-1	-0.797	-0.921	52.222	0.036	0.036	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.034	-0.015	47.245	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.033	0.024	50.366	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.022	0.003	51.797	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	245	LYS	1	0.797	0.889	54.010	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	246	ALA	0	0.025	0.006	51.090	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	247	GLN	0	-0.055	-0.026	53.151	0.000	0.000	0.000	0.000	0.000	0.000
233	A	248	VAL	0	0.024	0.006	55.847	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	249	TRP	0	-0.026	-0.020	55.143	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.014	-0.008	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	251	GLU	-1	-0.951	-0.973	56.086	0.020	0.020	0.000	0.000	0.000	0.000
237	A	252	GLN	0	0.003	-0.002	59.144	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	253	VAL	0	-0.020	0.003	53.859	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	254	CYS	0	-0.036	-0.019	56.678	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	255	ALA	0	-0.008	0.004	58.374	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	256	HIS	0	-0.010	-0.005	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.060	-0.036	53.909	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	GLY	0	-0.041	0.006	58.626	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	259	LEU	0	-0.082	-0.043	54.934	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.026	-0.013	59.229	0.000	0.000	0.000	0.000	0.000	0.000
246	A	261	VAL	0	0.058	0.006	57.954	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	GLN	0	-0.007	-0.008	56.875	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.843	-0.893	54.953	0.014	0.014	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.004	0.013	51.847	0.000	0.000	0.000	0.000	0.000	0.000
250	A	265	HIS	0	0.047	0.045	46.715	0.001	0.001	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.025	-0.008	49.334	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	GLY	0	0.037	0.017	46.542	0.001	0.001	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.756	-0.887	44.096	0.030	0.030	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.881	0.952	44.949	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.049	0.022	45.922	0.002	0.002	0.000	0.000	0.000	0.000
256	A	271	ALA	0	-0.019	0.011	41.065	0.003	0.003	0.000	0.000	0.000	0.000
257	A	272	PHE	0	-0.105	-0.055	41.972	0.003	0.003	0.000	0.000	0.000	0.000
258	A	273	VAL	0	0.053	0.023	43.409	0.003	0.003	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.003	0.002	41.704	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	TYR	0	0.003	-0.015	35.721	0.004	0.004	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.031	-0.018	40.423	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	LEU	0	0.011	0.001	43.143	0.001	0.001	0.000	0.000	0.000	0.000
263	A	278	ALA	0	-0.043	-0.002	38.067	0.002	0.002	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.082	-0.043	34.198	0.005	0.005	0.000	0.000	0.000	0.000
265	A	280	PRO	0	0.054	0.036	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.906	0.937	41.468	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	282	ALA	0	-0.024	-0.016	37.997	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	PHE	0	0.044	0.032	39.045	0.002	0.002	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.059	-0.036	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	GLY	0	0.066	0.035	40.433	0.001	0.001	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.046	-0.012	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	287	LEU	0	0.007	-0.008	40.177	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.765	-0.898	40.066	0.024	0.024	0.000	0.000	0.000	0.000
274	A	289	THR	0	-0.017	0.002	39.797	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	290	TYR	0	0.008	0.012	41.840	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.034	-0.002	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	292	VAL	0	0.080	0.033	44.736	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	TRP	0	-0.062	-0.023	47.218	0.002	0.002	0.000	0.000	0.000	0.000
279	A	294	ARG	1	0.913	0.912	50.911	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	295	SER	0	-0.013	-0.019	48.003	0.000	0.000	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.057	0.043	46.055	0.001	0.001	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.038	-0.029	46.750	0.002	0.002	0.000	0.000	0.000	0.000
283	A	298	PRO	0	0.036	0.019	48.755	0.001	0.001	0.000	0.000	0.000	0.000
284	A	299	ASN	0	0.039	0.021	47.979	0.000	0.000	0.000	0.000	0.000	0.000
285	A	300	PHE	0	-0.001	-0.004	44.053	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	LEU	0	-0.028	-0.015	47.595	0.001	0.001	0.000	0.000	0.000	0.000
287	A	302	ALA	0	0.017	0.014	50.826	0.000	0.000	0.000	0.000	0.000	0.000
288	A	303	VAL	0	-0.014	-0.014	46.334	0.001	0.001	0.000	0.000	0.000	0.000
289	A	304	ALA	0	-0.080	-0.057	47.558	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	LEU	0	-0.006	0.020	48.914	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.057	0.048	51.468	0.000	0.000	0.000	0.000	0.000	0.000
292	A	307	LEU	0	-0.017	-0.021	45.362	0.001	0.001	0.000	0.000	0.000	0.000
293	A	308	GLY	0	0.016	0.017	50.032	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	309	GLU	-1	-0.835	-0.891	51.740	0.030	0.030	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.071	-0.032	50.658	0.000	0.000	0.000	0.000	0.000	0.000
296	A	311	GLY	0	-0.006	0.002	51.879	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	TYR	0	-0.101	-0.054	45.873	0.003	0.003	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.959	0.973	46.171	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	314	ALA	0	0.000	0.014	44.367	0.003	0.003	0.000	0.000	0.000	0.000
300	A	315	VAL	0	-0.013	-0.018	38.933	0.000	0.000	0.000	0.000	0.000	0.000
301	A	316	GLY	0	-0.031	-0.015	39.918	0.000	0.000	0.000	0.000	0.000	0.000
302	A	317	VAL	0	-0.002	0.009	40.910	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.828	0.881	32.531	-0.043	-0.043	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.014	0.019	39.281	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	320	ASP	-1	-0.756	-0.831	35.042	0.036	0.036	0.000	0.000	0.000	0.000
306	A	321	SER	0	-0.053	-0.034	37.582	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	GLY	0	0.046	0.017	39.990	0.001	0.001	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.830	-0.890	42.002	0.006	0.006	0.000	0.000	0.000	0.000
309	A	324	LEU	0	0.037	0.015	38.275	0.001	0.001	0.000	0.000	0.000	0.000
310	A	325	LEU	0	0.014	-0.004	42.698	0.002	0.002	0.000	0.000	0.000	0.000
311	A	326	GLN	0	-0.014	0.013	44.427	0.001	0.001	0.000	0.000	0.000	0.000
312	A	327	GLN	0	-0.002	-0.027	43.591	0.001	0.001	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.025	0.011	43.803	0.001	0.001	0.000	0.000	0.000	0.000
314	A	329	GLN	0	0.044	0.020	45.885	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.854	-0.902	49.194	0.013	0.013	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.004	-0.013	45.382	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.782	0.872	44.469	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.800	0.887	50.120	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	334	VAL	0	0.016	0.014	51.536	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	PHE	0	0.019	0.003	45.930	0.001	0.001	0.000	0.000	0.000	0.000
321	A	336	ARG	1	0.950	0.979	51.950	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	337	ALA	0	-0.052	-0.041	54.592	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	ALA	0	0.019	0.007	54.056	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	ALA	0	0.019	0.023	53.730	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	ALA	0	-0.020	-0.010	55.579	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	GLN	0	-0.040	0.005	59.227	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	PHE	0	-0.042	-0.044	56.521	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	GLN	0	-0.046	-0.006	58.681	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	VAL	0	-0.013	-0.016	52.936	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	PRO	0	0.039	0.004	53.806	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	TRP	0	0.019	0.000	48.293	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	-0.016	-0.002	48.900	0.001	0.001	0.000	0.000	0.000	0.000
333	A	348	GLU	-1	-0.895	-0.941	49.269	0.024	0.024	0.000	0.000	0.000	0.000
334	A	349	SER	0	-0.064	-0.042	46.670	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	VAL	0	-0.034	0.004	44.086	0.002	0.002	0.000	0.000	0.000	0.000
336	A	351	LEU	0	-0.027	0.004	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	352	ILE	0	0.005	-0.006	41.400	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	VAL	0	-0.032	-0.014	34.882	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	VAL	0	0.047	0.019	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	355	SER	0	-0.051	-0.061	32.597	0.005	0.005	0.000	0.000	0.000	0.000
341	A	356	ASN	0	-0.026	-0.007	32.577	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	357	ASN	0	0.067	0.036	32.562	0.001	0.001	0.000	0.000	0.000	0.000
343	A	358	ILE	0	-0.079	-0.038	27.749	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.857	-0.946	30.667	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	360	GLU	-1	-0.809	-0.863	30.861	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.955	-0.969	33.758	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	362	ALA	0	-0.005	-0.007	36.093	0.002	0.002	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.042	-0.031	32.537	0.002	0.002	0.000	0.000	0.000	0.000
349	A	364	ALA	0	0.007	-0.002	36.480	0.002	0.002	0.000	0.000	0.000	0.000
350	A	365	ARG	1	0.864	0.933	39.256	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	366	LEU	0	-0.033	-0.013	37.368	0.002	0.002	0.000	0.000	0.000	0.000
352	A	367	ALA	0	0.001	0.017	37.768	0.003	0.003	0.000	0.000	0.000	0.000
353	A	368	GLN	0	-0.039	-0.023	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.855	-0.957	42.846	0.005	0.005	0.000	0.000	0.000	0.000
355	A	370	GLY	0	-0.082	-0.030	46.107	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	SER	0	-0.043	-0.030	42.179	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.824	-0.910	45.190	0.023	0.023	0.000	0.000	0.000	0.000
358	A	373	VAL	0	-0.036	0.007	38.909	0.003	0.003	0.000	0.000	0.000	0.000
359	A	374	ASN	0	-0.013	-0.020	39.894	0.001	0.001	0.000	0.000	0.000	0.000
360	A	375	VAL	0	0.003	-0.001	33.893	0.002	0.002	0.000	0.000	0.000	0.000
361	A	376	ILE	0	0.020	0.010	33.662	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	377	GLY	0	-0.024	-0.001	30.649	0.004	0.004	0.000	0.000	0.000	0.000
363	A	378	ILE	0	-0.088	-0.037	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	390	SER	0	0.017	-0.008	18.331	0.017	0.017	0.000	0.000	0.000	0.000
365	A	391	LEU	0	0.033	0.014	18.550	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	392	GLY	0	-0.025	-0.009	19.323	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	393	GLY	0	-0.003	-0.004	16.772	0.006	0.006	0.000	0.000	0.000	0.000
368	A	394	VAL	0	-0.012	-0.004	16.580	-0.050	-0.050	0.000	0.000	0.000	0.000
369	A	395	TYR	0	0.041	0.001	10.905	0.069	0.069	0.000	0.000	0.000	0.000
370	A	396	LYS	1	0.849	0.929	15.209	0.458	0.458	0.000	0.000	0.000	0.000
371	A	397	LEU	0	0.007	0.030	16.907	0.022	0.022	0.000	0.000	0.000	0.000
372	A	398	VAL	0	0.044	0.021	18.301	0.013	0.013	0.000	0.000	0.000	0.000
373	A	399	ALA	0	-0.001	-0.007	20.374	0.026	0.026	0.000	0.000	0.000	0.000
374	A	400	VAL	0	0.004	-0.001	19.226	-0.030	-0.030	0.000	0.000	0.000	0.000
375	A	401	GLY	0	0.019	0.031	21.722	0.009	0.009	0.000	0.000	0.000	0.000
376	A	402	GLY	0	0.001	-0.008	23.937	0.009	0.009	0.000	0.000	0.000	0.000
377	A	403	GLN	0	0.063	0.059	25.228	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.009	-0.005	25.187	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	405	ARG	1	0.829	0.904	22.286	0.183	0.183	0.000	0.000	0.000	0.000
380	A	406	MET	0	0.048	0.022	24.801	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	LYS	1	0.824	0.911	20.604	0.275	0.275	0.000	0.000	0.000	0.000
382	A	408	LEU	0	0.055	0.042	26.372	0.010	0.010	0.000	0.000	0.000	0.000
383	A	416	THR	0	-0.029	-0.027	23.022	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.022	0.008	24.785	0.002	0.002	0.000	0.000	0.000	0.000
385	A	418	PRO	0	0.041	0.030	24.741	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	419	GLY	0	0.001	0.001	25.109	0.011	0.011	0.000	0.000	0.000	0.000
387	A	420	SER	0	-0.066	-0.039	22.562	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	421	LYS	1	0.809	0.884	23.353	0.149	0.149	0.000	0.000	0.000	0.000
389	A	422	ALA	0	0.007	0.013	24.838	0.005	0.005	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.011	-0.005	25.881	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	424	PHE	0	0.020	0.001	27.825	0.010	0.010	0.000	0.000	0.000	0.000
392	A	425	ARG	1	0.773	0.855	26.937	0.011	0.011	0.000	0.000	0.000	0.000
393	A	426	LEU	0	-0.030	0.000	32.135	0.005	0.005	0.000	0.000	0.000	0.000
394	A	427	LEU	0	-0.006	-0.023	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	428	GLY	0	-0.013	0.018	37.641	0.000	0.000	0.000	0.000	0.000	0.000
396	A	429	SER	0	0.045	-0.005	40.472	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	430	ASP	-1	-0.865	-0.898	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	431	GLY	0	-0.067	-0.050	39.006	0.001	0.001	0.000	0.000	0.000	0.000
399	A	432	SER	0	-0.023	-0.020	36.933	0.000	0.000	0.000	0.000	0.000	0.000
400	A	433	PRO	0	-0.025	-0.026	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	434	LEU	0	-0.005	0.004	35.867	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	435	MET	0	-0.029	-0.002	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	436	ASP	-1	-0.745	-0.799	28.489	-0.030	-0.030	0.000	0.000	0.000	0.000
404	A	437	MET	0	-0.034	-0.031	31.508	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	438	LEU	0	-0.054	-0.042	26.880	0.000	0.000	0.000	0.000	0.000	0.000
406	A	439	GLN	0	0.032	-0.004	29.236	0.003	0.003	0.000	0.000	0.000	0.000
407	A	440	LEU	0	-0.001	0.011	28.806	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	441	ALA	0	0.014	-0.007	26.102	0.007	0.007	0.000	0.000	0.000	0.000
409	A	442	GLU	-1	-0.917	-0.949	28.241	-0.047	-0.047	0.000	0.000	0.000	0.000
410	A	443	GLU	-1	-0.863	-0.897	31.532	-0.045	-0.045	0.000	0.000	0.000	0.000
411	A	444	PRO	0	0.019	0.003	33.368	0.003	0.003	0.000	0.000	0.000	0.000
412	A	445	VAL	0	0.004	0.013	32.572	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	446	PRO	0	0.032	0.032	34.552	0.003	0.003	0.000	0.000	0.000	0.000
414	A	447	GLN	0	-0.094	-0.069	37.250	0.005	0.005	0.000	0.000	0.000	0.000
415	A	448	ALA	0	0.079	0.047	39.643	0.002	0.002	0.000	0.000	0.000	0.000
416	A	449	GLY	0	-0.082	-0.029	42.438	0.001	0.001	0.000	0.000	0.000	0.000
417	A	450	GLN	0	-0.012	-0.013	42.581	0.001	0.001	0.000	0.000	0.000	0.000
418	A	451	GLU	-1	-0.870	-0.935	38.359	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	452	LEU	0	0.039	0.021	41.640	0.000	0.000	0.000	0.000	0.000	0.000
420	A	453	ARG	1	0.909	0.936	37.201	0.038	0.038	0.000	0.000	0.000	0.000
421	A	454	VAL	0	0.035	0.041	38.078	0.001	0.001	0.000	0.000	0.000	0.000
422	A	455	TRP	0	-0.018	-0.032	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	456	PRO	0	0.047	0.014	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	457	PRO	0	-0.049	-0.027	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	458	GLY	0	-0.005	0.005	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	459	ALA	0	0.010	-0.008	38.209	0.000	0.000	0.000	0.000	0.000	0.000
427	A	460	GLN	0	0.008	0.016	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	461	GLU	-1	-0.948	-0.980	42.984	-0.038	-0.038	0.000	0.000	0.000	0.000
429	A	462	PRO	0	-0.029	-0.003	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	463	CYS	0	-0.004	0.017	41.454	0.002	0.002	0.000	0.000	0.000	0.000
431	A	464	THR	0	0.000	-0.020	43.279	0.001	0.001	0.000	0.000	0.000	0.000
432	A	465	VAL	0	-0.013	-0.014	40.233	0.001	0.001	0.000	0.000	0.000	0.000
433	A	466	ARG	1	0.951	0.968	43.060	0.011	0.011	0.000	0.000	0.000	0.000
434	A	467	PRO	0	0.000	0.017	39.069	0.001	0.001	0.000	0.000	0.000	0.000
435	A	468	ALA	0	-0.015	0.010	41.137	0.002	0.002	0.000	0.000	0.000	0.000
436	A	469	GLN	0	-0.041	-0.033	37.791	0.005	0.005	0.000	0.000	0.000	0.000
437	A	470	VAL	0	0.034	-0.002	34.426	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	471	GLU	-1	-0.877	-0.930	31.351	0.012	0.012	0.000	0.000	0.000	0.000
439	A	472	PRO	0	-0.001	0.010	28.831	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	473	LEU	0	-0.025	-0.009	25.562	0.007	0.007	0.000	0.000	0.000	0.000
441	A	474	LEU	0	-0.050	-0.023	20.038	0.011	0.011	0.000	0.000	0.000	0.000
442	A	475	ARG	1	0.847	0.877	22.435	-0.077	-0.077	0.000	0.000	0.000	0.000
443	A	476	LEU	0	-0.034	-0.019	20.188	0.003	0.003	0.000	0.000	0.000	0.000
444	A	477	CYS	0	0.000	0.013	17.564	0.022	0.022	0.000	0.000	0.000	0.000
445	A	478	LEU	0	-0.034	-0.020	12.701	0.037	0.037	0.000	0.000	0.000	0.000
446	A	479	GLN	0	0.009	0.002	17.322	-0.054	-0.054	0.000	0.000	0.000	0.000
447	A	480	GLN	0	-0.006	-0.007	17.123	0.018	0.018	0.000	0.000	0.000	0.000
448	A	481	GLY	0	0.021	0.019	14.235	0.009	0.009	0.000	0.000	0.000	0.000
449	A	482	GLN	0	-0.007	0.002	15.182	0.086	0.086	0.000	0.000	0.000	0.000
450	A	483	LEU	0	0.019	0.002	15.116	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	484	CYS	0	-0.043	-0.026	18.582	-0.019	-0.019	0.000	0.000	0.000	0.000
452	A	485	GLU	-1	-0.808	-0.872	21.254	0.086	0.086	0.000	0.000	0.000	0.000
453	A	486	PRO	0	-0.028	0.002	21.182	0.026	0.026	0.000	0.000	0.000	0.000
454	A	487	LEU	0	-0.023	-0.008	16.075	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	488	PRO	0	0.092	0.057	20.660	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	489	SER	0	0.017	0.019	21.300	0.021	0.021	0.000	0.000	0.000	0.000
457	A	490	LEU	0	-0.006	-0.018	19.228	-0.013	-0.013	0.000	0.000	0.000	0.000
458	A	491	ALA	0	0.013	0.003	23.044	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	492	GLU	-1	-0.813	-0.903	25.591	0.115	0.115	0.000	0.000	0.000	0.000
460	A	493	SER	0	-0.004	-0.017	22.478	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	494	ARG	1	0.864	0.938	24.585	-0.091	-0.091	0.000	0.000	0.000	0.000
462	A	495	ALA	0	-0.013	-0.002	26.211	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	496	LEU	0	0.055	0.031	25.731	-0.008	-0.008	0.000	0.000	0.000	0.000
464	A	497	ALA	0	0.040	0.052	25.567	-0.010	-0.010	0.000	0.000	0.000	0.000
465	A	498	GLN	0	-0.059	-0.033	27.626	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	499	LEU	0	0.000	0.007	30.840	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	500	SER	0	-0.016	-0.022	29.200	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	501	LEU	0	-0.043	-0.029	28.584	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	502	SER	0	-0.106	-0.056	32.153	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	503	ARG	1	0.955	0.973	34.873	-0.020	-0.020	0.000	0.000	0.000	0.000
471	A	504	LEU	0	0.023	0.037	31.630	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	505	SER	0	0.080	0.042	35.309	0.001	0.001	0.000	0.000	0.000	0.000
473	A	506	PRO	0	0.062	0.013	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	507	GLU	-1	-0.884	-0.937	38.431	-0.025	-0.025	0.000	0.000	0.000	0.000
475	A	508	HIS	1	0.839	0.917	33.360	0.025	0.025	0.000	0.000	0.000	0.000
476	A	509	ARG	1	0.912	0.958	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	510	ARG	1	0.842	0.916	34.212	0.028	0.028	0.000	0.000	0.000	0.000
478	A	511	LEU	0	0.045	0.038	32.336	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	512	ARG	1	0.991	0.994	33.484	0.022	0.022	0.000	0.000	0.000	0.000
480	A	513	SER	0	0.018	0.008	35.383	0.002	0.002	0.000	0.000	0.000	0.000
481	A	514	PRO	0	0.027	0.038	32.907	0.003	0.003	0.000	0.000	0.000	0.000
482	A	515	ALA	0	0.002	-0.012	35.999	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	516	GLN	0	-0.021	-0.018	33.055	0.002	0.002	0.000	0.000	0.000	0.000
484	A	517	TYR	0	-0.046	-0.053	30.659	0.004	0.004	0.000	0.000	0.000	0.000
485	A	518	GLN	0	0.001	0.006	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	519	VAL	0	-0.002	0.000	28.675	0.004	0.004	0.000	0.000	0.000	0.000
487	A	520	VAL	0	-0.048	-0.024	32.023	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	521	LEU	0	0.005	0.011	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	522	SER	0	0.033	-0.011	33.619	0.003	0.003	0.000	0.000	0.000	0.000
490	A	523	GLU	-1	-0.881	-0.956	35.613	-0.045	-0.045	0.000	0.000	0.000	0.000
491	A	524	ARG	1	0.903	0.947	34.638	0.042	0.042	0.000	0.000	0.000	0.000
492	A	525	LEU	0	-0.032	-0.013	29.289	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	526	GLN	0	0.009	-0.015	33.006	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	527	ALA	0	-0.023	0.006	35.346	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	528	LEU	0	-0.052	-0.014	29.760	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	529	VAL	0	-0.026	-0.018	30.836	-0.008	-0.008	0.000	0.000	0.000	0.000
497	A	530	ASN	0	-0.054	-0.005	33.078	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	531	SER	0	-0.056	-0.014	35.503	0.004	0.004	0.000	0.000	0.000	0.000
499	A	532	LEU	0	0.017	0.004	33.637	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	533	CYS	0	0.039	0.002	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:16:LEU)