FMO DATABASE

FMODB ID: YV412

Calculation Name: 5MLK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MLK

Chain ID: A

ChEMBL ID:

UniProt ID: P96890

Base Structure: X-ray

Registration Date: 2023-09-23

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8198482.141686
FMO2-HF: Nuclear repulsion	8028978.050978
FMO2-HF: Total energy	-169504.090707
FMO2-MP2: Total energy	-170008.742251

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:10:ALA)

Summations of interaction energy for fragment #1(A:10: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.
-6.093	-2.892	0.431	-1.632	-1.999	0.005

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.009

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	12	ILE	0	0.004	-0.002	3.814	-1.089	1.467	-0.024	-1.358	-1.173	0.006
4	A	13	SER	0	-0.068	-0.039	6.388	0.197	0.197	0.000	0.000	0.000	0.000
5	A	14	LYS	1	0.831	0.924	8.413	0.347	0.347	0.000	0.000	0.000	0.000
6	A	15	VAL	0	0.002	0.004	9.865	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.003	0.017	11.841	0.085	0.085	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.011	-0.018	14.136	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	18	ALA	0	-0.003	0.007	16.638	0.046	0.046	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.061	-0.056	18.221	0.029	0.029	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.868	0.903	21.512	0.142	0.142	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.015	0.008	24.738	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.728	-0.857	25.947	-0.232	-0.232	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.007	0.018	21.087	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.035	0.021	21.060	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.014	0.006	21.274	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.778	0.868	21.519	0.329	0.329	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.002	-0.012	16.416	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.001	0.006	18.003	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.908	0.952	19.497	0.209	0.209	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.072	0.049	17.832	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.022	-0.014	15.304	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.891	0.936	16.288	0.228	0.228	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.932	-0.962	19.042	-0.316	-0.316	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.077	-0.039	14.257	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.046	-0.014	14.910	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.072	-0.042	10.509	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.032	-0.012	12.909	0.040	0.040	0.000	0.000	0.000	0.000
29	A	38	SER	0	-0.010	-0.033	13.798	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.002	-0.011	14.765	0.042	0.042	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.005	0.008	17.177	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.013	0.001	18.746	0.019	0.019	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.018	0.007	21.509	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.045	0.033	25.204	0.011	0.011	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.853	-0.929	27.895	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.037	-0.018	31.192	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.778	-0.808	28.258	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.012	0.005	29.031	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.939	-0.967	29.982	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.031	-0.007	28.147	0.001	0.001	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.009	-0.007	28.662	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	HIS	0	0.006	-0.022	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.041	-0.008	23.813	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.773	0.842	24.927	0.112	0.112	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.063	-0.012	23.793	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.004	0.010	19.857	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.817	-0.863	18.414	-0.256	-0.256	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.834	-0.908	17.340	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.013	0.002	20.298	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.034	-0.017	18.912	0.022	0.022	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.001	0.008	22.300	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.013	-0.011	21.064	0.006	0.006	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.008	0.013	24.838	0.011	0.011	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.015	-0.017	28.147	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.033	-0.053	30.631	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.013	-0.038	31.881	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	66	SER	0	0.062	0.027	27.746	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.014	-0.001	27.050	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.808	-0.855	28.000	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.007	-0.020	25.795	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.031	-0.052	22.611	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.039	-0.019	22.128	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.856	-0.921	23.416	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.030	-0.006	19.308	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	74	ALA	0	0.007	0.010	18.992	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.829	0.901	19.895	0.070	0.070	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.010	0.003	16.199	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.014	-0.002	13.889	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	78	ASP	-1	-0.821	-0.898	15.520	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	79	ALA	0	-0.010	0.003	17.873	0.009	0.009	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.013	0.017	12.265	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	81	ALA	0	-0.010	-0.007	13.452	0.007	0.007	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.767	0.869	14.707	0.072	0.072	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.030	-0.019	15.010	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	84	GLY	0	-0.026	-0.011	12.560	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.044	-0.017	10.822	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	86	ASN	0	0.037	0.016	4.157	0.018	0.069	-0.001	-0.008	-0.042	0.000
78	A	87	ALA	0	0.010	0.013	5.888	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.014	0.010	8.160	0.173	0.173	0.000	0.000	0.000	0.000
80	A	89	HIS	0	0.010	0.010	11.531	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.021	0.017	13.834	0.070	0.070	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.013	0.017	16.654	0.052	0.052	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.046	-0.060	19.132	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.001	0.000	21.863	0.015	0.015	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.006	-0.032	21.972	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.009	0.014	18.981	0.011	0.011	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.017	0.001	17.756	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.792	-0.895	18.106	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	98	ASN	0	0.002	0.009	19.250	0.030	0.030	0.000	0.000	0.000	0.000
90	A	99	ALA	0	0.045	0.016	17.507	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.827	-0.909	16.804	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	101	PHE	0	-0.026	-0.008	15.583	0.010	0.010	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.037	0.016	13.444	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.088	-0.065	12.201	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.022	0.019	12.963	0.039	0.039	0.000	0.000	0.000	0.000
96	A	105	VAL	0	-0.036	-0.021	9.373	0.030	0.030	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.024	-0.014	8.020	0.003	0.003	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.882	-0.930	8.902	0.213	0.213	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.083	-0.030	11.186	0.087	0.087	0.000	0.000	0.000	0.000
100	A	109	GLY	0	-0.048	-0.018	7.024	0.074	0.074	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.067	-0.020	5.649	0.001	0.001	0.000	0.000	0.000	0.000
102	A	111	ILE	0	-0.009	-0.019	2.631	-0.755	-0.161	0.456	-0.266	-0.784	-0.001
103	A	112	TRP	0	0.012	0.001	5.665	0.223	0.223	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.049	-0.027	8.988	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.002	-0.012	10.571	0.156	0.156	0.000	0.000	0.000	0.000
106	A	115	PRO	0	-0.030	0.009	11.637	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	116	SER	0	0.041	0.011	12.720	0.029	0.029	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.075	0.015	12.651	0.022	0.022	0.000	0.000	0.000	0.000
109	A	118	GLN	0	-0.036	-0.029	15.877	0.027	0.027	0.000	0.000	0.000	0.000
110	A	119	SER	0	0.055	0.033	17.111	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.037	-0.004	15.799	0.017	0.017	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.818	0.896	18.378	0.104	0.104	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.855	-0.922	21.721	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.042	-0.041	20.710	0.008	0.008	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.010	0.022	23.725	0.002	0.002	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.835	-0.879	25.147	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.856	0.920	27.918	0.120	0.120	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.026	0.016	30.944	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.022	-0.024	26.061	0.005	0.005	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.030	0.019	27.328	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.854	0.912	28.286	0.073	0.073	0.000	0.000	0.000	0.000
122	A	131	HIS	0	-0.046	-0.025	30.352	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.032	-0.012	24.122	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.015	0.002	28.120	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.008	-0.010	30.116	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.869	0.929	25.767	0.088	0.088	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.005	0.016	27.731	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.083	-0.045	29.598	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.001	0.018	30.955	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	139	PRO	0	-0.016	0.007	32.888	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.022	0.007	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.012	0.003	37.410	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.006	0.001	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.056	0.007	40.395	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.026	-0.007	40.409	0.001	0.001	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.021	0.003	37.259	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.833	-0.904	35.827	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.040	-0.042	36.226	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.017	0.008	39.090	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.818	0.870	42.538	0.025	0.025	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.007	-0.002	44.600	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.039	0.013	47.412	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.888	-0.948	49.527	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.819	-0.888	45.168	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.026	-0.006	45.820	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	VAL	0	0.010	0.003	48.061	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.022	0.017	50.259	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	PHE	0	-0.014	-0.008	44.289	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.000	-0.013	48.644	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.967	-0.977	50.660	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.970	-0.955	48.871	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	161	TYR	0	-0.120	-0.083	46.649	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLY	0	-0.027	0.005	49.641	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.062	-0.008	49.764	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.034	-0.027	48.191	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.022	0.005	46.046	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.024	-0.015	42.012	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	ILE	0	-0.004	0.008	42.546	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.834	0.900	36.550	0.082	0.082	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.065	0.031	35.787	0.003	0.003	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.024	-0.015	34.803	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	171	HIS	1	0.783	0.863	31.344	0.058	0.058	0.000	0.000	0.000	0.000
163	A	172	GLY	0	0.075	0.031	31.498	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.012	0.010	31.431	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.042	0.009	33.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	GLY	0	-0.019	-0.010	34.022	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	LYS	1	0.882	0.944	33.628	0.086	0.086	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.051	0.030	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.076	-0.031	39.166	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.817	0.900	41.165	0.053	0.053	0.000	0.000	0.000	0.000
171	A	180	VAL	0	-0.006	-0.005	44.807	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.002	0.014	46.775	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.770	0.813	48.977	0.051	0.051	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.030	-0.031	52.537	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	ILE	0	0.082	0.020	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.900	-0.949	55.016	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.840	-0.884	52.386	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.017	-0.004	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.012	-0.008	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.911	-0.952	50.881	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.023	0.012	48.205	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	191	TYR	0	0.015	-0.002	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.809	-0.872	45.879	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	193	SER	0	0.010	-0.015	46.488	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.039	-0.011	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.032	0.022	41.869	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.812	0.894	41.779	0.036	0.036	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.833	-0.907	41.440	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.012	-0.006	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.034	-0.036	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	200	ALA	0	-0.044	-0.017	38.144	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.084	-0.028	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	PHE	0	-0.003	-0.013	32.479	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.016	0.029	33.302	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.816	0.888	31.417	0.050	0.050	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.066	0.033	36.434	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.794	-0.887	36.042	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.024	-0.005	37.777	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.036	-0.022	35.267	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	VAL	0	0.015	0.014	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.748	-0.859	37.980	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.995	1.002	42.200	0.059	0.059	0.000	0.000	0.000	0.000
203	A	212	TYR	0	-0.018	-0.008	42.487	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.003	-0.003	40.889	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.736	-0.851	44.098	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.809	0.899	45.326	0.060	0.060	0.000	0.000	0.000	0.000
207	A	216	PRO	0	0.017	0.031	40.610	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.832	0.882	39.199	0.100	0.100	0.000	0.000	0.000	0.000
209	A	218	HIS	0	-0.005	0.003	31.631	0.009	0.009	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.013	-0.016	33.880	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	GLH	0	-0.021	-0.030	29.324	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	ALA	0	0.021	0.003	27.885	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.023	0.004	21.683	0.013	0.013	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.012	-0.008	20.845	0.007	0.007	0.000	0.000	0.000	0.000
215	A	224	ILE	0	-0.002	0.002	17.124	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	225	ALA	0	0.002	0.012	17.021	0.034	0.034	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.661	-0.821	12.565	-0.569	-0.569	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.046	-0.042	6.672	0.296	0.296	0.000	0.000	0.000	0.000
219	A	228	HIS	0	-0.097	-0.062	9.640	0.252	0.252	0.000	0.000	0.000	0.000
220	A	229	GLY	0	-0.008	0.009	14.052	0.064	0.064	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.080	-0.044	15.880	0.092	0.092	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.013	-0.010	17.732	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.010	0.023	20.391	0.031	0.031	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.055	-0.029	22.465	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	234	ALA	0	-0.005	-0.009	23.409	0.009	0.009	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.052	0.024	25.354	0.012	0.012	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.037	-0.026	28.427	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	237	ARG	1	0.805	0.882	25.603	0.227	0.227	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.784	-0.844	32.408	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	239	CYS	0	-0.021	-0.009	31.711	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.020	-0.031	35.436	0.004	0.004	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.006	0.023	38.813	0.006	0.006	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.012	-0.027	35.579	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.907	0.953	38.558	0.082	0.082	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.835	0.895	39.154	0.066	0.066	0.000	0.000	0.000	0.000
236	A	245	TYR	0	0.003	0.006	35.290	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.028	0.007	33.997	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.782	0.886	29.710	0.170	0.170	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.002	0.001	34.882	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	VAL	0	0.008	-0.002	36.523	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.781	-0.868	32.014	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.769	-0.848	34.763	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.011	0.032	31.890	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	253	PRO	0	0.074	0.014	33.457	0.002	0.002	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.011	0.021	34.380	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.001	0.010	36.216	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	PHE	0	0.033	0.017	39.771	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	LEU	0	-0.007	0.012	37.005	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.010	-0.015	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	259	ASP	-1	-0.852	-0.940	38.759	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	260	PHE	0	-0.034	-0.021	37.966	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	261	GLN	0	0.029	0.020	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.903	0.961	34.730	0.112	0.112	0.000	0.000	0.000	0.000
254	A	263	LYS	1	0.879	0.929	33.557	0.100	0.100	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.805	-0.901	33.224	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	265	ILE	0	-0.024	0.010	31.162	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.036	-0.047	29.263	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.838	-0.909	28.350	-0.137	-0.137	0.000	0.000	0.000	0.000
259	A	268	SER	0	-0.035	-0.026	28.706	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	269	ALA	0	0.030	0.023	26.325	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	270	LYS	1	0.872	0.917	24.001	0.174	0.174	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.767	0.874	23.941	0.104	0.104	0.000	0.000	0.000	0.000
263	A	272	ILE	0	0.025	0.011	24.975	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	CYS	0	-0.041	-0.014	20.505	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.872	0.923	20.583	0.192	0.192	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.870	-0.905	21.593	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	276	ALA	0	-0.059	-0.026	21.463	0.013	0.013	0.000	0.000	0.000	0.000
268	A	277	HIS	0	-0.057	-0.025	14.646	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	278	TYR	0	-0.054	-0.030	16.580	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	279	HIS	0	-0.005	-0.004	11.001	0.057	0.057	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.016	0.002	14.450	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	281	ALA	0	-0.007	-0.018	15.294	0.034	0.034	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.076	0.058	18.300	0.026	0.026	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.076	-0.056	20.871	0.010	0.010	0.000	0.000	0.000	0.000
275	A	284	VAL	0	-0.002	0.024	24.597	0.007	0.007	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.751	-0.878	27.030	-0.158	-0.158	0.000	0.000	0.000	0.000
277	A	286	TYR	0	-0.017	-0.034	29.806	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.012	0.000	33.792	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	VAL	0	-0.024	-0.017	37.444	0.000	0.000	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.019	0.016	40.035	0.002	0.002	0.000	0.000	0.000	0.000
281	A	290	GLN	0	-0.028	-0.036	43.559	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.897	-0.939	45.722	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	292	GLY	0	-0.033	-0.016	43.516	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.012	0.001	41.369	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	ILE	0	0.009	0.000	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.020	0.002	37.138	0.006	0.006	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.005	-0.013	28.343	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.058	-0.018	32.326	0.008	0.008	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.845	-0.925	28.663	-0.135	-0.135	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.013	0.010	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.066	-0.019	24.172	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	THR	0	0.083	0.035	18.319	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	302	ARG	1	0.816	0.918	18.464	0.177	0.177	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.018	0.017	18.876	0.016	0.016	0.000	0.000	0.000	0.000
295	A	304	GLN	0	-0.031	-0.040	20.556	0.018	0.018	0.000	0.000	0.000	0.000
296	A	305	VAL	0	0.020	0.009	24.308	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.698	-0.813	26.530	-0.188	-0.188	0.000	0.000	0.000	0.000
298	A	307	HIS	0	-0.068	-0.044	23.375	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	308	PRO	0	0.063	0.035	25.795	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.010	0.011	27.599	0.003	0.003	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.007	0.008	26.229	0.007	0.007	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.768	-0.844	22.757	-0.323	-0.323	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.878	-0.933	26.694	-0.201	-0.201	0.000	0.000	0.000	0.000
304	A	313	THR	0	-0.099	-0.049	30.165	0.008	0.008	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.002	-0.002	26.694	0.009	0.009	0.000	0.000	0.000	0.000
306	A	315	GLY	0	-0.023	0.005	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.030	-0.019	21.222	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.772	-0.869	19.979	-0.407	-0.407	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.000	-0.025	19.472	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	319	VAL	0	-0.003	0.006	16.407	-0.053	-0.053	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.004	-0.005	15.438	-0.110	-0.110	0.000	0.000	0.000	0.000
312	A	321	GLN	0	-0.038	-0.036	14.566	-0.158	-0.158	0.000	0.000	0.000	0.000
313	A	322	GLN	0	0.024	0.020	13.645	-0.071	-0.071	0.000	0.000	0.000	0.000
314	A	323	PHE	0	0.014	0.007	10.724	-0.179	-0.179	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.885	0.951	9.580	0.327	0.327	0.000	0.000	0.000	0.000
316	A	325	ILE	0	-0.019	-0.006	9.519	-0.241	-0.241	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.006	0.006	7.637	-0.110	-0.110	0.000	0.000	0.000	0.000
318	A	327	ASN	0	-0.020	-0.003	5.224	-1.472	-1.472	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.005	0.016	5.243	-0.582	-0.582	0.000	0.000	0.000	0.000
320	A	329	GLU	-1	-0.879	-0.906	6.927	-0.970	-0.970	0.000	0.000	0.000	0.000
321	A	330	LYS	1	0.912	0.956	9.768	0.413	0.413	0.000	0.000	0.000	0.000
322	A	331	LEU	0	-0.017	-0.013	13.126	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	332	ASP	-1	-0.880	-0.933	16.020	-0.494	-0.494	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.030	-0.004	17.843	0.043	0.043	0.000	0.000	0.000	0.000
325	A	334	THR	0	0.003	-0.012	20.804	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.989	-0.991	22.976	-0.152	-0.152	0.000	0.000	0.000	0.000
327	A	336	ASP	-1	-0.751	-0.853	25.534	-0.215	-0.215	0.000	0.000	0.000	0.000
328	A	337	PRO	0	-0.003	0.025	25.473	0.012	0.012	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.034	-0.026	28.293	0.011	0.011	0.000	0.000	0.000	0.000
330	A	339	PRO	0	-0.014	0.005	31.694	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.935	0.955	32.780	0.146	0.146	0.000	0.000	0.000	0.000
332	A	341	GLY	0	-0.013	-0.001	34.602	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	342	HIS	0	-0.043	-0.044	36.242	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	ALA	0	0.017	0.000	33.430	0.002	0.002	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.052	-0.027	35.511	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.798	-0.926	30.335	-0.185	-0.185	0.000	0.000	0.000	0.000
337	A	346	PHE	0	-0.027	-0.024	34.579	0.007	0.007	0.000	0.000	0.000	0.000
338	A	347	ARG	1	0.864	0.921	29.935	0.153	0.153	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.028	-0.010	34.852	0.010	0.010	0.000	0.000	0.000	0.000
340	A	349	ASN	0	0.036	0.001	35.161	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	350	GLY	0	0.020	-0.001	37.074	0.005	0.005	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.870	-0.918	37.659	-0.097	-0.097	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.737	-0.867	41.445	-0.064	-0.064	0.000	0.000	0.000	0.000
344	A	353	ALA	0	0.013	0.012	44.893	0.002	0.002	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.052	0.043	46.153	0.002	0.002	0.000	0.000	0.000	0.000
346	A	355	ARG	1	0.769	0.851	47.874	0.060	0.060	0.000	0.000	0.000	0.000
347	A	356	ASN	0	-0.016	-0.020	46.675	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	357	PHE	0	0.008	-0.005	41.669	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	358	LEU	0	-0.010	0.014	41.848	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	359	PRO	0	0.046	0.023	39.080	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ALA	0	-0.045	-0.030	41.193	0.004	0.004	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.037	-0.012	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	GLY	0	0.033	0.021	40.949	0.004	0.004	0.000	0.000	0.000	0.000
354	A	363	PRO	0	-0.008	0.004	40.792	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	VAL	0	0.047	0.018	37.506	0.001	0.001	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.021	-0.015	40.733	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	366	LYS	1	0.810	0.887	42.793	0.069	0.069	0.000	0.000	0.000	0.000
358	A	367	PHE	0	0.023	0.004	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	368	HIS	0	-0.041	-0.026	39.804	0.000	0.000	0.000	0.000	0.000	0.000
360	A	369	PRO	0	0.001	0.015	36.500	0.002	0.002	0.000	0.000	0.000	0.000
361	A	370	PRO	0	0.023	0.027	38.442	0.002	0.002	0.000	0.000	0.000	0.000
362	A	371	SER	0	-0.006	-0.016	38.223	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.036	0.018	38.860	0.006	0.006	0.000	0.000	0.000	0.000
364	A	373	PRO	0	-0.011	-0.022	38.774	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	374	GLY	0	0.043	0.007	37.408	0.004	0.004	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.062	0.002	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.792	0.868	25.449	0.235	0.235	0.000	0.000	0.000	0.000
368	A	377	VAL	0	-0.026	-0.019	32.526	0.005	0.005	0.000	0.000	0.000	0.000
369	A	378	ASP	-1	-0.812	-0.872	26.939	-0.230	-0.230	0.000	0.000	0.000	0.000
370	A	379	SER	0	0.002	-0.024	29.656	0.007	0.007	0.000	0.000	0.000	0.000
371	A	380	GLY	0	0.023	0.004	28.958	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.064	-0.022	29.829	0.006	0.006	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.832	-0.891	33.008	-0.119	-0.119	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.018	-0.009	35.613	0.003	0.003	0.000	0.000	0.000	0.000
375	A	384	GLY	0	0.002	0.007	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	385	SER	0	0.010	0.011	35.002	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	386	VAL	0	0.006	-0.003	36.205	0.004	0.004	0.000	0.000	0.000	0.000
378	A	387	ILE	0	-0.020	0.008	35.430	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	388	GLY	0	0.054	0.025	36.324	0.006	0.006	0.000	0.000	0.000	0.000
380	A	389	GLY	0	-0.013	-0.026	37.024	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.022	-0.004	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.029	-0.024	29.240	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	392	ASP	-1	-0.872	-0.939	30.405	-0.130	-0.130	0.000	0.000	0.000	0.000
384	A	393	SER	0	-0.029	-0.029	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	394	MET	0	-0.034	0.008	29.985	0.005	0.005	0.000	0.000	0.000	0.000
386	A	395	LEU	0	-0.025	-0.013	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	396	ALA	0	-0.021	-0.020	31.700	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.808	0.911	26.611	0.223	0.223	0.000	0.000	0.000	0.000
389	A	398	LEU	0	-0.025	-0.006	32.729	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.017	0.002	30.160	0.002	0.002	0.000	0.000	0.000	0.000
391	A	400	VAL	0	-0.020	-0.016	34.089	0.003	0.003	0.000	0.000	0.000	0.000
392	A	401	HIS	0	-0.008	-0.007	34.581	0.003	0.003	0.000	0.000	0.000	0.000
393	A	402	GLY	0	0.022	-0.002	36.740	0.006	0.006	0.000	0.000	0.000	0.000
394	A	403	ALA	0	-0.020	-0.019	38.751	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.839	-0.914	40.631	-0.093	-0.093	0.000	0.000	0.000	0.000
396	A	405	ARG	1	0.796	0.858	41.197	0.097	0.097	0.000	0.000	0.000	0.000
397	A	406	ALA	0	0.012	0.012	42.161	0.001	0.001	0.000	0.000	0.000	0.000
398	A	407	GLU	-1	-0.813	-0.889	42.514	-0.099	-0.099	0.000	0.000	0.000	0.000
399	A	408	ALA	0	-0.004	-0.004	39.570	0.000	0.000	0.000	0.000	0.000	0.000
400	A	409	LEU	0	0.024	0.009	41.463	0.000	0.000	0.000	0.000	0.000	0.000
401	A	410	ALA	0	-0.055	-0.026	43.862	0.002	0.002	0.000	0.000	0.000	0.000
402	A	411	ARG	1	0.783	0.864	39.653	0.111	0.111	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.035	0.028	41.006	0.000	0.000	0.000	0.000	0.000	0.000
404	A	413	ARG	1	0.877	0.934	42.369	0.080	0.080	0.000	0.000	0.000	0.000
405	A	414	ARG	1	0.790	0.900	41.676	0.099	0.099	0.000	0.000	0.000	0.000
406	A	415	ALA	0	0.034	0.014	40.590	0.002	0.002	0.000	0.000	0.000	0.000
407	A	416	LEU	0	0.035	0.003	40.589	0.000	0.000	0.000	0.000	0.000	0.000
408	A	417	ASN	0	-0.079	-0.018	43.420	0.004	0.004	0.000	0.000	0.000	0.000
409	A	418	GLU	-1	-0.859	-0.924	43.414	-0.089	-0.089	0.000	0.000	0.000	0.000
410	A	419	PHE	0	-0.021	-0.006	36.931	0.000	0.000	0.000	0.000	0.000	0.000
411	A	420	GLY	0	0.000	0.007	42.812	0.004	0.004	0.000	0.000	0.000	0.000
412	A	421	VAL	0	-0.020	-0.011	40.022	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	422	GLU	-1	-0.840	-0.897	42.972	-0.063	-0.063	0.000	0.000	0.000	0.000
414	A	423	GLY	0	-0.016	-0.018	43.922	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	424	LEU	0	-0.027	-0.011	39.663	0.002	0.002	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.001	0.011	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	426	THR	0	0.025	0.005	40.437	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.004	0.012	39.281	0.004	0.004	0.000	0.000	0.000	0.000
419	A	428	ILE	0	0.029	0.016	40.619	0.000	0.000	0.000	0.000	0.000	0.000
420	A	429	PRO	0	-0.015	-0.014	43.056	0.000	0.000	0.000	0.000	0.000	0.000
421	A	430	PHE	0	0.041	0.017	40.959	0.002	0.002	0.000	0.000	0.000	0.000
422	A	431	HIS	0	0.002	-0.011	38.464	0.003	0.003	0.000	0.000	0.000	0.000
423	A	432	ARG	1	0.863	0.911	43.254	0.079	0.079	0.000	0.000	0.000	0.000
424	A	433	ALA	0	-0.009	0.005	46.315	0.002	0.002	0.000	0.000	0.000	0.000
425	A	434	VAL	0	0.028	0.018	42.790	0.001	0.001	0.000	0.000	0.000	0.000
426	A	435	VAL	0	-0.009	0.001	42.975	0.000	0.000	0.000	0.000	0.000	0.000
427	A	436	SER	0	-0.055	-0.033	45.638	0.000	0.000	0.000	0.000	0.000	0.000
428	A	437	ASP	-1	-0.811	-0.898	48.223	-0.064	-0.064	0.000	0.000	0.000	0.000
429	A	438	PRO	0	0.010	-0.013	49.036	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	439	ALA	0	0.021	0.023	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	440	PHE	0	0.046	0.014	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	441	ILE	0	-0.062	-0.024	45.483	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	442	GLY	0	-0.016	-0.001	47.426	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	443	ASP	-1	-0.859	-0.938	49.139	-0.062	-0.062	0.000	0.000	0.000	0.000
435	A	444	ALA	0	-0.037	-0.019	48.552	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	445	ASN	0	-0.101	-0.070	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	446	GLY	0	0.020	0.011	46.285	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	447	PHE	0	-0.053	-0.012	40.948	0.002	0.002	0.000	0.000	0.000	0.000
439	A	448	SER	0	-0.015	-0.018	47.203	0.002	0.002	0.000	0.000	0.000	0.000
440	A	449	VAL	0	-0.037	0.002	42.752	0.002	0.002	0.000	0.000	0.000	0.000
441	A	450	HIS	0	-0.015	-0.033	42.568	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	451	THR	0	0.011	0.008	38.597	0.002	0.002	0.000	0.000	0.000	0.000
443	A	452	ARG	1	0.896	0.961	41.284	0.067	0.067	0.000	0.000	0.000	0.000
444	A	453	TRP	0	-0.009	0.026	44.415	0.001	0.001	0.000	0.000	0.000	0.000
445	A	454	ILE	0	0.031	0.009	41.284	0.003	0.003	0.000	0.000	0.000	0.000
446	A	455	GLU	-1	-0.866	-0.937	44.409	-0.067	-0.067	0.000	0.000	0.000	0.000
447	A	456	THR	0	-0.089	-0.064	46.727	0.003	0.003	0.000	0.000	0.000	0.000
448	A	457	GLU	-1	-0.801	-0.875	49.142	-0.061	-0.061	0.000	0.000	0.000	0.000
449	A	458	TRP	0	-0.018	0.015	47.286	0.001	0.001	0.000	0.000	0.000	0.000
450	A	459	ASN	0	0.003	-0.001	49.966	0.002	0.002	0.000	0.000	0.000	0.000
451	A	460	ASN	0	-0.030	-0.018	49.263	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	461	THR	0	0.004	-0.008	51.648	0.002	0.002	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.074	-0.032	48.129	0.000	0.000	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.916	-0.954	51.401	-0.048	-0.048	0.000	0.000	0.000	0.000
455	A	464	PRO	0	-0.053	-0.028	50.615	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	465	PHE	0	-0.022	0.008	47.612	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)