FMO DATABASE

FMODB ID: 89KMY

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	523
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9631645.922365
FMO2-HF: Nuclear repulsion	9436123.925422
FMO2-HF: Total energy	-195521.996943
FMO2-MP2: Total energy	-196092.024823

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.
-3.665	-0.141	0.369	-1.345	-2.548	-0.002

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 : 0.028 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	ILE	0	-0.021	-0.004	3.713	0.876	2.444	-0.012	-0.769	-0.786	0.000
4	B	5	GLN	0	-0.028	-0.010	5.573	-0.041	-0.041	0.000	0.000	0.000	0.000
5	B	6	SER	0	-0.060	-0.053	8.862	0.085	0.085	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.951	-0.974	12.312	0.121	0.121	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.065	-0.026	15.273	0.024	0.024	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.877	-0.952	17.663	-0.087	-0.087	0.000	0.000	0.000	0.000
9	B	10	VAL	0	-0.038	-0.031	19.191	0.005	0.005	0.000	0.000	0.000	0.000
10	B	11	ASN	0	-0.094	-0.040	21.918	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.115	0.067	25.025	0.014	0.014	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.983	-1.009	25.891	-0.040	-0.040	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.925	-0.962	24.409	-0.043	-0.043	0.000	0.000	0.000	0.000
14	B	15	PHE	0	0.051	0.034	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	16	ALA	0	-0.005	-0.001	24.665	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	17	ARG	1	1.018	1.007	27.986	0.044	0.044	0.000	0.000	0.000	0.000
17	B	18	ASN	0	0.007	0.019	23.606	0.015	0.015	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.852	0.932	25.883	0.146	0.146	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.986	-0.976	27.347	-0.072	-0.072	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.031	0.000	29.784	0.001	0.001	0.000	0.000	0.000	0.000
21	B	22	MET	0	-0.025	0.015	24.503	0.004	0.004	0.000	0.000	0.000	0.000
22	B	23	LEU	0	-0.010	-0.027	28.900	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.017	0.007	30.727	0.004	0.004	0.000	0.000	0.000	0.000
24	B	25	ALA	0	0.007	-0.002	30.628	0.003	0.003	0.000	0.000	0.000	0.000
25	B	26	VAL	0	-0.047	-0.036	28.425	0.002	0.002	0.000	0.000	0.000	0.000
26	B	27	ALA	0	0.007	0.014	31.653	0.002	0.002	0.000	0.000	0.000	0.000
27	B	28	GLY	0	0.053	0.037	34.910	0.004	0.004	0.000	0.000	0.000	0.000
28	B	29	PHE	0	-0.051	-0.039	30.358	0.005	0.005	0.000	0.000	0.000	0.000
29	B	30	ARG	1	0.947	0.968	29.612	0.137	0.137	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.930	-0.939	35.890	-0.067	-0.067	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.075	-0.058	38.738	0.005	0.005	0.000	0.000	0.000	0.000
32	B	33	GLU	-1	-0.856	-0.928	34.853	-0.107	-0.107	0.000	0.000	0.000	0.000
33	B	34	GLN	0	0.023	0.006	37.928	0.006	0.006	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.986	1.008	41.413	0.061	0.061	0.000	0.000	0.000	0.000
35	B	36	VAL	0	-0.075	-0.040	42.369	0.004	0.004	0.000	0.000	0.000	0.000
36	B	37	LEU	0	-0.026	-0.025	40.138	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.854	-0.913	44.214	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	39	LYS	1	0.874	0.935	47.201	0.051	0.051	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.027	-0.024	46.794	0.003	0.003	0.000	0.000	0.000	0.000
40	B	41	ALA	0	0.025	0.012	48.775	0.000	0.000	0.000	0.000	0.000	0.000
41	B	42	GLU	-1	-0.939	-0.967	50.298	-0.046	-0.046	0.000	0.000	0.000	0.000
42	B	43	ALA	0	-0.084	-0.049	52.422	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.996	1.019	49.112	0.061	0.061	0.000	0.000	0.000	0.000
44	B	45	PRO	0	0.057	0.043	53.558	0.001	0.001	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.871	0.924	57.092	0.044	0.044	0.000	0.000	0.000	0.000
46	B	47	PHE	0	0.058	0.021	51.878	0.001	0.001	0.000	0.000	0.000	0.000
47	B	48	GLU	-1	-0.879	-0.956	54.788	-0.052	-0.052	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.860	0.924	57.149	0.040	0.040	0.000	0.000	0.000	0.000
49	B	50	ARG	1	0.905	0.962	58.156	0.041	0.041	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.039	0.032	58.076	0.000	0.000	0.000	0.000	0.000	0.000
51	B	52	GLN	0	-0.124	-0.061	54.075	0.000	0.000	0.000	0.000	0.000	0.000
52	B	53	LEU	0	0.001	0.014	48.896	0.000	0.000	0.000	0.000	0.000	0.000
53	B	54	LEU	0	0.036	-0.010	48.182	0.001	0.001	0.000	0.000	0.000	0.000
54	B	55	PRO	0	-0.009	-0.006	45.867	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	56	ARG	1	0.920	0.947	37.773	0.091	0.091	0.000	0.000	0.000	0.000
56	B	57	GLU	-1	-0.843	-0.902	43.217	-0.067	-0.067	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.817	0.906	45.456	0.057	0.057	0.000	0.000	0.000	0.000
58	B	59	LEU	0	0.010	-0.006	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	60	ALA	0	-0.020	0.000	40.672	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.015	0.002	41.647	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	62	LEU	0	-0.017	-0.019	40.995	0.000	0.000	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.036	-0.002	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.768	-0.866	35.698	-0.105	-0.105	0.000	0.000	0.000	0.000
64	B	65	PRO	0	0.005	-0.016	36.045	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	66	GLY	0	-0.020	-0.006	33.695	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	67	ALA	0	-0.027	0.006	31.658	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	68	PRO	0	-0.026	-0.017	27.581	0.004	0.004	0.000	0.000	0.000	0.000
68	B	69	PHE	0	0.030	0.008	29.885	0.006	0.006	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.016	0.005	27.045	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-0.874	-0.934	30.464	-0.093	-0.093	0.000	0.000	0.000	0.000
71	B	72	LEU	0	0.031	0.010	30.588	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.009	-0.041	33.448	0.007	0.007	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.041	-0.008	35.154	0.009	0.009	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.050	0.029	35.772	0.006	0.006	0.000	0.000	0.000	0.000
75	B	76	ALA	0	0.008	0.006	38.356	0.005	0.005	0.000	0.000	0.000	0.000
76	B	77	GLY	0	-0.042	-0.038	39.363	0.002	0.002	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.009	0.006	40.915	0.005	0.005	0.000	0.000	0.000	0.000
78	B	79	LYS	1	0.905	0.945	42.859	0.050	0.050	0.000	0.000	0.000	0.000
79	B	80	LEU	0	0.035	0.021	42.371	0.003	0.003	0.000	0.000	0.000	0.000
80	B	81	HIS	0	-0.027	0.007	46.322	0.002	0.002	0.000	0.000	0.000	0.000
81	B	89	ALA	0	-0.070	-0.040	42.595	0.001	0.001	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.095	0.052	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	91	GLY	0	-0.023	-0.017	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	92	GLY	0	0.027	0.014	43.657	0.003	0.003	0.000	0.000	0.000	0.000
85	B	93	ILE	0	-0.079	-0.030	40.914	0.001	0.001	0.000	0.000	0.000	0.000
86	B	94	ILE	0	-0.031	-0.009	39.475	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	95	ALA	0	0.006	-0.021	37.843	0.002	0.002	0.000	0.000	0.000	0.000
88	B	96	GLY	0	0.026	0.007	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	97	ILE	0	-0.032	0.005	30.032	0.005	0.005	0.000	0.000	0.000	0.000
90	B	98	GLY	0	0.042	0.032	31.346	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	99	TYR	0	-0.010	0.009	28.632	0.000	0.000	0.000	0.000	0.000	0.000
92	B	100	ILE	0	0.003	0.000	34.546	0.003	0.003	0.000	0.000	0.000	0.000
93	B	101	ALA	0	0.076	0.029	37.737	0.004	0.004	0.000	0.000	0.000	0.000
94	B	102	GLY	0	0.001	0.012	34.459	0.001	0.001	0.000	0.000	0.000	0.000
95	B	103	VAL	0	-0.028	-0.006	33.963	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	104	ARG	1	0.897	0.967	26.006	0.175	0.175	0.000	0.000	0.000	0.000
97	B	105	CYS	0	-0.025	-0.023	32.965	0.006	0.006	0.000	0.000	0.000	0.000
98	B	106	LEU	0	-0.008	-0.009	34.464	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	107	VAL	0	-0.012	0.003	36.160	0.006	0.006	0.000	0.000	0.000	0.000
100	B	108	SER	0	0.033	-0.002	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	109	ALA	0	0.059	0.021	41.030	0.002	0.002	0.000	0.000	0.000	0.000
102	B	110	SER	0	-0.033	-0.001	44.127	0.000	0.000	0.000	0.000	0.000	0.000
103	B	111	ASN	0	0.023	0.001	44.857	0.000	0.000	0.000	0.000	0.000	0.000
104	B	112	SER	0	0.019	-0.023	46.720	0.002	0.002	0.000	0.000	0.000	0.000
105	B	113	ALA	0	-0.045	-0.012	48.493	0.002	0.002	0.000	0.000	0.000	0.000
106	B	114	ILE	0	-0.026	-0.012	46.548	0.002	0.002	0.000	0.000	0.000	0.000
107	B	115	LYS	1	0.911	0.956	49.630	0.048	0.048	0.000	0.000	0.000	0.000
108	B	116	GLY	0	0.067	0.067	53.002	0.001	0.001	0.000	0.000	0.000	0.000
109	B	117	GLY	0	0.026	0.018	49.770	0.001	0.001	0.000	0.000	0.000	0.000
110	B	118	THR	0	-0.098	-0.083	50.040	0.000	0.000	0.000	0.000	0.000	0.000
111	B	119	ILE	0	-0.015	0.008	46.341	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	120	SER	0	0.015	0.003	46.463	0.002	0.002	0.000	0.000	0.000	0.000
113	B	121	PRO	0	0.095	0.041	46.993	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	122	THR	0	-0.017	-0.019	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	123	GLY	0	0.088	0.041	42.267	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	124	LEU	0	0.031	0.033	43.852	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	125	LYS	1	0.945	0.994	40.382	0.047	0.047	0.000	0.000	0.000	0.000
118	B	126	LYS	1	0.903	0.948	38.013	0.081	0.081	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.067	-0.048	39.140	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	128	LEU	0	-0.016	-0.023	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	129	ARG	1	0.807	0.877	30.283	0.100	0.100	0.000	0.000	0.000	0.000
122	B	130	LEU	0	-0.008	-0.012	35.436	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	131	GLN	0	0.011	0.002	36.578	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	132	GLN	0	0.009	0.035	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.001	0.010	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	134	ALA	0	0.009	0.009	32.859	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	135	MET	0	-0.021	-0.025	35.151	0.000	0.000	0.000	0.000	0.000	0.000
128	B	136	GLU	-1	-0.932	-0.967	30.866	-0.093	-0.093	0.000	0.000	0.000	0.000
129	B	137	ASN	0	-0.040	-0.040	28.356	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	138	LYS	1	0.824	0.922	30.958	0.093	0.093	0.000	0.000	0.000	0.000
131	B	139	LEU	0	-0.014	-0.003	30.911	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	140	PRO	0	0.025	0.006	34.809	0.005	0.005	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.006	0.015	37.722	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	142	VAL	0	-0.001	0.006	40.007	0.004	0.004	0.000	0.000	0.000	0.000
135	B	143	THR	0	-0.040	-0.028	41.647	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	144	LEU	0	-0.013	0.010	44.080	0.003	0.003	0.000	0.000	0.000	0.000
137	B	145	THR	0	0.023	0.001	46.535	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	146	GLU	-1	-0.796	-0.883	49.006	-0.050	-0.050	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.015	0.007	50.256	0.000	0.000	0.000	0.000	0.000	0.000
140	B	148	GLY	0	0.044	0.034	52.077	0.002	0.002	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.016	-0.003	52.873	0.002	0.002	0.000	0.000	0.000	0.000
142	B	150	ALA	0	0.008	0.003	51.707	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.004	0.002	52.316	0.003	0.003	0.000	0.000	0.000	0.000
144	B	152	LEU	0	0.064	0.028	54.184	0.000	0.000	0.000	0.000	0.000	0.000
145	B	153	ASN	0	-0.055	-0.041	55.228	0.002	0.002	0.000	0.000	0.000	0.000
146	B	154	TYR	0	-0.049	-0.025	51.807	0.000	0.000	0.000	0.000	0.000	0.000
147	B	155	ALA	0	0.077	0.049	53.244	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	156	ALA	0	0.019	0.003	54.231	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	157	GLU	-1	-0.960	-0.959	50.230	-0.036	-0.036	0.000	0.000	0.000	0.000
150	B	158	ILE	0	-0.022	-0.029	49.179	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.006	-0.004	50.927	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	160	VAL	0	0.017	0.019	51.948	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	161	GLU	-1	-0.929	-0.976	47.639	-0.036	-0.036	0.000	0.000	0.000	0.000
154	B	162	GLY	0	-0.001	-0.007	47.926	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	163	ALA	0	0.021	0.015	49.372	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.908	0.951	44.707	0.040	0.040	0.000	0.000	0.000	0.000
157	B	165	GLY	0	0.069	0.042	44.937	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	166	PHE	0	0.023	0.013	46.017	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	167	ALA	0	-0.013	-0.015	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.027	-0.033	42.194	0.001	0.001	0.000	0.000	0.000	0.000
161	B	169	GLN	0	-0.037	-0.017	43.690	0.000	0.000	0.000	0.000	0.000	0.000
162	B	170	ALA	0	0.034	0.022	45.477	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	171	ARG	1	0.935	0.961	43.285	0.045	0.045	0.000	0.000	0.000	0.000
164	B	172	ILE	0	0.022	0.002	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	173	SER	0	0.003	0.030	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	174	ALA	0	0.015	0.003	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	175	MET	0	-0.057	-0.016	36.899	0.001	0.001	0.000	0.000	0.000	0.000
168	B	176	GLY	0	0.011	0.010	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	177	ILE	0	-0.102	-0.044	36.758	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	178	PRO	0	0.001	0.003	39.727	0.002	0.002	0.000	0.000	0.000	0.000
171	B	179	GLN	0	-0.026	-0.023	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	180	VAL	0	0.030	0.021	43.867	0.003	0.003	0.000	0.000	0.000	0.000
173	B	181	THR	0	-0.045	-0.044	45.015	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	182	VAL	0	0.016	0.017	47.472	0.002	0.002	0.000	0.000	0.000	0.000
175	B	183	VAL	0	-0.018	-0.038	49.581	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	184	HIS	0	-0.045	-0.046	49.136	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	185	GLY	0	0.050	0.017	53.030	0.001	0.001	0.000	0.000	0.000	0.000
178	B	186	SER	0	-0.051	-0.012	55.432	0.001	0.001	0.000	0.000	0.000	0.000
179	B	187	SER	0	-0.004	-0.007	53.469	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	188	THR	0	0.020	0.011	55.297	0.001	0.001	0.000	0.000	0.000	0.000
181	B	189	ALA	0	-0.011	-0.014	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	190	GLY	0	-0.007	-0.007	55.699	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	191	GLY	0	0.013	0.003	52.649	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	192	ALA	0	0.020	0.005	53.060	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	193	TYR	0	0.016	-0.006	53.257	0.000	0.000	0.000	0.000	0.000	0.000
186	B	194	GLN	0	0.005	0.015	46.505	0.000	0.000	0.000	0.000	0.000	0.000
187	B	195	PRO	0	0.017	0.016	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	196	GLY	0	0.006	0.001	51.464	0.000	0.000	0.000	0.000	0.000	0.000
189	B	197	LEU	0	-0.062	-0.017	49.322	0.001	0.001	0.000	0.000	0.000	0.000
190	B	198	SER	0	-0.023	-0.001	47.581	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	199	ASP	-1	-0.802	-0.882	45.496	-0.057	-0.057	0.000	0.000	0.000	0.000
192	B	200	TYR	0	-0.040	-0.020	45.607	0.002	0.002	0.000	0.000	0.000	0.000
193	B	201	VAL	0	-0.011	-0.015	48.967	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.004	0.009	50.081	0.001	0.001	0.000	0.000	0.000	0.000
195	B	203	VAL	0	-0.012	0.016	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	204	VAL	0	-0.021	-0.006	53.637	0.000	0.000	0.000	0.000	0.000	0.000
197	B	205	ARG	1	0.881	0.881	56.443	0.042	0.042	0.000	0.000	0.000	0.000
198	B	206	GLY	0	-0.008	0.024	60.188	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	207	LYS	1	0.785	0.894	55.765	0.049	0.049	0.000	0.000	0.000	0.000
200	B	208	ALA	0	0.029	0.002	56.716	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.911	0.966	57.846	0.039	0.039	0.000	0.000	0.000	0.000
202	B	210	MET	0	-0.046	-0.015	55.957	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	211	PHE	0	0.062	0.052	58.957	0.001	0.001	0.000	0.000	0.000	0.000
204	B	212	LEU	0	0.019	0.019	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	213	ALA	0	0.027	0.005	61.561	0.000	0.000	0.000	0.000	0.000	0.000
206	B	214	GLY	0	0.037	-0.010	64.206	0.000	0.000	0.000	0.000	0.000	0.000
207	B	215	PRO	0	0.013	0.004	65.153	0.001	0.001	0.000	0.000	0.000	0.000
208	B	216	PRO	0	0.006	0.017	66.618	0.001	0.001	0.000	0.000	0.000	0.000
209	B	217	LEU	0	0.023	-0.020	68.225	0.000	0.000	0.000	0.000	0.000	0.000
210	B	218	LEU	0	-0.026	0.000	62.408	0.000	0.000	0.000	0.000	0.000	0.000
211	B	219	LYS	1	0.904	0.958	66.573	0.025	0.025	0.000	0.000	0.000	0.000
212	B	220	ALA	0	-0.020	-0.011	69.271	0.001	0.001	0.000	0.000	0.000	0.000
213	B	221	ALA	0	-0.021	-0.004	71.269	0.001	0.001	0.000	0.000	0.000	0.000
214	B	222	THR	0	-0.038	-0.022	71.798	0.000	0.000	0.000	0.000	0.000	0.000
215	B	223	GLY	0	0.011	0.002	73.620	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	224	GLU	-1	-0.892	-0.930	72.986	-0.025	-0.025	0.000	0.000	0.000	0.000
217	B	225	ILE	0	-0.054	-0.032	73.489	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	226	ALA	0	0.024	0.013	70.689	0.000	0.000	0.000	0.000	0.000	0.000
219	B	227	SER	0	-0.036	-0.019	69.604	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	228	ASP	-1	-0.887	-0.965	64.452	-0.034	-0.034	0.000	0.000	0.000	0.000
221	B	229	GLU	-1	-0.877	-0.968	63.932	-0.037	-0.037	0.000	0.000	0.000	0.000
222	B	230	GLU	-1	-0.862	-0.932	65.925	-0.027	-0.027	0.000	0.000	0.000	0.000
223	B	231	LEU	0	-0.033	0.005	65.717	0.000	0.000	0.000	0.000	0.000	0.000
224	B	232	GLY	0	-0.031	-0.035	62.955	0.000	0.000	0.000	0.000	0.000	0.000
225	B	233	GLY	0	0.039	0.042	61.578	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	234	ALA	0	0.002	-0.001	59.126	0.000	0.000	0.000	0.000	0.000	0.000
227	B	235	GLU	-1	-0.893	-0.952	60.604	-0.037	-0.037	0.000	0.000	0.000	0.000
228	B	236	LEU	0	0.018	0.016	63.342	0.000	0.000	0.000	0.000	0.000	0.000
229	B	237	HIS	0	-0.008	-0.022	59.241	0.000	0.000	0.000	0.000	0.000	0.000
230	B	238	ALA	0	-0.039	-0.019	59.383	0.000	0.000	0.000	0.000	0.000	0.000
231	B	239	GLN	0	-0.046	-0.022	60.509	0.001	0.001	0.000	0.000	0.000	0.000
232	B	240	VAL	0	-0.021	-0.002	63.938	0.001	0.001	0.000	0.000	0.000	0.000
233	B	241	ALA	0	-0.038	-0.019	62.694	0.000	0.000	0.000	0.000	0.000	0.000
234	B	242	GLY	0	0.037	0.036	60.658	0.000	0.000	0.000	0.000	0.000	0.000
235	B	243	THR	0	-0.090	-0.048	56.590	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	244	ALA	0	-0.023	-0.018	55.232	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	245	GLU	-1	-0.765	-0.837	52.905	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	246	TYR	0	-0.024	-0.018	50.647	0.000	0.000	0.000	0.000	0.000	0.000
239	B	247	LEU	0	0.010	0.008	55.290	0.000	0.000	0.000	0.000	0.000	0.000
240	B	248	ALA	0	-0.020	-0.005	53.944	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	249	GLU	-1	-0.822	-0.876	56.012	-0.042	-0.042	0.000	0.000	0.000	0.000
242	B	250	ASN	0	-0.009	-0.003	54.320	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	251	ASP	-1	-0.720	-0.874	50.932	-0.055	-0.055	0.000	0.000	0.000	0.000
244	B	252	ALA	0	0.020	-0.002	49.844	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	253	ASP	-1	-0.817	-0.908	49.927	-0.055	-0.055	0.000	0.000	0.000	0.000
246	B	254	GLY	0	0.064	0.023	51.244	0.000	0.000	0.000	0.000	0.000	0.000
247	B	255	VAL	0	-0.027	-0.007	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	256	ARG	1	0.868	0.934	46.333	0.054	0.054	0.000	0.000	0.000	0.000
249	B	257	LEU	0	0.030	0.011	47.476	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	258	ALA	0	0.006	0.017	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	259	ARG	1	0.781	0.846	39.819	0.088	0.088	0.000	0.000	0.000	0.000
252	B	260	GLU	-1	-0.922	-0.942	43.884	-0.067	-0.067	0.000	0.000	0.000	0.000
253	B	261	ILE	0	-0.017	-0.013	45.421	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	262	VAL	0	-0.039	-0.021	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	263	GLY	0	-0.006	-0.012	41.409	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	264	MET	0	-0.046	-0.007	42.476	0.000	0.000	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.030	-0.001	41.143	0.002	0.002	0.000	0.000	0.000	0.000
258	B	266	PRO	0	0.023	0.018	40.648	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	267	TRP	0	0.028	0.001	34.684	0.001	0.001	0.000	0.000	0.000	0.000
260	B	268	ASN	0	0.010	-0.032	33.432	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	269	ALA	0	-0.012	0.009	34.055	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	270	GLN	0	-0.072	-0.035	35.744	0.004	0.004	0.000	0.000	0.000	0.000
263	B	271	LEU	0	-0.065	-0.013	30.016	0.001	0.001	0.000	0.000	0.000	0.000
264	B	272	PRO	0	0.022	0.027	28.531	0.003	0.003	0.000	0.000	0.000	0.000
265	B	273	ALA	0	0.024	0.007	29.247	-0.008	-0.008	0.000	0.000	0.000	0.000
266	B	274	ARG	1	1.021	1.023	18.554	0.249	0.249	0.000	0.000	0.000	0.000
267	B	275	PRO	0	-0.038	-0.025	23.983	0.000	0.000	0.000	0.000	0.000	0.000
268	B	276	ALA	0	0.057	0.022	19.590	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	277	ARG	1	0.866	0.904	18.392	0.245	0.245	0.000	0.000	0.000	0.000
270	B	278	SER	0	-0.031	-0.004	14.797	-0.019	-0.019	0.000	0.000	0.000	0.000
271	B	279	TRP	0	0.014	0.022	12.355	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	280	ARG	1	0.931	0.971	8.722	0.836	0.836	0.000	0.000	0.000	0.000
273	B	281	GLU	-1	-0.819	-0.927	11.357	-0.594	-0.594	0.000	0.000	0.000	0.000
274	B	282	PRO	0	-0.045	-0.019	10.245	-0.169	-0.169	0.000	0.000	0.000	0.000
275	B	283	LEU	0	-0.026	-0.015	6.769	0.111	0.111	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.024	0.003	9.108	0.233	0.233	0.000	0.000	0.000	0.000
277	B	285	PRO	0	0.010	0.010	14.043	-0.022	-0.022	0.000	0.000	0.000	0.000
278	B	286	VAL	0	0.061	0.009	16.728	0.025	0.025	0.000	0.000	0.000	0.000
279	B	287	GLU	-1	-0.892	-0.952	18.280	-0.172	-0.172	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.785	-0.912	16.601	-0.352	-0.352	0.000	0.000	0.000	0.000
281	B	289	LEU	0	-0.024	-0.017	16.799	0.020	0.020	0.000	0.000	0.000	0.000
282	B	290	LEU	0	-0.078	-0.037	20.156	0.023	0.023	0.000	0.000	0.000	0.000
283	B	291	GLY	0	0.028	0.004	22.481	0.020	0.020	0.000	0.000	0.000	0.000
284	B	292	VAL	0	-0.021	0.006	17.646	0.013	0.013	0.000	0.000	0.000	0.000
285	B	293	VAL	0	-0.054	-0.022	20.460	0.013	0.013	0.000	0.000	0.000	0.000
286	B	294	PRO	0	-0.039	-0.014	21.930	0.004	0.004	0.000	0.000	0.000	0.000
287	B	295	ALA	0	0.030	0.011	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	296	ASP	-1	-0.939	-0.974	28.073	-0.023	-0.023	0.000	0.000	0.000	0.000
289	B	297	PRO	0	-0.006	0.003	27.517	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	298	LYS	1	0.920	0.939	27.352	0.015	0.015	0.000	0.000	0.000	0.000
291	B	299	LYS	1	0.981	1.011	23.433	0.040	0.040	0.000	0.000	0.000	0.000
292	B	300	PRO	0	-0.025	-0.018	22.043	-0.012	-0.012	0.000	0.000	0.000	0.000
293	B	301	TYR	0	0.009	-0.007	17.918	0.010	0.010	0.000	0.000	0.000	0.000
294	B	302	ASP	-1	-0.708	-0.829	12.644	-0.066	-0.066	0.000	0.000	0.000	0.000
295	B	303	VAL	0	0.009	-0.002	13.878	-0.050	-0.050	0.000	0.000	0.000	0.000
296	B	304	ARG	1	0.818	0.881	8.865	-0.080	-0.080	0.000	0.000	0.000	0.000
297	B	305	GLU	-1	-0.728	-0.814	11.592	-0.447	-0.447	0.000	0.000	0.000	0.000
298	B	306	ILE	0	-0.018	0.000	13.930	-0.046	-0.046	0.000	0.000	0.000	0.000
299	B	307	VAL	0	-0.011	-0.010	9.342	-0.048	-0.048	0.000	0.000	0.000	0.000
300	B	308	ALA	0	0.005	0.008	9.495	-0.138	-0.138	0.000	0.000	0.000	0.000
301	B	309	ARG	1	0.780	0.874	10.560	0.325	0.325	0.000	0.000	0.000	0.000
302	B	310	ILE	0	-0.035	-0.023	12.619	0.060	0.060	0.000	0.000	0.000	0.000
303	B	311	ALA	0	0.003	0.027	8.122	0.067	0.067	0.000	0.000	0.000	0.000
304	B	312	ASP	-1	-0.707	-0.850	8.998	-0.863	-0.863	0.000	0.000	0.000	0.000
305	B	313	GLY	0	-0.014	-0.006	6.811	-0.290	-0.290	0.000	0.000	0.000	0.000
306	B	314	SER	0	-0.061	-0.063	6.197	-0.441	-0.441	0.000	0.000	0.000	0.000
307	B	315	GLU	-1	-1.010	-0.992	2.523	-5.526	-3.954	0.383	-0.540	-1.416	-0.002
308	B	316	PHE	0	-0.012	0.002	4.011	1.106	1.337	-0.001	-0.020	-0.210	0.000
309	B	317	LEU	0	-0.040	-0.012	4.542	0.038	0.191	-0.001	-0.016	-0.136	0.000
310	B	318	ASP	-1	-0.800	-0.895	5.757	0.087	0.087	0.000	0.000	0.000	0.000
311	B	319	PHE	0	0.002	0.002	8.118	0.160	0.160	0.000	0.000	0.000	0.000
312	B	320	LYS	1	0.889	0.915	11.502	-0.181	-0.181	0.000	0.000	0.000	0.000
313	B	321	ASN	0	0.036	0.008	11.326	-0.122	-0.122	0.000	0.000	0.000	0.000
314	B	322	GLU	-1	-0.918	-0.955	13.320	0.504	0.504	0.000	0.000	0.000	0.000
315	B	323	PHE	0	-0.103	-0.043	15.456	-0.039	-0.039	0.000	0.000	0.000	0.000
316	B	324	ASP	-1	-0.812	-0.909	17.014	0.062	0.062	0.000	0.000	0.000	0.000
317	B	325	GLY	0	0.084	0.049	15.667	0.007	0.007	0.000	0.000	0.000	0.000
318	B	326	GLN	0	-0.037	-0.017	16.598	-0.028	-0.028	0.000	0.000	0.000	0.000
319	B	327	THR	0	-0.022	0.000	18.132	-0.036	-0.036	0.000	0.000	0.000	0.000
320	B	328	VAL	0	-0.010	0.010	12.287	0.036	0.036	0.000	0.000	0.000	0.000
321	B	329	CYS	0	-0.025	-0.012	13.408	-0.025	-0.025	0.000	0.000	0.000	0.000
322	B	330	GLY	0	0.044	0.015	10.044	0.066	0.066	0.000	0.000	0.000	0.000
323	B	331	HIS	0	0.012	0.014	8.426	-0.051	-0.051	0.000	0.000	0.000	0.000
324	B	332	LEU	0	0.032	0.020	7.596	-0.202	-0.202	0.000	0.000	0.000	0.000
325	B	333	ARG	1	0.898	0.947	8.418	0.794	0.794	0.000	0.000	0.000	0.000
326	B	334	ILE	0	0.048	0.037	10.299	-0.122	-0.122	0.000	0.000	0.000	0.000
327	B	335	GLU	-1	-0.910	-0.974	13.156	-0.302	-0.302	0.000	0.000	0.000	0.000
328	B	336	GLY	0	-0.030	-0.011	13.038	0.064	0.064	0.000	0.000	0.000	0.000
329	B	337	HIS	0	-0.055	-0.024	13.865	0.025	0.025	0.000	0.000	0.000	0.000
330	B	338	ALA	0	-0.036	-0.020	12.099	-0.064	-0.064	0.000	0.000	0.000	0.000
331	B	339	CYS	0	0.007	-0.021	12.171	0.047	0.047	0.000	0.000	0.000	0.000
332	B	340	GLY	0	0.036	0.033	12.056	-0.051	-0.051	0.000	0.000	0.000	0.000
333	B	341	LEU	0	-0.068	-0.026	12.663	0.010	0.010	0.000	0.000	0.000	0.000
334	B	342	ILE	0	0.016	-0.012	14.523	0.043	0.043	0.000	0.000	0.000	0.000
335	B	343	GLY	0	0.053	0.023	16.422	-0.019	-0.019	0.000	0.000	0.000	0.000
336	B	344	ASN	0	-0.063	-0.061	17.554	0.021	0.021	0.000	0.000	0.000	0.000
337	B	345	ASN	0	0.046	0.017	14.924	-0.044	-0.044	0.000	0.000	0.000	0.000
338	B	346	GLY	0	0.014	0.001	19.044	0.020	0.020	0.000	0.000	0.000	0.000
339	B	347	PRO	0	-0.047	-0.023	22.428	-0.011	-0.011	0.000	0.000	0.000	0.000
340	B	348	ILE	0	0.001	0.011	23.250	0.007	0.007	0.000	0.000	0.000	0.000
341	B	349	THR	0	0.055	0.019	22.970	-0.004	-0.004	0.000	0.000	0.000	0.000
342	B	350	PRO	0	-0.001	-0.014	24.819	-0.005	-0.005	0.000	0.000	0.000	0.000
343	B	351	GLN	0	0.010	0.006	22.015	-0.010	-0.010	0.000	0.000	0.000	0.000
344	B	352	GLY	0	0.068	0.036	20.596	0.003	0.003	0.000	0.000	0.000	0.000
345	B	353	ALA	0	0.038	0.005	21.252	-0.011	-0.011	0.000	0.000	0.000	0.000
346	B	354	ALA	0	-0.064	-0.023	23.502	-0.008	-0.008	0.000	0.000	0.000	0.000
347	B	355	LYS	1	0.830	0.913	14.164	-0.110	-0.110	0.000	0.000	0.000	0.000
348	B	356	ALA	0	0.049	0.026	19.153	-0.008	-0.008	0.000	0.000	0.000	0.000
349	B	357	ALA	0	0.005	-0.005	20.333	-0.015	-0.015	0.000	0.000	0.000	0.000
350	B	358	GLN	0	0.009	0.009	18.806	0.000	0.000	0.000	0.000	0.000	0.000
351	B	359	PHE	0	0.010	0.002	12.879	0.002	0.002	0.000	0.000	0.000	0.000
352	B	360	ILE	0	0.011	0.002	17.860	-0.021	-0.021	0.000	0.000	0.000	0.000
353	B	361	GLN	0	-0.016	-0.016	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
354	B	362	LEU	0	-0.037	-0.010	15.741	0.002	0.002	0.000	0.000	0.000	0.000
355	B	363	CYS	0	-0.040	-0.011	16.215	-0.020	-0.020	0.000	0.000	0.000	0.000
356	B	364	GLU	-1	-0.773	-0.893	17.959	-0.092	-0.092	0.000	0.000	0.000	0.000
357	B	365	GLN	0	-0.097	-0.042	19.660	-0.002	-0.002	0.000	0.000	0.000	0.000
358	B	366	SER	0	-0.054	-0.002	16.680	-0.009	-0.009	0.000	0.000	0.000	0.000
359	B	367	ASN	0	-0.036	-0.025	18.566	-0.014	-0.014	0.000	0.000	0.000	0.000
360	B	368	THR	0	-0.055	-0.036	14.342	-0.033	-0.033	0.000	0.000	0.000	0.000
361	B	369	PRO	0	0.027	0.007	17.045	0.022	0.022	0.000	0.000	0.000	0.000
362	B	370	LEU	0	-0.014	-0.009	16.879	-0.025	-0.025	0.000	0.000	0.000	0.000
363	B	371	LEU	0	-0.001	0.002	15.102	0.001	0.001	0.000	0.000	0.000	0.000
364	B	372	PHE	0	0.023	0.001	17.557	0.006	0.006	0.000	0.000	0.000	0.000
365	B	373	LEU	0	0.003	-0.006	15.836	-0.005	-0.005	0.000	0.000	0.000	0.000
366	B	374	HIS	0	-0.059	-0.011	19.819	0.023	0.023	0.000	0.000	0.000	0.000
367	B	375	ASN	0	0.051	0.000	21.126	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	376	THR	0	-0.009	0.013	23.169	0.018	0.018	0.000	0.000	0.000	0.000
369	B	377	THR	0	0.025	0.001	25.027	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	378	GLY	0	-0.021	-0.005	27.164	0.004	0.004	0.000	0.000	0.000	0.000
371	B	379	PHE	0	-0.021	-0.015	27.067	0.001	0.001	0.000	0.000	0.000	0.000
372	B	380	MET	0	-0.001	0.011	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	381	VAL	0	0.032	0.014	29.137	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	382	GLY	0	0.062	0.018	32.727	0.004	0.004	0.000	0.000	0.000	0.000
375	B	383	THR	0	0.014	-0.014	34.772	0.002	0.002	0.000	0.000	0.000	0.000
376	B	384	GLU	-1	-0.907	-0.949	29.709	0.077	0.077	0.000	0.000	0.000	0.000
377	B	385	SER	0	0.047	0.013	30.578	0.004	0.004	0.000	0.000	0.000	0.000
378	B	386	GLU	-1	-0.873	-0.959	31.750	0.020	0.020	0.000	0.000	0.000	0.000
379	B	387	ARG	1	0.863	0.947	34.674	-0.051	-0.051	0.000	0.000	0.000	0.000
380	B	388	GLN	0	-0.012	-0.007	28.950	0.002	0.002	0.000	0.000	0.000	0.000
381	B	389	GLY	0	-0.044	-0.021	30.291	0.002	0.002	0.000	0.000	0.000	0.000
382	B	390	VAL	0	0.033	0.025	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
383	B	391	ILE	0	0.077	0.046	30.721	-0.005	-0.005	0.000	0.000	0.000	0.000
384	B	392	LYS	1	0.932	0.973	31.558	-0.045	-0.045	0.000	0.000	0.000	0.000
385	B	393	HIS	0	0.036	-0.005	26.938	-0.008	-0.008	0.000	0.000	0.000	0.000
386	B	394	GLY	0	0.085	0.049	27.635	-0.004	-0.004	0.000	0.000	0.000	0.000
387	B	395	SER	0	-0.047	-0.032	28.958	-0.009	-0.009	0.000	0.000	0.000	0.000
388	B	396	LYS	1	0.859	0.935	27.785	-0.032	-0.032	0.000	0.000	0.000	0.000
389	B	397	MET	0	-0.018	0.017	22.146	0.001	0.001	0.000	0.000	0.000	0.000
390	B	398	ILE	0	0.036	0.016	26.277	-0.009	-0.009	0.000	0.000	0.000	0.000
391	B	399	GLN	0	-0.013	-0.007	28.945	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	400	ALA	0	0.004	0.001	24.505	-0.003	-0.003	0.000	0.000	0.000	0.000
393	B	401	VAL	0	-0.021	-0.009	24.245	-0.009	-0.009	0.000	0.000	0.000	0.000
394	B	402	ALA	0	-0.016	-0.022	26.329	-0.006	-0.006	0.000	0.000	0.000	0.000
395	B	403	ASN	0	-0.073	-0.033	28.829	-0.004	-0.004	0.000	0.000	0.000	0.000
396	B	404	ALA	0	0.013	0.031	24.142	0.000	0.000	0.000	0.000	0.000	0.000
397	B	405	ARG	1	0.872	0.925	26.169	0.064	0.064	0.000	0.000	0.000	0.000
398	B	406	VAL	0	0.015	0.036	21.156	-0.006	-0.006	0.000	0.000	0.000	0.000
399	B	407	PRO	0	-0.027	-0.022	21.667	0.008	0.008	0.000	0.000	0.000	0.000
400	B	408	LYS	1	0.887	0.964	21.535	0.089	0.089	0.000	0.000	0.000	0.000
401	B	409	LEU	0	0.018	0.018	19.407	0.012	0.012	0.000	0.000	0.000	0.000
402	B	410	THR	0	0.002	-0.030	20.927	-0.013	-0.013	0.000	0.000	0.000	0.000
403	B	411	LEU	0	0.010	-0.001	19.359	0.001	0.001	0.000	0.000	0.000	0.000
404	B	412	VAL	0	-0.015	-0.025	22.253	0.002	0.002	0.000	0.000	0.000	0.000
405	B	413	VAL	0	0.043	0.025	20.020	0.000	0.000	0.000	0.000	0.000	0.000
406	B	414	GLY	0	0.037	0.025	23.319	0.002	0.002	0.000	0.000	0.000	0.000
407	B	415	GLY	0	-0.005	-0.001	25.325	0.004	0.004	0.000	0.000	0.000	0.000
408	B	416	SER	0	0.012	0.007	25.992	-0.004	-0.004	0.000	0.000	0.000	0.000
409	B	417	TYR	0	0.021	0.000	28.385	0.001	0.001	0.000	0.000	0.000	0.000
410	B	418	GLY	0	0.032	0.018	30.364	0.003	0.003	0.000	0.000	0.000	0.000
411	B	419	ALA	0	-0.005	-0.010	31.616	-0.004	-0.004	0.000	0.000	0.000	0.000
412	B	420	GLY	0	0.030	0.013	27.431	0.000	0.000	0.000	0.000	0.000	0.000
413	B	421	ASN	0	-0.036	-0.021	26.993	-0.006	-0.006	0.000	0.000	0.000	0.000
414	B	422	TYR	0	-0.022	-0.025	28.552	-0.004	-0.004	0.000	0.000	0.000	0.000
415	B	423	ALA	0	0.018	-0.008	26.272	-0.004	-0.004	0.000	0.000	0.000	0.000
416	B	424	MET	0	-0.021	0.029	20.072	0.005	0.005	0.000	0.000	0.000	0.000
417	B	425	CYS	0	0.037	0.044	24.167	-0.014	-0.014	0.000	0.000	0.000	0.000
418	B	426	GLY	0	0.056	0.053	26.357	-0.013	-0.013	0.000	0.000	0.000	0.000
419	B	427	ARG	1	0.812	0.882	28.813	0.096	0.096	0.000	0.000	0.000	0.000
420	B	428	GLY	0	-0.034	-0.025	31.536	0.000	0.000	0.000	0.000	0.000	0.000
421	B	429	LEU	0	-0.056	-0.024	28.825	0.006	0.006	0.000	0.000	0.000	0.000
422	B	430	ASP	-1	-0.922	-0.943	29.893	-0.071	-0.071	0.000	0.000	0.000	0.000
423	B	431	PRO	0	-0.034	-0.018	26.108	-0.004	-0.004	0.000	0.000	0.000	0.000
424	B	432	ARG	1	0.874	0.941	25.411	0.130	0.130	0.000	0.000	0.000	0.000
425	B	433	PHE	0	0.003	0.005	25.288	0.006	0.006	0.000	0.000	0.000	0.000
426	B	434	ILE	0	-0.013	0.006	25.367	-0.007	-0.007	0.000	0.000	0.000	0.000
427	B	435	PHE	0	0.038	0.025	25.124	0.007	0.007	0.000	0.000	0.000	0.000
428	B	436	ALA	0	0.002	0.011	25.466	-0.007	-0.007	0.000	0.000	0.000	0.000
429	B	437	TRP	0	0.043	0.027	19.547	0.002	0.002	0.000	0.000	0.000	0.000
430	B	438	PRO	0	0.015	0.011	26.489	0.013	0.013	0.000	0.000	0.000	0.000
431	B	439	ASN	0	0.024	-0.020	25.318	0.003	0.003	0.000	0.000	0.000	0.000
432	B	440	SER	0	-0.096	-0.029	27.178	0.012	0.012	0.000	0.000	0.000	0.000
433	B	441	ARG	1	0.920	0.947	28.748	0.080	0.080	0.000	0.000	0.000	0.000
434	B	442	THR	0	0.002	0.007	30.098	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	443	ALA	0	-0.013	-0.015	32.261	0.003	0.003	0.000	0.000	0.000	0.000
436	B	444	VAL	0	0.030	0.017	33.916	0.001	0.001	0.000	0.000	0.000	0.000
437	B	445	MET	0	0.008	-0.002	34.335	0.004	0.004	0.000	0.000	0.000	0.000
438	B	446	GLY	0	0.046	0.033	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
439	B	447	GLY	0	0.048	0.022	34.869	0.004	0.004	0.000	0.000	0.000	0.000
440	B	448	ALA	0	-0.019	-0.024	36.389	0.003	0.003	0.000	0.000	0.000	0.000
441	B	449	GLN	0	-0.012	-0.007	32.383	0.003	0.003	0.000	0.000	0.000	0.000
442	B	450	ALA	0	0.052	0.018	37.999	0.002	0.002	0.000	0.000	0.000	0.000
443	B	451	GLY	0	0.011	-0.006	40.546	0.001	0.001	0.000	0.000	0.000	0.000
444	B	452	LYS	1	0.888	0.934	38.903	0.000	0.000	0.000	0.000	0.000	0.000
445	B	453	VAL	0	0.007	0.012	40.575	0.002	0.002	0.000	0.000	0.000	0.000
446	B	454	LEU	0	0.013	0.001	43.371	0.001	0.001	0.000	0.000	0.000	0.000
447	B	455	ARG	1	0.878	0.952	43.270	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	456	ILE	0	0.040	0.015	43.352	0.001	0.001	0.000	0.000	0.000	0.000
449	B	457	VAL	0	0.004	0.016	46.566	0.001	0.001	0.000	0.000	0.000	0.000
450	B	458	THR	0	-0.073	-0.073	49.128	0.000	0.000	0.000	0.000	0.000	0.000
451	B	459	GLU	-1	-0.998	-0.996	48.906	0.005	0.005	0.000	0.000	0.000	0.000
452	B	460	GLU	-1	-0.961	-0.970	50.282	0.008	0.008	0.000	0.000	0.000	0.000
453	B	461	LYS	1	0.872	0.963	52.915	0.004	0.004	0.000	0.000	0.000	0.000
454	B	469	ALA	0	0.024	-0.006	55.492	0.000	0.000	0.000	0.000	0.000	0.000
455	B	470	ASP	-1	-0.871	-0.949	56.677	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	471	PRO	0	0.070	0.024	53.746	-0.001	-0.001	0.000	0.000	0.000	0.000
457	B	472	LYS	1	0.924	0.980	51.724	0.004	0.004	0.000	0.000	0.000	0.000
458	B	473	MET	0	0.001	0.004	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
459	B	474	LEU	0	-0.004	0.012	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	475	GLU	-1	-0.868	-0.935	48.436	-0.004	-0.004	0.000	0.000	0.000	0.000
461	B	476	MET	0	-0.028	-0.024	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	477	LEU	0	-0.018	-0.002	48.352	-0.002	-0.002	0.000	0.000	0.000	0.000
463	B	478	GLU	-1	-0.827	-0.914	42.865	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	479	THR	0	0.023	-0.006	43.935	-0.002	-0.002	0.000	0.000	0.000	0.000
465	B	480	VAL	0	-0.034	-0.010	44.233	-0.003	-0.003	0.000	0.000	0.000	0.000
466	B	481	THR	0	-0.026	0.001	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
467	B	482	ALA	0	-0.026	-0.002	40.323	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	483	GLN	0	0.031	0.010	40.395	-0.005	-0.005	0.000	0.000	0.000	0.000
469	B	484	LYS	1	0.893	0.945	41.559	0.021	0.021	0.000	0.000	0.000	0.000
470	B	485	LEU	0	-0.020	-0.003	37.999	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	486	ASP	-1	-0.788	-0.914	36.527	-0.035	-0.035	0.000	0.000	0.000	0.000
472	B	487	SER	0	-0.079	-0.011	37.265	-0.006	-0.006	0.000	0.000	0.000	0.000
473	B	488	GLN	0	0.012	-0.012	39.166	-0.005	-0.005	0.000	0.000	0.000	0.000
474	B	489	SER	0	-0.088	-0.035	34.288	-0.004	-0.004	0.000	0.000	0.000	0.000
475	B	490	THR	0	0.008	0.012	34.041	-0.007	-0.007	0.000	0.000	0.000	0.000
476	B	491	ALA	0	0.083	0.050	31.335	0.001	0.001	0.000	0.000	0.000	0.000
477	B	492	LEU	0	-0.017	-0.004	33.118	0.001	0.001	0.000	0.000	0.000	0.000
478	B	493	TYR	0	0.023	-0.001	36.303	0.002	0.002	0.000	0.000	0.000	0.000
479	B	494	GLY	0	0.018	0.016	34.147	0.003	0.003	0.000	0.000	0.000	0.000
480	B	495	THR	0	-0.004	-0.037	33.189	0.003	0.003	0.000	0.000	0.000	0.000
481	B	496	ALA	0	-0.071	-0.023	34.883	0.001	0.001	0.000	0.000	0.000	0.000
482	B	497	SER	0	-0.036	-0.018	37.664	0.005	0.005	0.000	0.000	0.000	0.000
483	B	498	LEU	0	-0.072	-0.031	35.375	0.003	0.003	0.000	0.000	0.000	0.000
484	B	499	TRP	0	-0.037	-0.017	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
485	B	500	ASP	-1	-0.793	-0.861	29.824	-0.106	-0.106	0.000	0.000	0.000	0.000
486	B	501	ASP	-1	-0.711	-0.860	29.622	-0.106	-0.106	0.000	0.000	0.000	0.000
487	B	502	GLY	0	-0.018	-0.014	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	503	LEU	0	-0.019	0.005	29.350	-0.005	-0.005	0.000	0.000	0.000	0.000
489	B	504	VAL	0	0.016	0.014	24.390	-0.001	-0.001	0.000	0.000	0.000	0.000
490	B	505	ASP	-1	-0.749	-0.853	25.733	-0.178	-0.178	0.000	0.000	0.000	0.000
491	B	506	PRO	0	0.047	0.007	22.274	-0.016	-0.016	0.000	0.000	0.000	0.000
492	B	507	ARG	1	0.846	0.892	21.054	0.161	0.161	0.000	0.000	0.000	0.000
493	B	508	ASP	-1	-0.890	-0.955	21.401	-0.235	-0.235	0.000	0.000	0.000	0.000
494	B	509	SER	0	-0.045	-0.028	19.018	0.001	0.001	0.000	0.000	0.000	0.000
495	B	510	ARG	1	0.859	0.908	12.277	0.674	0.674	0.000	0.000	0.000	0.000
496	B	511	ARG	1	0.948	0.987	17.693	0.266	0.266	0.000	0.000	0.000	0.000
497	B	512	LEU	0	-0.025	-0.005	20.432	0.017	0.017	0.000	0.000	0.000	0.000
498	B	513	LEU	0	-0.006	-0.007	16.645	0.016	0.016	0.000	0.000	0.000	0.000
499	B	514	GLY	0	0.057	0.042	18.437	0.002	0.002	0.000	0.000	0.000	0.000
500	B	515	TYR	0	-0.035	-0.043	19.206	0.023	0.023	0.000	0.000	0.000	0.000
501	B	516	LEU	0	-0.020	-0.020	21.987	0.017	0.017	0.000	0.000	0.000	0.000
502	B	517	LEU	0	0.024	0.010	16.484	0.021	0.021	0.000	0.000	0.000	0.000
503	B	518	ASP	-1	-0.924	-0.962	20.817	-0.237	-0.237	0.000	0.000	0.000	0.000
504	B	519	ILE	0	-0.075	-0.029	22.789	0.020	0.020	0.000	0.000	0.000	0.000
505	B	520	CYS	0	-0.077	-0.041	22.858	0.019	0.019	0.000	0.000	0.000	0.000
506	B	521	ALA	0	0.013	0.007	21.676	0.013	0.013	0.000	0.000	0.000	0.000
507	B	522	GLU	-1	-0.845	-0.919	23.735	-0.133	-0.133	0.000	0.000	0.000	0.000
508	B	523	ALA	0	-0.008	-0.004	27.105	0.013	0.013	0.000	0.000	0.000	0.000
509	B	524	GLU	-1	-0.956	-0.963	23.763	-0.128	-0.128	0.000	0.000	0.000	0.000
510	B	525	ALA	0	-0.011	-0.007	26.919	0.009	0.009	0.000	0.000	0.000	0.000
511	B	526	ARG	1	0.857	0.935	28.719	0.118	0.118	0.000	0.000	0.000	0.000
512	B	527	PRO	0	-0.034	-0.003	32.131	0.005	0.005	0.000	0.000	0.000	0.000
513	B	528	LEU	0	0.000	0.000	35.415	-0.002	-0.002	0.000	0.000	0.000	0.000
514	B	529	LYS	1	0.889	0.937	38.369	0.068	0.068	0.000	0.000	0.000	0.000
515	B	530	GLY	0	0.069	0.047	42.085	0.000	0.000	0.000	0.000	0.000	0.000
516	B	531	ASN	0	-0.027	-0.039	43.333	0.001	0.001	0.000	0.000	0.000	0.000
517	B	532	SER	0	0.000	-0.010	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
518	B	533	PHE	0	-0.054	-0.032	49.303	0.001	0.001	0.000	0.000	0.000	0.000
519	B	534	GLY	0	0.031	0.045	47.831	0.000	0.000	0.000	0.000	0.000	0.000
520	B	535	VAL	0	-0.015	-0.018	47.900	0.002	0.002	0.000	0.000	0.000	0.000
521	B	536	ALA	0	-0.017	0.005	50.480	0.000	0.000	0.000	0.000	0.000	0.000
522	B	537	ARG	1	0.795	0.869	51.641	0.046	0.046	0.000	0.000	0.000	0.000
523	B	538	PHE	0	0.001	0.000	55.738	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)