FMO DATABASE

FMODB ID: 3794L

Calculation Name: 5E5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E5B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

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	OptAll
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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7851862.3335
FMO2-HF: Nuclear repulsion	7680182.036528
FMO2-HF: Total energy	-171680.296972
FMO2-MP2: Total energy	-172177.34705

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:2: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.
0.219	1.814	-0.009	-0.764	-0.821	0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	THR	0	0.036	0.018	3.878	0.126	1.721	-0.009	-0.764	-0.821	0.005
4	A	5	LEU	0	-0.016	0.014	5.904	0.358	0.358	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.830	-0.919	8.479	-0.585	-0.585	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.873	0.912	6.969	1.162	1.162	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.756	-0.856	12.587	-0.281	-0.281	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.040	-0.025	15.064	0.052	0.052	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.053	0.021	14.047	0.058	0.058	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.031	-0.036	14.595	0.032	0.032	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.836	0.906	17.727	0.386	0.386	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.775	0.874	17.983	0.380	0.380	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.021	0.009	19.223	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.985	1.014	21.193	0.168	0.168	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.790	0.881	23.853	0.202	0.202	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.001	0.006	23.363	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.021	-0.027	23.177	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.083	-0.027	26.994	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.006	-0.026	29.401	0.010	0.010	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.071	-0.025	27.541	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.933	0.957	29.705	0.076	0.076	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.768	0.880	32.760	0.083	0.083	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.019	0.025	34.749	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.823	-0.894	36.174	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.860	-0.947	36.465	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.795	-0.900	34.277	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.021	-0.030	29.227	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.031	0.007	34.332	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.029	-0.031	37.411	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.021	0.014	31.127	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.707	-0.833	33.665	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.057	0.033	28.470	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.024	0.005	25.676	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.014	-0.010	25.573	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.000	0.000	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.037	-0.022	21.967	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.006	0.012	19.420	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.010	0.000	20.544	0.016	0.016	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.016	-0.007	20.233	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.782	-0.894	20.240	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.953	-0.979	20.772	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.951	-0.966	22.813	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.074	-0.018	18.343	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.024	0.013	21.831	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.080	-0.074	23.853	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.024	0.014	24.506	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.797	0.887	24.226	0.103	0.103	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.029	-0.050	22.604	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.020	0.003	19.678	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.020	0.024	19.290	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.033	0.011	20.338	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.001	-0.011	16.182	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.011	-0.010	15.795	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.054	-0.022	16.424	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.012	0.002	16.664	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.010	-0.026	11.646	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.006	0.008	11.465	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.055	-0.043	8.616	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	60	GLH	0	-0.007	-0.034	13.151	0.041	0.041	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.090	-0.055	11.065	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.105	0.047	14.667	0.027	0.027	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.854	-0.923	16.144	0.105	0.105	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.117	-0.059	15.576	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.010	0.003	18.189	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.056	-0.027	17.955	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.047	0.025	20.626	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.022	-0.017	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	CYS	0	0.017	0.011	24.465	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.814	-0.910	26.625	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.837	-0.904	27.800	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.774	0.854	23.350	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.009	0.015	19.102	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.002	-0.002	19.822	0.016	0.016	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.004	-0.002	14.577	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.019	0.001	17.432	0.024	0.024	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.071	0.037	13.822	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.030	0.003	12.849	0.029	0.029	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.912	0.918	12.534	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.993	0.993	7.877	-1.086	-1.086	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.870	0.944	7.865	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.038	0.026	9.934	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.819	-0.910	6.270	0.711	0.711	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.045	-0.016	5.279	0.036	0.036	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.077	0.032	6.344	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.823	0.900	8.177	-0.611	-0.611	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.049	-0.016	4.804	-0.267	-0.267	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.007	0.018	8.285	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.036	0.033	11.942	0.016	0.016	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.031	-0.004	11.106	0.019	0.019	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.078	0.029	13.137	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.785	0.878	10.164	0.149	0.149	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.053	0.038	15.897	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.055	-0.035	15.908	0.014	0.014	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.834	-0.921	18.088	-0.109	-0.109	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.109	-0.066	18.582	0.035	0.035	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.017	-0.021	18.015	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.040	-0.020	19.839	0.023	0.023	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.087	-0.036	22.733	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.020	-0.018	21.459	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.001	0.028	22.666	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.021	0.020	20.104	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.015	-0.004	15.065	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.003	0.007	17.401	0.022	0.022	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.049	-0.028	12.172	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.009	0.000	16.346	0.021	0.021	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.012	-0.021	15.108	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.822	0.920	17.000	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.785	-0.885	18.005	0.328	0.328	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.909	0.942	15.546	-0.308	-0.308	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.013	0.011	21.140	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.816	-0.904	24.120	0.135	0.135	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.009	0.002	25.550	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.026	-0.041	22.319	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.894	0.932	25.295	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.067	0.038	26.139	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.021	-0.020	22.102	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.041	0.008	24.016	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.772	-0.864	26.377	0.043	0.043	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.856	0.924	23.619	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.029	-0.008	22.660	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.012	-0.005	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.822	-0.907	29.747	0.019	0.019	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.030	0.020	26.936	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.061	-0.034	27.847	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.735	0.855	30.423	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.876	-0.922	29.738	0.012	0.012	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.013	-0.004	30.169	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.854	0.909	32.113	0.040	0.040	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.078	-0.035	35.128	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.005	0.031	34.739	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.826	0.884	35.822	0.010	0.010	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.812	0.892	36.040	0.019	0.019	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.021	0.023	30.559	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.013	0.005	30.888	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.010	-0.014	28.810	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.062	0.023	24.638	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.023	0.003	29.852	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.814	0.892	31.130	0.064	0.064	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.773	-0.851	26.189	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.893	0.946	28.651	0.034	0.034	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.049	0.028	23.452	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.069	0.050	25.612	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.069	0.018	24.616	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.905	-0.952	25.521	0.080	0.080	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.012	-0.004	20.135	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.040	0.034	22.222	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.851	0.919	26.076	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.013	-0.013	26.951	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.033	0.018	25.629	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.025	-0.028	27.741	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.818	-0.883	30.744	0.030	0.030	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.115	-0.048	30.008	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.049	0.017	28.923	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.005	-0.009	31.886	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.851	0.921	35.252	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.808	-0.893	33.747	0.021	0.021	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.044	-0.007	36.877	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.012	0.001	32.519	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.802	-0.882	36.750	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.885	0.929	32.341	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.013	0.014	34.536	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.796	-0.879	32.820	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.027	0.020	28.181	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.046	-0.069	30.457	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.032	-0.009	31.135	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.013	0.002	31.483	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.021	0.034	26.241	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.030	0.021	28.279	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.048	-0.063	29.647	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.045	-0.012	26.665	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.016	0.013	24.126	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.014	0.005	26.175	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.043	-0.013	28.173	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.758	0.870	24.065	0.200	0.200	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.722	-0.829	20.360	-0.310	-0.310	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.792	-0.921	23.958	-0.238	-0.238	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.025	-0.001	20.142	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.738	-0.844	20.612	-0.276	-0.276	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.026	0.012	21.964	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.003	0.003	21.948	0.037	0.037	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.024	0.008	17.768	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.025	0.026	21.942	0.015	0.015	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.875	0.936	25.467	0.250	0.250	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.836	0.939	21.874	0.273	0.273	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.065	0.040	24.301	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.050	0.030	25.618	0.018	0.018	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.061	-0.029	26.820	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.019	0.008	23.335	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.006	-0.017	27.856	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.004	-0.024	30.455	0.015	0.015	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.885	-0.920	29.164	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.053	0.020	29.129	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.014	-0.006	32.131	0.010	0.010	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.050	-0.055	35.358	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.825	0.899	32.793	0.128	0.128	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.012	0.019	34.336	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.022	0.011	36.061	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.887	0.939	37.712	0.076	0.076	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.861	-0.945	39.799	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.822	0.877	39.323	0.058	0.058	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.029	-0.029	41.301	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.052	-0.026	43.657	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.847	-0.906	41.562	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.044	-0.023	42.866	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.047	-0.025	46.851	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.899	-0.954	49.329	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.068	-0.029	49.139	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.865	-0.937	51.135	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.791	-0.844	45.818	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.744	0.850	49.305	0.034	0.034	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.007	0.017	42.735	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.902	0.941	43.857	0.030	0.030	0.000	0.000	0.000	0.000
213	A	214	HIS	0	0.077	0.041	42.358	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.004	-0.013	39.315	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.786	0.899	37.249	0.046	0.046	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.056	0.040	38.423	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.000	-0.009	36.019	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.767	-0.871	33.927	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.030	-0.027	33.460	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.020	-0.015	32.526	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.941	-0.987	30.075	-0.087	-0.087	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.910	0.955	28.795	0.050	0.050	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.012	0.014	29.112	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.040	-0.029	24.753	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.886	-0.943	24.522	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.800	-0.888	25.039	-0.099	-0.099	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.853	0.895	19.342	0.274	0.274	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.750	0.878	25.020	0.084	0.084	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.011	-0.001	27.871	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.039	0.027	22.280	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.031	0.007	24.139	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	0.016	22.524	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.018	-0.007	19.530	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.844	-0.885	16.208	-0.330	-0.330	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.110	0.050	18.124	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.037	-0.019	15.031	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.123	-0.086	14.658	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.032	-0.028	17.389	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.803	-0.889	21.135	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.020	0.005	23.384	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.134	-0.044	26.478	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.013	-0.017	28.182	0.007	0.007	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.059	0.034	30.880	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.004	0.014	32.048	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.033	0.006	34.946	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.020	-0.012	38.295	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.006	-0.007	41.572	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.015	-0.007	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.080	0.044	48.635	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.001	-0.012	52.271	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.111	-0.042	49.158	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.022	-0.023	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.020	-0.030	44.425	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.014	0.034	43.394	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.863	0.935	40.544	0.052	0.052	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.071	0.021	35.234	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.051	-0.030	35.507	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.020	0.005	37.382	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.061	0.032	35.841	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.032	-0.008	38.385	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.793	-0.861	40.397	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.951	0.958	41.090	0.033	0.033	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.020	-0.017	45.258	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	HIS	0	-0.015	-0.015	46.566	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.024	0.007	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	HIS	0	-0.014	-0.006	47.659	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PHE	0	0.007	0.007	49.488	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.084	0.036	51.109	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.045	-0.009	50.063	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.047	0.023	44.524	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.044	-0.008	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	CYS	0	-0.038	-0.021	39.912	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.017	-0.009	37.468	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	MET	0	0.043	0.018	31.902	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.036	0.001	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.015	0.020	24.870	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.926	0.935	22.145	0.178	0.178	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.009	0.014	18.496	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.927	0.947	13.838	0.656	0.656	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.036	0.014	17.362	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.066	-0.062	18.703	0.025	0.025	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.061	-0.021	22.503	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	SER	0	0.002	-0.007	26.056	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.001	-0.022	29.035	0.006	0.006	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.008	0.013	32.486	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.006	-0.003	35.485	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.746	0.848	38.852	0.094	0.094	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.052	0.007	41.845	0.002	0.002	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.011	0.027	42.207	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.056	-0.039	46.079	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	VAL	0	0.059	0.034	49.913	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.856	-0.920	52.352	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.053	-0.008	52.620	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.031	-0.016	55.439	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.016	-0.024	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.750	-0.856	58.658	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.009	0.008	53.568	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.019	-0.032	54.027	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.894	-0.924	54.455	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.010	-0.004	54.369	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.016	-0.025	46.058	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.036	-0.052	50.252	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.026	0.018	51.607	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.007	0.002	46.722	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.063	-0.033	45.806	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.049	-0.019	47.525	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.004	0.002	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	GLN	0	-0.018	-0.006	40.792	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.888	-0.951	44.390	-0.085	-0.085	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.869	-0.922	45.918	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.011	-0.009	41.869	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.032	-0.023	39.695	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.837	0.911	42.599	0.062	0.062	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.777	-0.856	45.279	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.082	-0.021	37.785	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.839	0.880	39.911	0.068	0.068	0.000	0.000	0.000	0.000
317	A	318	HIS	0	-0.026	-0.024	37.785	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.034	0.021	39.510	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.029	-0.012	41.518	0.005	0.005	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.835	0.912	41.719	0.054	0.054	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.032	0.013	37.631	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	CYS	0	-0.079	-0.038	42.229	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.815	-0.889	45.640	-0.056	-0.056	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.033	0.025	42.953	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.053	-0.035	45.360	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.001	-0.019	46.905	0.002	0.002	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.018	0.025	49.244	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.030	0.017	46.817	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	MET	0	0.008	-0.003	49.821	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.806	-0.890	52.186	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.013	0.004	52.895	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	VAL	0	0.011	0.003	52.332	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.847	0.909	55.207	0.042	0.042	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.819	0.898	56.585	0.047	0.047	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.000	0.006	56.564	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.886	0.948	57.066	0.043	0.043	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.032	0.021	57.851	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.809	-0.907	59.221	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.028	-0.015	54.608	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.017	0.000	54.441	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	0.004	-0.018	54.140	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.883	0.953	53.710	0.037	0.037	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.007	0.022	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.026	0.021	44.900	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.832	0.899	47.202	0.044	0.044	0.000	0.000	0.000	0.000
346	A	347	ASN	0	-0.061	-0.029	42.134	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.046	0.026	43.271	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.066	0.029	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.074	-0.039	33.307	0.008	0.008	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.062	0.050	33.245	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	352	MET	0	-0.072	-0.015	28.663	0.006	0.006	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.040	-0.002	26.140	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	354	ILE	0	-0.005	0.020	20.208	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.797	-0.894	23.325	-0.121	-0.121	0.000	0.000	0.000	0.000
355	A	356	PHE	0	0.030	0.000	26.395	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.885	0.943	29.084	0.083	0.083	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.793	-0.881	28.737	-0.116	-0.116	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.019	-0.012	32.439	0.005	0.005	0.000	0.000	0.000	0.000
359	A	360	SER	0	0.010	0.006	33.878	0.003	0.003	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.005	0.001	32.370	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.035	-0.010	36.384	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.024	0.024	38.750	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.019	-0.003	41.518	0.006	0.006	0.000	0.000	0.000	0.000
364	A	365	SER	0	0.060	0.027	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.919	0.953	45.208	0.052	0.052	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.064	-0.035	38.770	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	GLN	0	0.069	0.003	42.997	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.025	0.003	37.420	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	370	LYS	1	0.900	0.951	39.171	0.070	0.070	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.042	0.049	37.126	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	372	LYS	1	0.880	0.945	32.679	0.112	0.112	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.885	0.937	31.712	0.141	0.141	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.028	0.009	30.293	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.080	-0.019	29.594	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.033	0.015	28.583	0.004	0.004	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.003	-0.011	31.290	0.005	0.005	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.009	0.024	33.675	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.022	-0.006	35.161	0.006	0.006	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.002	-0.019	36.713	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.020	0.026	40.836	0.002	0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.049	0.002	44.613	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.031	-0.008	46.978	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	SER	0	0.035	-0.015	49.532	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ASP	-1	-0.866	-0.925	51.170	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.009	0.024	53.411	0.002	0.002	0.000	0.000	0.000	0.000
386	A	387	THR	0	0.033	0.014	56.238	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ASN	0	0.007	0.009	58.035	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.828	0.884	59.944	0.036	0.036	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.799	-0.888	61.838	-0.033	-0.033	0.000	0.000	0.000	0.000
390	A	391	GLY	0	-0.005	0.012	61.035	0.001	0.001	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.843	0.912	61.896	0.029	0.029	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.871	0.904	57.993	0.031	0.031	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.013	-0.008	59.168	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.793	-0.885	54.721	-0.032	-0.032	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.780	-0.861	55.260	-0.032	-0.032	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.789	0.903	57.530	0.028	0.028	0.000	0.000	0.000	0.000
397	A	398	THR	0	0.006	0.007	54.260	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	TYR	0	0.022	0.008	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	ALA	0	-0.014	-0.001	49.180	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.036	-0.008	48.468	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	402	PHE	0	-0.006	-0.016	40.915	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	ILE	0	-0.003	0.014	42.361	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.064	0.006	39.195	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.764	-0.809	36.490	-0.103	-0.103	0.000	0.000	0.000	0.000
405	A	406	THR	0	0.043	0.021	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.012	-0.011	33.709	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.004	-0.002	30.806	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.001	0.010	33.747	0.007	0.007	0.000	0.000	0.000	0.000
409	A	410	ASP	-1	-0.760	-0.874	34.469	-0.146	-0.146	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.874	-0.944	34.719	-0.129	-0.129	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.908	-0.952	37.638	-0.081	-0.081	0.000	0.000	0.000	0.000
412	A	413	GLY	0	-0.027	-0.002	40.883	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.018	-0.027	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	415	ALA	0	-0.039	0.000	37.802	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	416	THR	0	0.002	-0.011	34.748	0.005	0.005	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.035	-0.022	35.429	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.021	-0.018	29.776	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	419	THR	0	-0.046	-0.031	32.425	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.026	-0.022	33.333	0.006	0.006	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.006	0.031	35.797	0.001	0.001	0.000	0.000	0.000	0.000
421	A	422	LYS	1	0.926	0.961	38.295	0.092	0.092	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.912	0.937	40.940	0.092	0.092	0.000	0.000	0.000	0.000
423	A	424	LYS	1	1.031	1.026	44.231	0.069	0.069	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.100	0.048	47.674	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	426	LYS	1	0.957	0.981	49.562	0.059	0.059	0.000	0.000	0.000	0.000
426	A	427	ASN	0	-0.079	-0.044	44.335	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	VAL	0	0.036	0.020	43.854	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	429	GLY	0	0.000	0.016	46.323	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.001	0.001	46.773	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	PHE	0	-0.042	-0.024	50.834	0.001	0.001	0.000	0.000	0.000	0.000
431	A	432	LEU	0	-0.001	0.007	53.163	0.000	0.000	0.000	0.000	0.000	0.000

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