FMO DATABASE

FMODB ID: NN6QQ

Calculation Name: 5IKL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IKL

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HZV9

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	523
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9632051.17332
FMO2-HF: Nuclear repulsion	9436526.883538
FMO2-HF: Total energy	-195524.289782
FMO2-MP2: Total energy	-196094.198029

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(B:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-4.766	-0.256	0.56	-1.997	-3.075	-0.009

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	B	4	ILE	0	-0.004	0.005	3.859	1.237	2.802	-0.014	-0.753	-0.798	0.001
4	B	5	GLN	0	-0.049	-0.013	5.768	-0.145	-0.145	0.000	0.000	0.000	0.000
5	B	6	SER	0	-0.037	-0.036	9.316	-0.009	-0.009	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.960	-0.982	12.569	0.285	0.285	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.052	-0.019	15.547	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.863	-0.950	17.940	0.025	0.025	0.000	0.000	0.000	0.000
9	B	10	VAL	0	-0.035	-0.030	19.476	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	11	ASN	0	-0.106	-0.045	22.258	-0.015	-0.015	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.121	0.069	25.382	0.013	0.013	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.890	-0.949	26.294	0.006	0.006	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.827	-0.911	24.313	0.015	0.015	0.000	0.000	0.000	0.000
14	B	15	PHE	0	0.048	0.043	21.427	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	16	ALA	0	-0.012	-0.003	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	17	ARG	1	0.921	0.943	28.133	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	18	ASN	0	0.003	0.016	23.484	0.005	0.005	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.824	0.898	25.610	0.086	0.086	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.968	-0.966	27.347	-0.036	-0.036	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.027	0.002	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	22	MET	0	-0.027	0.010	24.552	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	23	LEU	0	-0.004	-0.019	28.929	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.020	0.003	30.811	0.001	0.001	0.000	0.000	0.000	0.000
24	B	25	ALA	0	0.005	-0.003	30.757	0.001	0.001	0.000	0.000	0.000	0.000
25	B	26	VAL	0	-0.052	-0.035	28.480	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	27	ALA	0	0.014	0.017	31.760	0.000	0.000	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.051	0.036	35.004	0.002	0.002	0.000	0.000	0.000	0.000
28	B	29	PHE	0	-0.046	-0.041	30.159	0.003	0.003	0.000	0.000	0.000	0.000
29	B	30	ARG	1	0.922	0.953	30.244	0.107	0.107	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.912	-0.937	35.996	-0.049	-0.049	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.049	-0.047	38.769	0.003	0.003	0.000	0.000	0.000	0.000
32	B	33	GLU	-1	-0.860	-0.923	35.052	-0.092	-0.092	0.000	0.000	0.000	0.000
33	B	34	GLN	0	0.025	0.006	38.973	0.003	0.003	0.000	0.000	0.000	0.000
34	B	35	LYS	1	1.001	1.011	41.513	0.049	0.049	0.000	0.000	0.000	0.000
35	B	36	VAL	0	-0.073	-0.038	42.495	0.003	0.003	0.000	0.000	0.000	0.000
36	B	37	LEU	0	-0.023	-0.020	39.891	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.857	-0.914	44.317	-0.051	-0.051	0.000	0.000	0.000	0.000
38	B	39	LYS	1	0.759	0.869	47.305	0.042	0.042	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.024	-0.018	46.905	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	ALA	0	0.038	0.016	48.813	0.000	0.000	0.000	0.000	0.000	0.000
41	B	42	GLU	-1	-0.838	-0.911	50.391	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	43	ALA	0	-0.060	-0.023	52.449	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.849	0.899	49.530	0.052	0.052	0.000	0.000	0.000	0.000
44	B	45	PRO	0	0.056	0.044	53.648	0.001	0.001	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.837	0.901	56.845	0.038	0.038	0.000	0.000	0.000	0.000
46	B	47	PHE	0	0.032	0.010	52.325	0.001	0.001	0.000	0.000	0.000	0.000
47	B	48	GLU	-1	-0.786	-0.886	54.412	-0.046	-0.046	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.866	0.926	57.232	0.034	0.034	0.000	0.000	0.000	0.000
49	B	50	ARG	1	0.916	0.970	58.311	0.038	0.038	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.042	0.034	58.156	0.000	0.000	0.000	0.000	0.000	0.000
51	B	52	GLN	0	-0.120	-0.069	54.187	0.000	0.000	0.000	0.000	0.000	0.000
52	B	53	LEU	0	0.001	0.012	48.997	0.000	0.000	0.000	0.000	0.000	0.000
53	B	54	LEU	0	0.038	-0.006	48.279	0.001	0.001	0.000	0.000	0.000	0.000
54	B	55	PRO	0	0.001	0.000	45.800	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	56	ARG	1	0.853	0.881	37.574	0.082	0.082	0.000	0.000	0.000	0.000
56	B	57	GLU	-1	-0.806	-0.875	43.301	-0.059	-0.059	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.786	0.877	45.533	0.053	0.053	0.000	0.000	0.000	0.000
58	B	59	LEU	0	0.014	0.000	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	60	ALA	0	-0.024	-0.003	40.740	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.019	0.000	41.710	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	62	LEU	0	-0.012	-0.019	41.134	0.000	0.000	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.024	-0.001	36.159	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.780	-0.873	35.780	-0.101	-0.101	0.000	0.000	0.000	0.000
64	B	65	PRO	0	0.009	-0.017	36.098	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	66	GLY	0	-0.022	-0.005	33.726	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	67	ALA	0	-0.023	0.009	31.686	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	68	PRO	0	-0.033	-0.015	27.631	0.004	0.004	0.000	0.000	0.000	0.000
68	B	69	PHE	0	0.024	-0.003	29.955	0.004	0.004	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.024	0.004	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-0.807	-0.866	30.580	-0.085	-0.085	0.000	0.000	0.000	0.000
71	B	72	LEU	0	0.033	0.009	30.659	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.003	-0.033	33.603	0.007	0.007	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.016	-0.002	35.299	0.007	0.007	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.032	0.016	36.141	0.005	0.005	0.000	0.000	0.000	0.000
75	B	76	ALA	0	0.000	0.005	38.514	0.004	0.004	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.011	-0.018	39.532	0.002	0.002	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.041	-0.017	41.026	0.006	0.006	0.000	0.000	0.000	0.000
78	B	79	LYS	1	0.905	0.950	43.023	0.042	0.042	0.000	0.000	0.000	0.000
79	B	80	LEU	0	0.033	0.017	42.625	0.002	0.002	0.000	0.000	0.000	0.000
80	B	81	HIS	0	-0.008	0.016	46.820	0.001	0.001	0.000	0.000	0.000	0.000
81	B	89	ALA	0	-0.072	-0.040	42.802	0.000	0.000	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.096	0.050	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	91	GLY	0	-0.056	-0.037	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	92	GLY	0	0.048	0.025	43.821	0.002	0.002	0.000	0.000	0.000	0.000
85	B	93	ILE	0	-0.081	-0.032	41.176	0.001	0.001	0.000	0.000	0.000	0.000
86	B	94	ILE	0	-0.030	-0.006	39.522	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	95	ALA	0	0.007	-0.020	38.052	0.002	0.002	0.000	0.000	0.000	0.000
88	B	96	GLY	0	0.027	0.008	34.153	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	97	ILE	0	-0.034	0.001	29.977	0.004	0.004	0.000	0.000	0.000	0.000
90	B	98	GLY	0	0.039	0.022	31.457	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	99	TYR	0	-0.017	0.009	28.712	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	100	ILE	0	-0.002	-0.005	34.628	0.004	0.004	0.000	0.000	0.000	0.000
93	B	101	ALA	0	0.075	0.030	37.829	0.004	0.004	0.000	0.000	0.000	0.000
94	B	102	GLY	0	-0.001	0.010	34.515	0.000	0.000	0.000	0.000	0.000	0.000
95	B	103	VAL	0	-0.031	-0.007	34.032	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	104	ARG	1	0.775	0.878	25.756	0.186	0.186	0.000	0.000	0.000	0.000
97	B	105	CYS	0	-0.025	-0.023	33.065	0.005	0.005	0.000	0.000	0.000	0.000
98	B	106	LEU	0	-0.003	-0.010	34.419	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	107	VAL	0	-0.011	0.002	36.295	0.006	0.006	0.000	0.000	0.000	0.000
100	B	108	SER	0	0.024	-0.002	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	109	ALA	0	0.067	0.026	41.164	0.002	0.002	0.000	0.000	0.000	0.000
102	B	110	SER	0	-0.021	0.002	44.256	0.000	0.000	0.000	0.000	0.000	0.000
103	B	111	ASN	0	0.014	0.002	44.932	0.001	0.001	0.000	0.000	0.000	0.000
104	B	112	SER	0	0.020	-0.027	46.852	0.001	0.001	0.000	0.000	0.000	0.000
105	B	113	ALA	0	-0.045	-0.010	48.570	0.002	0.002	0.000	0.000	0.000	0.000
106	B	114	ILE	0	-0.029	-0.011	46.534	0.002	0.002	0.000	0.000	0.000	0.000
107	B	115	LYS	1	0.905	0.951	49.686	0.044	0.044	0.000	0.000	0.000	0.000
108	B	116	GLY	0	0.053	0.045	53.144	0.000	0.000	0.000	0.000	0.000	0.000
109	B	117	GLY	0	0.027	0.019	49.913	0.000	0.000	0.000	0.000	0.000	0.000
110	B	118	THR	0	-0.090	-0.060	50.190	0.000	0.000	0.000	0.000	0.000	0.000
111	B	119	ILE	0	-0.014	-0.001	46.806	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	120	SER	0	0.019	0.008	45.904	0.002	0.002	0.000	0.000	0.000	0.000
113	B	121	PRO	0	0.111	0.051	47.174	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	122	THR	0	0.003	-0.006	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	123	GLY	0	0.031	0.019	42.450	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	124	LEU	0	0.002	0.021	44.030	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	125	LYS	1	0.951	0.981	40.738	0.047	0.047	0.000	0.000	0.000	0.000
118	B	126	LYS	1	0.912	0.951	37.878	0.076	0.076	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.055	-0.023	39.317	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	128	LEU	0	-0.026	-0.025	40.576	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	129	ARG	1	0.791	0.862	30.262	0.106	0.106	0.000	0.000	0.000	0.000
122	B	130	LEU	0	-0.013	-0.011	35.631	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	131	GLN	0	0.014	-0.001	36.747	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	132	GLN	0	-0.025	-0.008	33.429	0.000	0.000	0.000	0.000	0.000	0.000
125	B	133	ILE	0	-0.011	0.004	31.446	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	134	ALA	0	0.017	0.011	33.026	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	135	MET	0	-0.019	-0.020	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	136	GLU	-1	-0.885	-0.936	30.619	-0.114	-0.114	0.000	0.000	0.000	0.000
129	B	137	ASN	0	-0.056	-0.044	28.500	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	138	LYS	1	0.827	0.916	31.118	0.115	0.115	0.000	0.000	0.000	0.000
131	B	139	LEU	0	-0.014	-0.004	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	140	PRO	0	0.030	0.010	34.947	0.006	0.006	0.000	0.000	0.000	0.000
133	B	141	VAL	0	-0.006	0.010	37.852	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	142	VAL	0	0.002	0.004	40.128	0.004	0.004	0.000	0.000	0.000	0.000
135	B	143	THR	0	-0.045	-0.029	41.774	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	144	LEU	0	-0.021	0.006	44.348	0.003	0.003	0.000	0.000	0.000	0.000
137	B	145	THR	0	0.022	-0.003	46.656	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	146	GLU	-1	-0.778	-0.870	49.139	-0.046	-0.046	0.000	0.000	0.000	0.000
139	B	147	SER	0	0.000	0.009	50.487	0.000	0.000	0.000	0.000	0.000	0.000
140	B	148	GLY	0	0.045	0.050	52.223	0.001	0.001	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.006	0.004	53.023	0.002	0.002	0.000	0.000	0.000	0.000
142	B	150	ALA	0	0.003	0.000	51.963	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.011	0.007	52.488	0.003	0.003	0.000	0.000	0.000	0.000
144	B	152	LEU	0	0.060	0.031	54.359	0.000	0.000	0.000	0.000	0.000	0.000
145	B	153	ASN	0	-0.074	-0.054	55.481	0.002	0.002	0.000	0.000	0.000	0.000
146	B	154	TYR	0	-0.037	-0.019	51.912	0.000	0.000	0.000	0.000	0.000	0.000
147	B	155	ALA	0	0.069	0.043	53.437	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	156	ALA	0	0.023	0.005	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	157	GLU	-1	-0.945	-0.955	50.419	-0.037	-0.037	0.000	0.000	0.000	0.000
150	B	158	ILE	0	-0.016	-0.032	49.533	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.004	0.003	51.126	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	160	VAL	0	0.016	0.014	52.445	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	161	GLU	-1	-0.922	-0.972	47.754	-0.041	-0.041	0.000	0.000	0.000	0.000
154	B	162	GLY	0	0.004	-0.009	48.096	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	163	ALA	0	0.014	0.013	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.911	0.953	44.878	0.047	0.047	0.000	0.000	0.000	0.000
157	B	165	GLY	0	0.065	0.044	45.119	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	166	PHE	0	0.035	0.018	46.203	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	167	ALA	0	-0.011	-0.014	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.035	-0.039	42.113	0.000	0.000	0.000	0.000	0.000	0.000
161	B	169	GLN	0	-0.007	0.001	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	170	ALA	0	0.002	0.007	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	171	ARG	1	0.929	0.961	43.246	0.054	0.054	0.000	0.000	0.000	0.000
164	B	172	ILE	0	0.031	0.000	40.207	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	173	SER	0	-0.011	-0.001	42.351	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	174	ALA	0	-0.006	-0.007	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	175	MET	0	-0.041	-0.011	37.237	0.000	0.000	0.000	0.000	0.000	0.000
168	B	176	GLY	0	0.009	0.012	40.612	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	177	ILE	0	-0.098	-0.045	37.010	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	178	PRO	0	-0.012	0.005	39.846	0.003	0.003	0.000	0.000	0.000	0.000
171	B	179	GLN	0	-0.022	-0.010	41.822	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	180	VAL	0	0.023	0.016	43.925	0.003	0.003	0.000	0.000	0.000	0.000
173	B	181	THR	0	-0.014	-0.008	45.141	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	182	VAL	0	0.012	0.020	47.492	0.002	0.002	0.000	0.000	0.000	0.000
175	B	183	VAL	0	-0.006	-0.033	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	184	HIS	0	-0.021	-0.016	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	185	GLY	0	0.053	0.026	53.146	0.001	0.001	0.000	0.000	0.000	0.000
178	B	186	SER	0	-0.055	-0.022	55.558	0.001	0.001	0.000	0.000	0.000	0.000
179	B	187	SER	0	-0.003	-0.017	53.529	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	188	THR	0	0.019	0.010	55.445	0.001	0.001	0.000	0.000	0.000	0.000
181	B	189	ALA	0	-0.019	-0.014	56.888	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	190	GLY	0	0.003	-0.003	55.878	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	191	GLY	0	0.022	0.005	52.818	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	192	ALA	0	0.016	0.007	53.219	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	193	TYR	0	0.011	-0.010	53.419	0.000	0.000	0.000	0.000	0.000	0.000
186	B	194	GLN	0	0.001	0.017	46.752	0.000	0.000	0.000	0.000	0.000	0.000
187	B	195	PRO	0	0.005	0.004	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	196	GLY	0	0.017	0.010	51.612	0.000	0.000	0.000	0.000	0.000	0.000
189	B	197	LEU	0	-0.058	-0.017	49.537	0.001	0.001	0.000	0.000	0.000	0.000
190	B	198	SER	0	-0.019	-0.020	47.540	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	199	ASP	-1	-0.786	-0.872	45.942	-0.062	-0.062	0.000	0.000	0.000	0.000
192	B	200	TYR	0	-0.015	-0.005	45.854	0.001	0.001	0.000	0.000	0.000	0.000
193	B	201	VAL	0	-0.011	-0.009	49.092	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	202	VAL	0	-0.002	0.003	50.067	0.001	0.001	0.000	0.000	0.000	0.000
195	B	203	VAL	0	0.003	0.028	52.621	0.000	0.000	0.000	0.000	0.000	0.000
196	B	204	VAL	0	-0.019	-0.003	53.780	0.000	0.000	0.000	0.000	0.000	0.000
197	B	205	ARG	1	0.845	0.869	56.549	0.039	0.039	0.000	0.000	0.000	0.000
198	B	206	GLY	0	-0.003	0.026	60.290	0.000	0.000	0.000	0.000	0.000	0.000
199	B	207	LYS	1	0.708	0.840	55.598	0.046	0.046	0.000	0.000	0.000	0.000
200	B	208	ALA	0	0.033	0.008	56.776	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.853	0.922	57.976	0.037	0.037	0.000	0.000	0.000	0.000
202	B	210	MET	0	-0.053	-0.016	56.072	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	211	PHE	0	0.062	0.036	59.102	0.001	0.001	0.000	0.000	0.000	0.000
204	B	212	LEU	0	0.013	0.016	59.499	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	213	ALA	0	0.015	-0.003	61.727	0.000	0.000	0.000	0.000	0.000	0.000
206	B	214	GLY	0	0.049	0.017	64.328	0.000	0.000	0.000	0.000	0.000	0.000
207	B	215	PRO	0	0.006	-0.001	65.309	0.001	0.001	0.000	0.000	0.000	0.000
208	B	216	PRO	0	-0.003	0.010	66.797	0.001	0.001	0.000	0.000	0.000	0.000
209	B	217	LEU	0	0.029	-0.015	68.137	0.000	0.000	0.000	0.000	0.000	0.000
210	B	218	LEU	0	-0.028	0.001	62.465	0.000	0.000	0.000	0.000	0.000	0.000
211	B	219	LYS	1	0.887	0.944	66.731	0.026	0.026	0.000	0.000	0.000	0.000
212	B	220	ALA	0	-0.024	-0.012	69.503	0.001	0.001	0.000	0.000	0.000	0.000
213	B	221	ALA	0	-0.024	-0.008	71.471	0.001	0.001	0.000	0.000	0.000	0.000
214	B	222	THR	0	-0.030	-0.018	71.932	0.000	0.000	0.000	0.000	0.000	0.000
215	B	223	GLY	0	0.013	0.007	73.878	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	224	GLU	-1	-0.885	-0.920	73.057	-0.025	-0.025	0.000	0.000	0.000	0.000
217	B	225	ILE	0	-0.039	-0.029	73.645	0.000	0.000	0.000	0.000	0.000	0.000
218	B	226	ALA	0	0.006	0.010	70.824	0.000	0.000	0.000	0.000	0.000	0.000
219	B	227	SER	0	-0.005	-0.016	69.756	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	228	ASP	-1	-0.842	-0.936	64.601	-0.033	-0.033	0.000	0.000	0.000	0.000
221	B	229	GLU	-1	-0.852	-0.957	63.761	-0.037	-0.037	0.000	0.000	0.000	0.000
222	B	230	GLU	-1	-0.863	-0.924	66.052	-0.028	-0.028	0.000	0.000	0.000	0.000
223	B	231	LEU	0	-0.033	-0.001	66.118	0.000	0.000	0.000	0.000	0.000	0.000
224	B	232	GLY	0	-0.031	-0.032	63.100	0.000	0.000	0.000	0.000	0.000	0.000
225	B	233	GLY	0	0.037	0.041	61.714	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	234	ALA	0	-0.005	-0.003	59.615	0.000	0.000	0.000	0.000	0.000	0.000
227	B	235	GLU	-1	-0.857	-0.942	60.723	-0.036	-0.036	0.000	0.000	0.000	0.000
228	B	236	LEU	0	0.019	0.018	63.455	0.000	0.000	0.000	0.000	0.000	0.000
229	B	237	HIS	0	0.001	0.000	59.399	0.000	0.000	0.000	0.000	0.000	0.000
230	B	238	ALA	0	-0.041	-0.020	59.477	0.000	0.000	0.000	0.000	0.000	0.000
231	B	239	GLN	0	-0.045	-0.022	60.625	0.000	0.000	0.000	0.000	0.000	0.000
232	B	240	VAL	0	-0.031	-0.006	64.053	0.001	0.001	0.000	0.000	0.000	0.000
233	B	241	ALA	0	-0.034	-0.016	62.811	0.000	0.000	0.000	0.000	0.000	0.000
234	B	242	GLY	0	0.036	0.034	60.784	0.000	0.000	0.000	0.000	0.000	0.000
235	B	243	THR	0	-0.092	-0.066	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	244	ALA	0	-0.030	-0.020	55.365	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	245	GLU	-1	-0.774	-0.852	53.112	-0.049	-0.049	0.000	0.000	0.000	0.000
238	B	246	TYR	0	-0.020	-0.012	50.792	0.000	0.000	0.000	0.000	0.000	0.000
239	B	247	LEU	0	0.006	0.004	55.392	0.000	0.000	0.000	0.000	0.000	0.000
240	B	248	ALA	0	-0.020	-0.002	54.045	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	249	GLU	-1	-0.817	-0.878	56.104	-0.039	-0.039	0.000	0.000	0.000	0.000
242	B	250	ASN	0	0.004	-0.010	54.428	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	251	ASP	-1	-0.719	-0.857	51.078	-0.051	-0.051	0.000	0.000	0.000	0.000
244	B	252	ALA	0	0.044	0.012	49.919	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	253	ASP	-1	-0.797	-0.889	50.000	-0.053	-0.053	0.000	0.000	0.000	0.000
246	B	254	GLY	0	0.064	0.026	51.335	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	255	VAL	0	-0.031	-0.012	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	256	ARG	1	0.803	0.878	46.415	0.053	0.053	0.000	0.000	0.000	0.000
249	B	257	LEU	0	0.025	0.014	47.548	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	258	ALA	0	-0.004	0.009	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	259	ARG	1	0.798	0.865	39.801	0.084	0.084	0.000	0.000	0.000	0.000
252	B	260	GLU	-1	-0.883	-0.913	43.957	-0.067	-0.067	0.000	0.000	0.000	0.000
253	B	261	ILE	0	-0.015	-0.012	45.342	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	262	VAL	0	-0.035	-0.021	39.634	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	263	GLY	0	-0.002	-0.008	41.478	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	264	MET	0	-0.046	-0.010	42.546	0.000	0.000	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.034	0.003	41.286	0.001	0.001	0.000	0.000	0.000	0.000
258	B	266	PRO	0	0.022	0.014	40.706	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	267	TRP	0	0.012	-0.006	34.771	0.000	0.000	0.000	0.000	0.000	0.000
260	B	268	ASN	0	0.013	-0.035	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	269	ALA	0	-0.017	0.002	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	270	GLN	0	-0.077	-0.035	35.784	0.003	0.003	0.000	0.000	0.000	0.000
263	B	271	LEU	0	-0.076	-0.017	29.966	0.000	0.000	0.000	0.000	0.000	0.000
264	B	272	PRO	0	0.023	0.026	28.616	0.004	0.004	0.000	0.000	0.000	0.000
265	B	273	ALA	0	0.024	0.008	29.294	-0.007	-0.007	0.000	0.000	0.000	0.000
266	B	274	ARG	1	0.980	1.000	18.985	0.281	0.281	0.000	0.000	0.000	0.000
267	B	275	PRO	0	-0.022	-0.007	23.835	0.000	0.000	0.000	0.000	0.000	0.000
268	B	276	ALA	0	0.055	0.016	19.218	-0.013	-0.013	0.000	0.000	0.000	0.000
269	B	277	ARG	1	0.871	0.908	18.262	0.270	0.270	0.000	0.000	0.000	0.000
270	B	278	SER	0	-0.009	0.010	14.984	-0.012	-0.012	0.000	0.000	0.000	0.000
271	B	279	TRP	0	-0.011	0.003	12.399	-0.021	-0.021	0.000	0.000	0.000	0.000
272	B	280	ARG	1	0.929	0.973	9.246	0.781	0.781	0.000	0.000	0.000	0.000
273	B	281	GLU	-1	-0.734	-0.869	11.334	-0.557	-0.557	0.000	0.000	0.000	0.000
274	B	282	PRO	0	-0.043	-0.010	10.235	-0.155	-0.155	0.000	0.000	0.000	0.000
275	B	283	LEU	0	-0.021	-0.016	6.833	0.112	0.112	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.030	-0.010	9.309	0.194	0.194	0.000	0.000	0.000	0.000
277	B	285	PRO	0	0.005	0.007	14.079	-0.042	-0.042	0.000	0.000	0.000	0.000
278	B	286	VAL	0	0.063	0.008	16.825	0.024	0.024	0.000	0.000	0.000	0.000
279	B	287	GLU	-1	-0.790	-0.880	18.323	-0.110	-0.110	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.785	-0.900	17.113	-0.182	-0.182	0.000	0.000	0.000	0.000
281	B	289	LEU	0	-0.025	-0.015	16.760	0.020	0.020	0.000	0.000	0.000	0.000
282	B	290	LEU	0	-0.075	-0.036	20.238	0.016	0.016	0.000	0.000	0.000	0.000
283	B	291	GLY	0	0.016	-0.002	22.485	0.014	0.014	0.000	0.000	0.000	0.000
284	B	292	VAL	0	-0.022	0.005	17.635	0.015	0.015	0.000	0.000	0.000	0.000
285	B	293	VAL	0	-0.049	-0.023	20.458	0.013	0.013	0.000	0.000	0.000	0.000
286	B	294	PRO	0	-0.030	-0.009	21.930	0.004	0.004	0.000	0.000	0.000	0.000
287	B	295	ALA	0	0.029	0.010	24.971	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	296	ASP	-1	-0.906	-0.962	28.185	0.003	0.003	0.000	0.000	0.000	0.000
289	B	297	PRO	0	-0.014	-0.007	27.512	0.000	0.000	0.000	0.000	0.000	0.000
290	B	298	LYS	1	0.909	0.941	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	299	LYS	1	0.846	0.942	23.807	-0.016	-0.016	0.000	0.000	0.000	0.000
292	B	300	PRO	0	-0.017	-0.016	22.032	-0.010	-0.010	0.000	0.000	0.000	0.000
293	B	301	TYR	0	0.014	0.000	18.052	0.000	0.000	0.000	0.000	0.000	0.000
294	B	302	ASP	-1	-0.714	-0.829	12.913	0.004	0.004	0.000	0.000	0.000	0.000
295	B	303	VAL	0	0.018	0.002	14.091	-0.037	-0.037	0.000	0.000	0.000	0.000
296	B	304	ARG	1	0.798	0.849	8.943	-0.102	-0.102	0.000	0.000	0.000	0.000
297	B	305	GLU	-1	-0.741	-0.831	11.600	-0.219	-0.219	0.000	0.000	0.000	0.000
298	B	306	ILE	0	-0.035	-0.010	13.931	-0.043	-0.043	0.000	0.000	0.000	0.000
299	B	307	VAL	0	-0.007	-0.008	9.562	-0.046	-0.046	0.000	0.000	0.000	0.000
300	B	308	ALA	0	-0.005	0.004	9.594	-0.147	-0.147	0.000	0.000	0.000	0.000
301	B	309	ARG	1	0.778	0.863	10.656	0.160	0.160	0.000	0.000	0.000	0.000
302	B	310	ILE	0	-0.046	-0.029	12.828	0.042	0.042	0.000	0.000	0.000	0.000
303	B	311	ALA	0	-0.004	0.017	8.246	0.042	0.042	0.000	0.000	0.000	0.000
304	B	312	ASP	-1	-0.702	-0.851	9.058	-0.804	-0.804	0.000	0.000	0.000	0.000
305	B	313	GLY	0	-0.013	-0.007	6.749	-0.305	-0.305	0.000	0.000	0.000	0.000
306	B	314	SER	0	-0.048	-0.049	6.150	-0.340	-0.340	0.000	0.000	0.000	0.000
307	B	315	GLU	-1	-1.009	-0.993	2.576	-7.033	-4.489	0.576	-1.198	-1.923	-0.010
308	B	316	PHE	0	-0.014	-0.004	4.165	0.928	1.166	-0.001	-0.025	-0.212	0.000
309	B	317	LEU	0	-0.040	-0.010	4.553	-0.138	0.025	-0.001	-0.021	-0.142	0.000
310	B	318	ASP	-1	-0.792	-0.878	5.409	0.077	0.077	0.000	0.000	0.000	0.000
311	B	319	PHE	0	0.000	-0.007	8.152	0.115	0.115	0.000	0.000	0.000	0.000
312	B	320	LYS	1	0.878	0.918	11.363	-0.030	-0.030	0.000	0.000	0.000	0.000
313	B	321	ASN	0	0.004	-0.005	11.408	-0.080	-0.080	0.000	0.000	0.000	0.000
314	B	322	GLU	-1	-0.866	-0.932	12.824	0.402	0.402	0.000	0.000	0.000	0.000
315	B	323	PHE	0	-0.105	-0.045	15.454	-0.023	-0.023	0.000	0.000	0.000	0.000
316	B	324	ASP	-1	-0.820	-0.915	17.027	0.027	0.027	0.000	0.000	0.000	0.000
317	B	325	GLY	0	0.085	0.047	15.663	-0.004	-0.004	0.000	0.000	0.000	0.000
318	B	326	GLN	0	-0.010	-0.001	16.604	-0.019	-0.019	0.000	0.000	0.000	0.000
319	B	327	THR	0	-0.027	-0.005	18.500	-0.027	-0.027	0.000	0.000	0.000	0.000
320	B	328	VAL	0	-0.006	0.007	12.322	0.019	0.019	0.000	0.000	0.000	0.000
321	B	329	CYS	0	-0.022	-0.013	13.482	-0.015	-0.015	0.000	0.000	0.000	0.000
322	B	330	GLY	0	0.053	0.020	9.673	0.043	0.043	0.000	0.000	0.000	0.000
323	B	331	HIS	0	0.014	0.009	8.271	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	332	LEU	0	0.043	0.023	7.489	-0.231	-0.231	0.000	0.000	0.000	0.000
325	B	333	ARG	1	0.876	0.937	8.542	0.883	0.883	0.000	0.000	0.000	0.000
326	B	334	ILE	0	0.042	0.029	10.413	-0.093	-0.093	0.000	0.000	0.000	0.000
327	B	335	GLU	-1	-0.899	-0.971	13.265	-0.294	-0.294	0.000	0.000	0.000	0.000
328	B	336	GLY	0	-0.031	-0.014	13.087	0.059	0.059	0.000	0.000	0.000	0.000
329	B	337	HIS	0	-0.035	-0.016	13.948	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	338	ALA	0	-0.029	-0.019	12.257	-0.063	-0.063	0.000	0.000	0.000	0.000
331	B	339	CYS	0	-0.018	-0.015	12.352	0.062	0.062	0.000	0.000	0.000	0.000
332	B	340	GLY	0	0.072	0.043	11.956	-0.075	-0.075	0.000	0.000	0.000	0.000
333	B	341	LEU	0	-0.069	-0.027	12.518	0.029	0.029	0.000	0.000	0.000	0.000
334	B	342	ILE	0	-0.001	-0.017	14.287	0.029	0.029	0.000	0.000	0.000	0.000
335	B	343	GLY	0	0.062	0.027	16.450	-0.009	-0.009	0.000	0.000	0.000	0.000
336	B	344	ASN	0	-0.056	-0.057	17.586	0.013	0.013	0.000	0.000	0.000	0.000
337	B	345	ASN	0	0.042	0.017	14.757	-0.036	-0.036	0.000	0.000	0.000	0.000
338	B	346	GLY	0	0.011	0.002	19.052	0.023	0.023	0.000	0.000	0.000	0.000
339	B	347	PRO	0	-0.057	-0.027	22.436	-0.013	-0.013	0.000	0.000	0.000	0.000
340	B	348	ILE	0	0.004	0.011	23.207	0.004	0.004	0.000	0.000	0.000	0.000
341	B	349	THR	0	0.055	0.027	22.783	-0.004	-0.004	0.000	0.000	0.000	0.000
342	B	350	PRO	0	-0.001	-0.015	24.842	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	351	GLN	0	0.012	-0.004	22.042	-0.015	-0.015	0.000	0.000	0.000	0.000
344	B	352	GLY	0	0.070	0.036	20.620	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	353	ALA	0	0.042	0.003	21.284	-0.016	-0.016	0.000	0.000	0.000	0.000
346	B	354	ALA	0	-0.066	-0.026	23.409	-0.010	-0.010	0.000	0.000	0.000	0.000
347	B	355	LYS	1	0.818	0.915	14.255	-0.028	-0.028	0.000	0.000	0.000	0.000
348	B	356	ALA	0	0.057	0.028	18.852	-0.017	-0.017	0.000	0.000	0.000	0.000
349	B	357	ALA	0	0.001	-0.008	20.047	-0.018	-0.018	0.000	0.000	0.000	0.000
350	B	358	GLN	0	0.001	0.013	18.741	0.003	0.003	0.000	0.000	0.000	0.000
351	B	359	PHE	0	0.028	0.010	12.413	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	360	ILE	0	0.006	0.006	17.558	-0.025	-0.025	0.000	0.000	0.000	0.000
353	B	361	GLN	0	-0.022	-0.020	19.957	-0.004	-0.004	0.000	0.000	0.000	0.000
354	B	362	LEU	0	-0.040	-0.013	15.842	0.001	0.001	0.000	0.000	0.000	0.000
355	B	363	CYS	0	-0.028	-0.005	15.887	-0.026	-0.026	0.000	0.000	0.000	0.000
356	B	364	GLU	-1	-0.750	-0.868	17.681	-0.139	-0.139	0.000	0.000	0.000	0.000
357	B	365	GLN	0	-0.097	-0.039	19.738	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	366	SER	0	-0.046	-0.034	16.086	0.012	0.012	0.000	0.000	0.000	0.000
359	B	367	ASN	0	-0.064	-0.043	18.369	-0.012	-0.012	0.000	0.000	0.000	0.000
360	B	368	THR	0	-0.078	-0.020	14.136	-0.031	-0.031	0.000	0.000	0.000	0.000
361	B	369	PRO	0	0.063	0.029	17.080	0.023	0.023	0.000	0.000	0.000	0.000
362	B	370	LEU	0	-0.009	-0.011	16.796	-0.033	-0.033	0.000	0.000	0.000	0.000
363	B	371	LEU	0	-0.005	0.000	15.031	0.010	0.010	0.000	0.000	0.000	0.000
364	B	372	PHE	0	0.026	0.000	17.476	0.000	0.000	0.000	0.000	0.000	0.000
365	B	373	LEU	0	0.002	-0.003	15.946	0.002	0.002	0.000	0.000	0.000	0.000
366	B	374	HIS	0	-0.062	0.003	19.912	0.026	0.026	0.000	0.000	0.000	0.000
367	B	375	ASN	0	0.048	-0.003	21.080	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	376	THR	0	-0.012	0.007	23.192	0.018	0.018	0.000	0.000	0.000	0.000
369	B	377	THR	0	0.038	0.007	25.051	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	378	GLY	0	-0.024	-0.004	27.191	0.004	0.004	0.000	0.000	0.000	0.000
371	B	379	PHE	0	-0.020	-0.015	27.088	0.000	0.000	0.000	0.000	0.000	0.000
372	B	380	MET	0	-0.002	0.011	27.261	0.001	0.001	0.000	0.000	0.000	0.000
373	B	381	VAL	0	0.041	0.018	29.151	-0.002	-0.002	0.000	0.000	0.000	0.000
374	B	382	GLY	0	0.059	0.019	32.735	0.005	0.005	0.000	0.000	0.000	0.000
375	B	383	THR	0	0.019	-0.014	34.783	0.000	0.000	0.000	0.000	0.000	0.000
376	B	384	GLU	-1	-0.871	-0.923	29.927	0.057	0.057	0.000	0.000	0.000	0.000
377	B	385	SER	0	0.040	0.006	30.539	0.001	0.001	0.000	0.000	0.000	0.000
378	B	386	GLU	-1	-0.857	-0.948	31.763	0.002	0.002	0.000	0.000	0.000	0.000
379	B	387	ARG	1	0.863	0.943	34.661	-0.034	-0.034	0.000	0.000	0.000	0.000
380	B	388	GLN	0	-0.053	-0.025	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
381	B	389	GLY	0	-0.050	-0.029	30.311	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	390	VAL	0	0.023	0.025	28.976	-0.005	-0.005	0.000	0.000	0.000	0.000
383	B	391	ILE	0	0.072	0.045	30.751	-0.006	-0.006	0.000	0.000	0.000	0.000
384	B	392	LYS	1	0.957	0.992	31.525	-0.015	-0.015	0.000	0.000	0.000	0.000
385	B	393	HIS	0	0.039	0.013	26.932	-0.011	-0.011	0.000	0.000	0.000	0.000
386	B	394	GLY	0	0.088	0.050	27.466	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	395	SER	0	-0.048	-0.034	28.887	-0.008	-0.008	0.000	0.000	0.000	0.000
388	B	396	LYS	1	0.838	0.906	27.355	0.010	0.010	0.000	0.000	0.000	0.000
389	B	397	MET	0	-0.023	0.019	22.239	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	398	ILE	0	0.039	0.017	25.927	-0.010	-0.010	0.000	0.000	0.000	0.000
391	B	399	GLN	0	-0.018	-0.009	28.574	-0.004	-0.004	0.000	0.000	0.000	0.000
392	B	400	ALA	0	0.033	0.020	24.138	-0.004	-0.004	0.000	0.000	0.000	0.000
393	B	401	VAL	0	-0.011	-0.003	23.847	-0.011	-0.011	0.000	0.000	0.000	0.000
394	B	402	ALA	0	-0.018	-0.023	25.957	-0.005	-0.005	0.000	0.000	0.000	0.000
395	B	403	ASN	0	-0.098	-0.058	28.447	0.000	0.000	0.000	0.000	0.000	0.000
396	B	404	ALA	0	0.030	0.040	23.792	0.000	0.000	0.000	0.000	0.000	0.000
397	B	405	ARG	1	0.845	0.911	25.847	0.101	0.101	0.000	0.000	0.000	0.000
398	B	406	VAL	0	0.000	0.027	20.751	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	407	PRO	0	-0.016	-0.019	21.898	0.009	0.009	0.000	0.000	0.000	0.000
400	B	408	LYS	1	0.855	0.943	21.510	0.116	0.116	0.000	0.000	0.000	0.000
401	B	409	LEU	0	0.013	0.012	19.797	0.016	0.016	0.000	0.000	0.000	0.000
402	B	410	THR	0	-0.005	-0.023	21.081	-0.017	-0.017	0.000	0.000	0.000	0.000
403	B	411	LEU	0	0.012	0.001	19.797	0.003	0.003	0.000	0.000	0.000	0.000
404	B	412	VAL	0	-0.020	-0.026	22.451	0.002	0.002	0.000	0.000	0.000	0.000
405	B	413	VAL	0	0.041	0.023	20.081	0.003	0.003	0.000	0.000	0.000	0.000
406	B	414	GLY	0	0.036	0.022	23.433	0.007	0.007	0.000	0.000	0.000	0.000
407	B	415	GLY	0	-0.005	0.002	25.345	0.002	0.002	0.000	0.000	0.000	0.000
408	B	416	SER	0	-0.005	-0.021	26.019	-0.007	-0.007	0.000	0.000	0.000	0.000
409	B	417	TYR	0	0.020	0.001	28.414	0.001	0.001	0.000	0.000	0.000	0.000
410	B	418	GLY	0	0.029	0.021	30.393	0.001	0.001	0.000	0.000	0.000	0.000
411	B	419	ALA	0	-0.010	-0.015	31.649	-0.005	-0.005	0.000	0.000	0.000	0.000
412	B	420	GLY	0	0.027	0.013	27.462	-0.003	-0.003	0.000	0.000	0.000	0.000
413	B	421	ASN	0	-0.025	-0.013	27.014	-0.009	-0.009	0.000	0.000	0.000	0.000
414	B	422	TYR	0	-0.005	-0.022	28.360	-0.006	-0.006	0.000	0.000	0.000	0.000
415	B	423	ALA	0	0.014	-0.007	26.191	-0.006	-0.006	0.000	0.000	0.000	0.000
416	B	424	MET	0	-0.014	0.032	20.046	0.000	0.000	0.000	0.000	0.000	0.000
417	B	425	CYS	0	0.023	0.036	23.983	-0.014	-0.014	0.000	0.000	0.000	0.000
418	B	426	GLY	0	0.062	0.049	26.151	-0.011	-0.011	0.000	0.000	0.000	0.000
419	B	427	ARG	1	0.793	0.871	28.741	0.097	0.097	0.000	0.000	0.000	0.000
420	B	428	GLY	0	-0.028	-0.021	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
421	B	429	LEU	0	-0.059	-0.028	28.595	0.005	0.005	0.000	0.000	0.000	0.000
422	B	430	ASP	-1	-0.895	-0.921	29.691	-0.088	-0.088	0.000	0.000	0.000	0.000
423	B	431	PRO	0	-0.035	-0.016	26.034	-0.006	-0.006	0.000	0.000	0.000	0.000
424	B	432	ARG	1	0.835	0.918	25.581	0.146	0.146	0.000	0.000	0.000	0.000
425	B	433	PHE	0	-0.001	-0.002	25.529	0.009	0.009	0.000	0.000	0.000	0.000
426	B	434	ILE	0	0.000	0.011	25.563	-0.009	-0.009	0.000	0.000	0.000	0.000
427	B	435	PHE	0	0.028	0.020	25.277	0.009	0.009	0.000	0.000	0.000	0.000
428	B	436	ALA	0	0.006	0.012	25.648	-0.007	-0.007	0.000	0.000	0.000	0.000
429	B	437	TRP	0	0.061	0.030	19.466	0.004	0.004	0.000	0.000	0.000	0.000
430	B	438	PRO	0	0.008	0.017	26.645	0.010	0.010	0.000	0.000	0.000	0.000
431	B	439	ASN	0	0.025	-0.018	25.282	0.001	0.001	0.000	0.000	0.000	0.000
432	B	440	SER	0	-0.084	-0.027	27.314	0.010	0.010	0.000	0.000	0.000	0.000
433	B	441	ARG	1	0.902	0.940	28.771	0.063	0.063	0.000	0.000	0.000	0.000
434	B	442	THR	0	-0.001	0.006	30.123	-0.004	-0.004	0.000	0.000	0.000	0.000
435	B	443	ALA	0	0.005	-0.007	32.290	0.003	0.003	0.000	0.000	0.000	0.000
436	B	444	VAL	0	0.016	0.010	33.943	0.000	0.000	0.000	0.000	0.000	0.000
437	B	445	MET	0	-0.008	-0.004	34.352	0.003	0.003	0.000	0.000	0.000	0.000
438	B	446	GLY	0	0.067	0.041	34.296	-0.003	-0.003	0.000	0.000	0.000	0.000
439	B	447	GLY	0	0.018	0.004	34.885	0.003	0.003	0.000	0.000	0.000	0.000
440	B	448	ALA	0	-0.013	-0.020	36.366	0.002	0.002	0.000	0.000	0.000	0.000
441	B	449	GLN	0	0.002	0.006	32.376	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	450	ALA	0	0.052	0.011	38.010	0.001	0.001	0.000	0.000	0.000	0.000
443	B	451	GLY	0	0.007	-0.004	40.562	0.001	0.001	0.000	0.000	0.000	0.000
444	B	452	LYS	1	0.825	0.885	39.154	-0.005	-0.005	0.000	0.000	0.000	0.000
445	B	453	VAL	0	0.000	0.009	40.561	0.002	0.002	0.000	0.000	0.000	0.000
446	B	454	LEU	0	0.012	-0.003	43.383	0.001	0.001	0.000	0.000	0.000	0.000
447	B	455	ARG	1	0.748	0.860	43.988	-0.005	-0.005	0.000	0.000	0.000	0.000
448	B	456	ILE	0	0.055	0.019	43.307	0.001	0.001	0.000	0.000	0.000	0.000
449	B	457	VAL	0	-0.012	0.004	46.571	0.000	0.000	0.000	0.000	0.000	0.000
450	B	458	THR	0	-0.052	-0.053	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	459	GLU	-1	-0.884	-0.910	48.350	0.007	0.007	0.000	0.000	0.000	0.000
452	B	460	GLU	-1	-0.944	-0.957	50.399	0.005	0.005	0.000	0.000	0.000	0.000
453	B	461	LYS	1	0.857	0.949	52.896	0.004	0.004	0.000	0.000	0.000	0.000
454	B	469	ALA	0	0.013	-0.007	55.515	0.000	0.000	0.000	0.000	0.000	0.000
455	B	470	ASP	-1	-0.819	-0.915	56.679	0.002	0.002	0.000	0.000	0.000	0.000
456	B	471	PRO	0	0.046	0.014	53.747	-0.001	-0.001	0.000	0.000	0.000	0.000
457	B	472	LYS	1	0.832	0.903	51.590	-0.002	-0.002	0.000	0.000	0.000	0.000
458	B	473	MET	0	0.009	0.002	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
459	B	474	LEU	0	-0.020	0.006	50.287	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	475	GLU	-1	-0.808	-0.885	48.437	0.002	0.002	0.000	0.000	0.000	0.000
461	B	476	MET	0	-0.001	-0.003	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	477	LEU	0	-0.005	0.004	48.280	-0.002	-0.002	0.000	0.000	0.000	0.000
463	B	478	GLU	-1	-0.767	-0.845	42.807	0.002	0.002	0.000	0.000	0.000	0.000
464	B	479	THR	0	0.018	-0.017	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
465	B	480	VAL	0	-0.023	-0.004	44.240	-0.002	-0.002	0.000	0.000	0.000	0.000
466	B	481	THR	0	-0.053	-0.035	43.150	-0.003	-0.003	0.000	0.000	0.000	0.000
467	B	482	ALA	0	-0.018	0.002	40.316	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	483	GLN	0	0.030	0.013	40.408	-0.004	-0.004	0.000	0.000	0.000	0.000
469	B	484	LYS	1	0.898	0.944	41.573	0.016	0.016	0.000	0.000	0.000	0.000
470	B	485	LEU	0	-0.025	-0.005	37.987	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	486	ASP	-1	-0.771	-0.906	36.089	-0.026	-0.026	0.000	0.000	0.000	0.000
472	B	487	SER	0	-0.068	0.000	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	488	GLN	0	0.015	-0.010	39.186	-0.005	-0.005	0.000	0.000	0.000	0.000
474	B	489	SER	0	-0.071	-0.024	34.364	-0.004	-0.004	0.000	0.000	0.000	0.000
475	B	490	THR	0	-0.016	-0.010	34.065	-0.005	-0.005	0.000	0.000	0.000	0.000
476	B	491	ALA	0	0.087	0.053	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
477	B	492	LEU	0	-0.027	-0.010	33.290	-0.001	-0.001	0.000	0.000	0.000	0.000
478	B	493	TYR	0	0.017	-0.002	36.469	0.000	0.000	0.000	0.000	0.000	0.000
479	B	494	GLY	0	0.034	0.030	34.337	0.001	0.001	0.000	0.000	0.000	0.000
480	B	495	THR	0	-0.008	-0.034	33.349	0.001	0.001	0.000	0.000	0.000	0.000
481	B	496	ALA	0	-0.069	-0.025	35.062	0.000	0.000	0.000	0.000	0.000	0.000
482	B	497	SER	0	-0.042	-0.023	37.851	0.004	0.004	0.000	0.000	0.000	0.000
483	B	498	LEU	0	-0.077	-0.031	35.295	0.001	0.001	0.000	0.000	0.000	0.000
484	B	499	TRP	0	-0.033	-0.011	33.545	-0.002	-0.002	0.000	0.000	0.000	0.000
485	B	500	ASP	-1	-0.784	-0.860	29.976	-0.100	-0.100	0.000	0.000	0.000	0.000
486	B	501	ASP	-1	-0.707	-0.848	29.902	-0.108	-0.108	0.000	0.000	0.000	0.000
487	B	502	GLY	0	-0.005	-0.003	31.424	0.000	0.000	0.000	0.000	0.000	0.000
488	B	503	LEU	0	-0.017	0.007	29.514	-0.005	-0.005	0.000	0.000	0.000	0.000
489	B	504	VAL	0	0.007	0.007	24.640	-0.001	-0.001	0.000	0.000	0.000	0.000
490	B	505	ASP	-1	-0.761	-0.867	25.718	-0.136	-0.136	0.000	0.000	0.000	0.000
491	B	506	PRO	0	0.058	0.015	22.332	-0.016	-0.016	0.000	0.000	0.000	0.000
492	B	507	ARG	1	0.804	0.899	21.159	0.114	0.114	0.000	0.000	0.000	0.000
493	B	508	ASP	-1	-0.870	-0.933	21.473	-0.197	-0.197	0.000	0.000	0.000	0.000
494	B	509	SER	0	-0.037	-0.038	19.106	-0.004	-0.004	0.000	0.000	0.000	0.000
495	B	510	ARG	1	0.789	0.874	12.604	0.603	0.603	0.000	0.000	0.000	0.000
496	B	511	ARG	1	0.899	0.942	17.795	0.215	0.215	0.000	0.000	0.000	0.000
497	B	512	LEU	0	-0.031	-0.006	20.516	0.012	0.012	0.000	0.000	0.000	0.000
498	B	513	LEU	0	-0.002	-0.006	16.939	0.011	0.011	0.000	0.000	0.000	0.000
499	B	514	GLY	0	0.059	0.043	18.544	-0.004	-0.004	0.000	0.000	0.000	0.000
500	B	515	TYR	0	-0.051	-0.043	19.313	0.016	0.016	0.000	0.000	0.000	0.000
501	B	516	LEU	0	0.001	-0.005	22.156	0.013	0.013	0.000	0.000	0.000	0.000
502	B	517	LEU	0	0.028	0.013	16.681	0.016	0.016	0.000	0.000	0.000	0.000
503	B	518	ASP	-1	-0.870	-0.913	20.959	-0.225	-0.225	0.000	0.000	0.000	0.000
504	B	519	ILE	0	-0.021	-0.009	22.902	0.017	0.017	0.000	0.000	0.000	0.000
505	B	520	CYS	0	-0.078	-0.045	22.946	0.017	0.017	0.000	0.000	0.000	0.000
506	B	521	ALA	0	0.004	0.001	21.795	0.010	0.010	0.000	0.000	0.000	0.000
507	B	522	GLU	-1	-0.781	-0.867	23.868	-0.141	-0.141	0.000	0.000	0.000	0.000
508	B	523	ALA	0	0.001	0.003	27.224	0.013	0.013	0.000	0.000	0.000	0.000
509	B	524	GLU	-1	-0.941	-0.945	23.853	-0.176	-0.176	0.000	0.000	0.000	0.000
510	B	525	ALA	0	-0.013	-0.007	26.996	0.009	0.009	0.000	0.000	0.000	0.000
511	B	526	ARG	1	0.858	0.932	28.842	0.133	0.133	0.000	0.000	0.000	0.000
512	B	527	PRO	0	-0.046	-0.007	32.255	0.004	0.004	0.000	0.000	0.000	0.000
513	B	528	LEU	0	0.008	-0.001	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
514	B	529	LYS	1	0.888	0.941	38.505	0.083	0.083	0.000	0.000	0.000	0.000
515	B	530	GLY	0	0.072	0.047	42.220	0.001	0.001	0.000	0.000	0.000	0.000
516	B	531	ASN	0	-0.027	-0.033	43.485	0.003	0.003	0.000	0.000	0.000	0.000
517	B	532	SER	0	-0.008	-0.013	46.900	-0.001	-0.001	0.000	0.000	0.000	0.000
518	B	533	PHE	0	-0.045	-0.031	49.379	0.001	0.001	0.000	0.000	0.000	0.000
519	B	534	GLY	0	0.026	0.040	47.988	0.000	0.000	0.000	0.000	0.000	0.000
520	B	535	VAL	0	-0.028	-0.020	47.992	0.002	0.002	0.000	0.000	0.000	0.000
521	B	536	ALA	0	-0.015	0.004	50.627	0.001	0.001	0.000	0.000	0.000	0.000
522	B	537	ARG	1	0.782	0.866	51.746	0.050	0.050	0.000	0.000	0.000	0.000
523	B	538	PHE	0	0.003	0.002	55.881	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)