FMO DATABASE

FMODB ID: 6GG8Z

Calculation Name: 5MLK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MLK

Chain ID: B

ChEMBL ID:

UniProt ID: P96890

Base Structure: X-ray

Registration Date: 2023-09-27

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6411177.303022
FMO2-HF: Nuclear repulsion	6266948.18607
FMO2-HF: Total energy	-144229.116952
FMO2-MP2: Total energy	-144659.964337

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:10:ALA)

Summations of interaction energy for fragment #1(B:10:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.25	-1.477	0.191	-0.782	-1.182	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.027

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	12	ILE	0	0.000	0.003	3.872	-0.375	0.944	-0.017	-0.653	-0.649	0.002
4	B	13	SER	0	-0.074	-0.040	6.783	0.244	0.244	0.000	0.000	0.000	0.000
5	B	14	LYS	1	0.800	0.891	8.916	0.158	0.158	0.000	0.000	0.000	0.000
6	B	15	VAL	0	-0.026	-0.003	10.036	-0.099	-0.099	0.000	0.000	0.000	0.000
7	B	16	LEU	0	0.012	0.013	12.037	0.067	0.067	0.000	0.000	0.000	0.000
8	B	17	VAL	0	-0.010	-0.009	14.272	-0.052	-0.052	0.000	0.000	0.000	0.000
9	B	18	ALA	0	0.004	0.012	16.671	0.031	0.031	0.000	0.000	0.000	0.000
10	B	19	ASN	0	-0.091	-0.066	18.331	0.019	0.019	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.854	0.892	21.626	0.115	0.115	0.000	0.000	0.000	0.000
12	B	21	GLY	0	0.040	0.017	24.912	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	22	GLU	-1	-0.736	-0.853	25.966	-0.144	-0.144	0.000	0.000	0.000	0.000
14	B	23	ILE	0	0.002	0.026	21.218	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	24	ALA	0	0.039	0.021	21.184	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	25	VAL	0	-0.007	-0.004	21.620	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	26	ARG	1	0.748	0.844	21.374	0.171	0.171	0.000	0.000	0.000	0.000
18	B	27	VAL	0	0.001	-0.008	16.642	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	28	ILE	0	-0.009	-0.005	18.248	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	29	ARG	1	0.816	0.915	19.969	0.106	0.106	0.000	0.000	0.000	0.000
21	B	30	ALA	0	0.094	0.052	18.154	0.006	0.006	0.000	0.000	0.000	0.000
22	B	31	ALA	0	-0.035	-0.020	15.644	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	32	ARG	1	0.789	0.875	16.570	0.089	0.089	0.000	0.000	0.000	0.000
24	B	33	ASP	-1	-0.920	-0.962	19.203	-0.085	-0.085	0.000	0.000	0.000	0.000
25	B	34	ALA	0	-0.067	-0.034	14.489	0.015	0.015	0.000	0.000	0.000	0.000
26	B	35	GLY	0	-0.048	-0.019	15.120	0.020	0.020	0.000	0.000	0.000	0.000
27	B	36	LEU	0	-0.070	-0.031	10.754	0.016	0.016	0.000	0.000	0.000	0.000
28	B	37	PRO	0	-0.033	-0.007	13.177	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	38	SER	0	0.010	-0.034	14.325	-0.044	-0.044	0.000	0.000	0.000	0.000
30	B	39	VAL	0	0.002	-0.010	15.233	0.029	0.029	0.000	0.000	0.000	0.000
31	B	40	ALA	0	0.029	0.021	17.630	-0.026	-0.026	0.000	0.000	0.000	0.000
32	B	41	VAL	0	-0.006	-0.011	19.063	0.008	0.008	0.000	0.000	0.000	0.000
33	B	42	TYR	0	0.030	0.017	21.826	0.001	0.001	0.000	0.000	0.000	0.000
34	B	43	ALA	0	0.052	0.035	25.448	0.003	0.003	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.834	-0.914	28.199	-0.062	-0.062	0.000	0.000	0.000	0.000
36	B	45	PRO	0	-0.043	-0.025	31.386	0.003	0.003	0.000	0.000	0.000	0.000
37	B	46	ASP	-1	-0.750	-0.796	28.444	-0.099	-0.099	0.000	0.000	0.000	0.000
38	B	47	ALA	0	-0.012	-0.004	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	48	GLU	-1	-0.877	-0.931	30.185	-0.047	-0.047	0.000	0.000	0.000	0.000
40	B	49	SER	0	-0.049	-0.027	28.325	0.002	0.002	0.000	0.000	0.000	0.000
41	B	50	PRO	0	-0.018	-0.006	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	51	HIS	0	0.019	-0.016	22.874	0.007	0.007	0.000	0.000	0.000	0.000
43	B	52	VAL	0	-0.043	-0.010	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	53	ARG	1	0.781	0.858	25.134	0.060	0.060	0.000	0.000	0.000	0.000
45	B	54	LEU	0	-0.021	0.011	24.300	0.006	0.006	0.000	0.000	0.000	0.000
46	B	55	ALA	0	0.030	0.025	20.355	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	56	ASP	-1	-0.812	-0.868	18.914	-0.068	-0.068	0.000	0.000	0.000	0.000
48	B	57	GLU	-1	-0.853	-0.904	17.884	-0.041	-0.041	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.008	-0.004	20.785	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	59	PHE	0	-0.032	-0.016	19.389	0.011	0.011	0.000	0.000	0.000	0.000
51	B	60	ALA	0	-0.003	0.005	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	61	LEU	0	-0.007	-0.005	21.162	0.000	0.000	0.000	0.000	0.000	0.000
53	B	62	GLY	0	0.008	0.015	24.895	0.003	0.003	0.000	0.000	0.000	0.000
54	B	63	GLY	0	-0.010	-0.017	28.272	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	64	GLN	0	-0.072	-0.055	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	65	THR	0	-0.006	-0.038	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	66	SER	0	0.065	0.019	27.898	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	67	ALA	0	-0.030	-0.011	27.022	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	68	GLU	-1	-0.800	-0.846	27.772	-0.082	-0.082	0.000	0.000	0.000	0.000
60	B	69	SER	0	0.017	-0.005	25.439	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.043	-0.062	22.684	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	71	LEU	0	-0.021	-0.011	22.242	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	72	ASP	-1	-0.843	-0.912	23.102	-0.136	-0.136	0.000	0.000	0.000	0.000
64	B	73	PHE	0	0.022	-0.015	19.072	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	74	ALA	0	-0.003	0.009	18.394	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	75	LYS	1	0.816	0.896	19.397	0.098	0.098	0.000	0.000	0.000	0.000
67	B	76	ILE	0	0.004	0.009	15.905	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	77	LEU	0	0.018	0.011	13.257	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	78	ASP	-1	-0.840	-0.912	15.489	-0.090	-0.090	0.000	0.000	0.000	0.000
70	B	79	ALA	0	0.000	0.003	18.057	0.017	0.017	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.013	0.020	12.346	0.011	0.011	0.000	0.000	0.000	0.000
72	B	81	ALA	0	-0.014	-0.009	13.816	0.018	0.018	0.000	0.000	0.000	0.000
73	B	82	LYS	1	0.766	0.866	14.941	0.116	0.116	0.000	0.000	0.000	0.000
74	B	83	SER	0	-0.004	-0.003	15.390	0.010	0.010	0.000	0.000	0.000	0.000
75	B	84	GLY	0	-0.023	-0.008	12.940	0.025	0.025	0.000	0.000	0.000	0.000
76	B	85	ALA	0	-0.039	-0.018	11.389	0.010	0.010	0.000	0.000	0.000	0.000
77	B	86	ASN	0	0.047	0.014	4.919	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	87	ALA	0	0.009	0.013	6.254	-0.289	-0.289	0.000	0.000	0.000	0.000
79	B	88	ILE	0	0.006	0.005	8.286	0.168	0.168	0.000	0.000	0.000	0.000
80	B	89	HIS	0	0.028	0.017	11.609	-0.063	-0.063	0.000	0.000	0.000	0.000
81	B	90	PRO	0	0.012	0.012	14.068	0.051	0.051	0.000	0.000	0.000	0.000
82	B	91	GLY	0	0.013	0.012	17.046	0.039	0.039	0.000	0.000	0.000	0.000
83	B	92	TYR	0	-0.041	-0.062	19.634	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	93	GLY	0	0.015	0.010	22.348	0.014	0.014	0.000	0.000	0.000	0.000
85	B	94	PHE	0	-0.019	-0.029	22.425	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	95	LEU	0	0.026	0.019	18.995	0.005	0.005	0.000	0.000	0.000	0.000
87	B	96	ALA	0	-0.024	-0.002	18.248	-0.025	-0.025	0.000	0.000	0.000	0.000
88	B	97	GLU	-1	-0.734	-0.831	18.793	-0.259	-0.259	0.000	0.000	0.000	0.000
89	B	98	ASN	0	-0.027	-0.004	19.847	0.005	0.005	0.000	0.000	0.000	0.000
90	B	99	ALA	0	0.065	0.025	17.957	-0.024	-0.024	0.000	0.000	0.000	0.000
91	B	100	ASP	-1	-0.833	-0.909	17.343	-0.250	-0.250	0.000	0.000	0.000	0.000
92	B	101	PHE	0	-0.017	-0.003	15.583	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	102	ALA	0	0.029	0.011	13.968	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	103	GLN	0	-0.113	-0.074	12.754	-0.059	-0.059	0.000	0.000	0.000	0.000
95	B	104	ALA	0	0.026	0.015	13.233	-0.026	-0.026	0.000	0.000	0.000	0.000
96	B	105	VAL	0	-0.040	-0.016	9.565	0.011	0.011	0.000	0.000	0.000	0.000
97	B	106	ILE	0	-0.005	-0.001	8.400	-0.050	-0.050	0.000	0.000	0.000	0.000
98	B	107	ASP	-1	-0.881	-0.931	9.278	-0.367	-0.367	0.000	0.000	0.000	0.000
99	B	108	ALA	0	-0.082	-0.032	11.422	0.046	0.046	0.000	0.000	0.000	0.000
100	B	109	GLY	0	-0.039	-0.016	7.537	0.056	0.056	0.000	0.000	0.000	0.000
101	B	110	LEU	0	-0.063	-0.021	5.925	-0.042	-0.042	0.000	0.000	0.000	0.000
102	B	111	ILE	0	-0.007	-0.019	2.688	-0.588	-0.134	0.208	-0.129	-0.533	-0.001
103	B	112	TRP	0	0.018	0.001	5.894	0.229	0.229	0.000	0.000	0.000	0.000
104	B	113	ILE	0	-0.051	-0.023	9.287	-0.112	-0.112	0.000	0.000	0.000	0.000
105	B	114	GLY	0	-0.037	-0.027	10.871	0.138	0.138	0.000	0.000	0.000	0.000
106	B	115	PRO	0	0.001	0.020	11.658	-0.090	-0.090	0.000	0.000	0.000	0.000
107	B	116	SER	0	0.056	0.025	12.530	0.017	0.017	0.000	0.000	0.000	0.000
108	B	117	PRO	0	0.036	0.008	12.719	0.052	0.052	0.000	0.000	0.000	0.000
109	B	118	GLN	0	-0.035	-0.025	15.886	0.026	0.026	0.000	0.000	0.000	0.000
110	B	119	SER	0	0.029	0.013	16.230	0.032	0.032	0.000	0.000	0.000	0.000
111	B	120	ILE	0	-0.021	-0.004	16.158	0.029	0.029	0.000	0.000	0.000	0.000
112	B	121	ARG	1	0.796	0.886	18.449	0.284	0.284	0.000	0.000	0.000	0.000
113	B	122	ASP	-1	-0.857	-0.925	21.894	-0.198	-0.198	0.000	0.000	0.000	0.000
114	B	123	LEU	0	-0.037	-0.030	20.906	0.017	0.017	0.000	0.000	0.000	0.000
115	B	124	GLY	0	0.014	0.023	24.026	0.010	0.010	0.000	0.000	0.000	0.000
116	B	125	ASP	-1	-0.818	-0.893	25.613	-0.117	-0.117	0.000	0.000	0.000	0.000
117	B	126	LYS	1	0.880	0.926	28.333	0.145	0.145	0.000	0.000	0.000	0.000
118	B	127	VAL	0	-0.073	-0.028	31.022	0.005	0.005	0.000	0.000	0.000	0.000
119	B	128	THR	0	-0.040	-0.043	25.956	0.004	0.004	0.000	0.000	0.000	0.000
120	B	129	ALA	0	0.057	0.035	27.361	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	130	ARG	1	0.896	0.958	28.302	0.092	0.092	0.000	0.000	0.000	0.000
122	B	131	HIS	0	0.005	-0.007	30.013	0.005	0.005	0.000	0.000	0.000	0.000
123	B	132	ILE	0	-0.002	0.013	24.001	0.003	0.003	0.000	0.000	0.000	0.000
124	B	133	ALA	0	0.017	0.005	27.969	0.003	0.003	0.000	0.000	0.000	0.000
125	B	134	ALA	0	-0.030	-0.014	30.255	0.006	0.006	0.000	0.000	0.000	0.000
126	B	135	ARG	1	0.829	0.911	25.427	0.154	0.154	0.000	0.000	0.000	0.000
127	B	136	ALA	0	0.036	0.027	27.530	0.004	0.004	0.000	0.000	0.000	0.000
128	B	137	GLN	0	-0.082	-0.039	29.339	0.008	0.008	0.000	0.000	0.000	0.000
129	B	138	ALA	0	0.011	0.019	30.842	0.003	0.003	0.000	0.000	0.000	0.000
130	B	139	PRO	0	0.004	0.015	32.842	0.004	0.004	0.000	0.000	0.000	0.000
131	B	140	LEU	0	0.021	-0.003	33.937	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	141	VAL	0	0.028	0.018	37.288	0.005	0.005	0.000	0.000	0.000	0.000
133	B	142	PRO	0	-0.014	-0.001	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	212	TYR	0	0.005	0.001	46.288	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	LEU	0	-0.021	-0.020	40.350	0.001	0.001	0.000	0.000	0.000	0.000
136	B	214	ASP	-1	-0.852	-0.937	44.742	-0.051	-0.051	0.000	0.000	0.000	0.000
137	B	215	LYS	1	0.812	0.889	45.951	0.047	0.047	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.015	0.033	40.994	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	ARG	1	0.834	0.880	39.352	0.068	0.068	0.000	0.000	0.000	0.000
140	B	218	HIS	0	-0.020	-0.010	31.675	0.005	0.005	0.000	0.000	0.000	0.000
141	B	219	VAL	0	-0.020	-0.014	34.159	0.001	0.001	0.000	0.000	0.000	0.000
142	B	220	GLU	-1	-0.715	-0.835	29.415	-0.133	-0.133	0.000	0.000	0.000	0.000
143	B	221	ALA	0	0.025	-0.001	27.935	0.006	0.006	0.000	0.000	0.000	0.000
144	B	222	GLN	0	-0.006	0.017	22.031	0.002	0.002	0.000	0.000	0.000	0.000
145	B	223	VAL	0	-0.013	-0.016	20.900	0.009	0.009	0.000	0.000	0.000	0.000
146	B	224	ILE	0	0.016	0.007	17.490	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.002	0.011	17.179	0.030	0.030	0.000	0.000	0.000	0.000
148	B	226	ASP	-1	-0.669	-0.828	12.703	-0.380	-0.380	0.000	0.000	0.000	0.000
149	B	227	GLN	0	0.010	-0.012	6.634	0.080	0.080	0.000	0.000	0.000	0.000
150	B	228	HIS	0	-0.074	-0.043	9.127	0.116	0.116	0.000	0.000	0.000	0.000
151	B	229	GLY	0	0.045	0.045	13.814	0.058	0.058	0.000	0.000	0.000	0.000
152	B	230	ASN	0	-0.130	-0.071	15.758	0.071	0.071	0.000	0.000	0.000	0.000
153	B	231	VAL	0	-0.013	-0.024	17.987	-0.032	-0.032	0.000	0.000	0.000	0.000
154	B	232	VAL	0	-0.012	0.010	20.704	0.023	0.023	0.000	0.000	0.000	0.000
155	B	233	VAL	0	-0.055	-0.028	22.739	-0.017	-0.017	0.000	0.000	0.000	0.000
156	B	234	ALA	0	0.005	-0.002	23.482	0.013	0.013	0.000	0.000	0.000	0.000
157	B	235	GLY	0	0.048	0.020	25.470	0.012	0.012	0.000	0.000	0.000	0.000
158	B	236	THR	0	-0.035	-0.024	28.426	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	237	ARG	1	0.798	0.880	26.039	0.151	0.151	0.000	0.000	0.000	0.000
160	B	238	ASP	-1	-0.798	-0.852	32.515	-0.077	-0.077	0.000	0.000	0.000	0.000
161	B	239	CYS	0	-0.018	-0.023	32.044	0.000	0.000	0.000	0.000	0.000	0.000
162	B	240	SER	0	0.020	-0.028	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	241	LEU	0	-0.029	0.013	39.113	0.003	0.003	0.000	0.000	0.000	0.000
164	B	242	GLN	0	0.002	-0.016	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	243	ARG	1	0.812	0.883	39.206	0.065	0.065	0.000	0.000	0.000	0.000
166	B	244	ARG	1	0.845	0.898	39.860	0.061	0.061	0.000	0.000	0.000	0.000
167	B	245	TYR	0	0.021	0.010	35.581	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	246	GLN	0	-0.032	0.000	35.080	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	247	LYS	1	0.740	0.853	30.440	0.131	0.131	0.000	0.000	0.000	0.000
170	B	248	LEU	0	-0.020	-0.004	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	249	VAL	0	-0.004	-0.001	36.791	0.002	0.002	0.000	0.000	0.000	0.000
172	B	250	GLU	-1	-0.797	-0.874	32.453	-0.102	-0.102	0.000	0.000	0.000	0.000
173	B	251	GLU	-1	-0.762	-0.849	35.118	-0.063	-0.063	0.000	0.000	0.000	0.000
174	B	252	ALA	0	0.002	0.017	31.799	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	253	PRO	0	0.065	0.028	33.427	0.003	0.003	0.000	0.000	0.000	0.000
176	B	254	ALA	0	0.015	0.014	34.307	0.004	0.004	0.000	0.000	0.000	0.000
177	B	255	PRO	0	0.001	0.015	36.162	0.003	0.003	0.000	0.000	0.000	0.000
178	B	256	PHE	0	-0.002	0.002	39.904	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	257	LEU	0	0.026	0.028	37.449	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	258	THR	0	0.001	-0.019	41.119	0.001	0.001	0.000	0.000	0.000	0.000
181	B	259	ASP	-1	-0.825	-0.938	38.414	-0.061	-0.061	0.000	0.000	0.000	0.000
182	B	260	PHE	0	-0.051	-0.019	37.658	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	261	GLN	0	0.102	0.070	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	262	ARG	1	0.855	0.939	34.764	0.063	0.063	0.000	0.000	0.000	0.000
185	B	263	LYS	1	0.952	0.989	33.459	0.063	0.063	0.000	0.000	0.000	0.000
186	B	264	GLU	-1	-0.929	-0.966	33.083	-0.076	-0.076	0.000	0.000	0.000	0.000
187	B	265	ILE	0	0.003	0.028	31.325	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	266	HIS	0	-0.020	-0.037	29.340	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	267	ASP	-1	-0.844	-0.945	28.250	-0.106	-0.106	0.000	0.000	0.000	0.000
190	B	268	SER	0	-0.062	-0.043	28.865	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	269	ALA	0	0.047	0.032	26.142	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	270	LYS	1	0.811	0.891	24.108	0.100	0.100	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.808	0.894	24.012	0.092	0.092	0.000	0.000	0.000	0.000
194	B	272	ILE	0	0.019	0.001	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	273	CYS	0	-0.037	-0.013	20.343	-0.014	-0.014	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.874	0.932	20.482	0.157	0.157	0.000	0.000	0.000	0.000
197	B	275	GLU	-1	-0.879	-0.922	21.390	-0.155	-0.155	0.000	0.000	0.000	0.000
198	B	276	ALA	0	-0.033	-0.021	21.288	0.002	0.002	0.000	0.000	0.000	0.000
199	B	277	HIS	0	-0.052	-0.016	14.128	0.009	0.009	0.000	0.000	0.000	0.000
200	B	278	TYR	0	-0.029	-0.018	16.197	-0.054	-0.054	0.000	0.000	0.000	0.000
201	B	279	HIS	0	-0.011	-0.010	10.584	0.046	0.046	0.000	0.000	0.000	0.000
202	B	280	GLY	0	0.002	-0.005	14.458	-0.035	-0.035	0.000	0.000	0.000	0.000
203	B	281	ALA	0	0.021	-0.005	15.338	0.030	0.030	0.000	0.000	0.000	0.000
204	B	282	GLY	0	0.055	0.046	18.429	0.021	0.021	0.000	0.000	0.000	0.000
205	B	283	THR	0	-0.075	-0.065	20.943	0.008	0.008	0.000	0.000	0.000	0.000
206	B	284	VAL	0	-0.028	0.005	24.593	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	285	GLU	-1	-0.762	-0.879	26.740	-0.127	-0.127	0.000	0.000	0.000	0.000
208	B	286	TYR	0	-0.016	-0.042	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	287	LEU	0	-0.019	0.000	33.708	0.002	0.002	0.000	0.000	0.000	0.000
210	B	288	VAL	0	-0.013	-0.015	37.400	0.000	0.000	0.000	0.000	0.000	0.000
211	B	289	GLY	0	0.032	0.031	40.028	0.001	0.001	0.000	0.000	0.000	0.000
212	B	290	GLN	0	-0.045	-0.038	43.757	0.002	0.002	0.000	0.000	0.000	0.000
213	B	291	ASP	-1	-0.891	-0.942	45.356	-0.056	-0.056	0.000	0.000	0.000	0.000
214	B	292	GLY	0	-0.028	-0.007	43.538	0.001	0.001	0.000	0.000	0.000	0.000
215	B	293	LEU	0	-0.035	-0.012	41.249	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	294	ILE	0	0.009	0.002	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	295	SER	0	-0.044	-0.031	36.488	0.003	0.003	0.000	0.000	0.000	0.000
218	B	296	PHE	0	0.005	-0.002	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	297	LEU	0	-0.044	-0.011	32.025	0.007	0.007	0.000	0.000	0.000	0.000
220	B	298	GLU	-1	-0.848	-0.932	28.395	-0.146	-0.146	0.000	0.000	0.000	0.000
221	B	299	VAL	0	0.004	-0.006	22.835	0.002	0.002	0.000	0.000	0.000	0.000
222	B	300	ASN	0	-0.019	0.015	24.366	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	301	THR	0	0.016	-0.027	19.103	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	302	ARG	1	0.851	0.917	18.793	0.157	0.157	0.000	0.000	0.000	0.000
225	B	303	LEU	0	0.014	0.020	19.074	0.016	0.016	0.000	0.000	0.000	0.000
226	B	304	GLN	0	0.002	-0.007	20.721	0.009	0.009	0.000	0.000	0.000	0.000
227	B	305	VAL	0	-0.021	-0.002	24.417	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	306	GLU	-1	-0.740	-0.871	26.788	-0.137	-0.137	0.000	0.000	0.000	0.000
229	B	307	HIS	0	-0.059	-0.032	23.647	0.007	0.007	0.000	0.000	0.000	0.000
230	B	308	PRO	0	0.035	0.020	26.030	0.004	0.004	0.000	0.000	0.000	0.000
231	B	309	VAL	0	0.006	0.015	27.789	0.005	0.005	0.000	0.000	0.000	0.000
232	B	310	THR	0	0.019	0.013	26.629	0.005	0.005	0.000	0.000	0.000	0.000
233	B	311	GLU	-1	-0.753	-0.839	22.985	-0.165	-0.165	0.000	0.000	0.000	0.000
234	B	312	GLU	-1	-0.878	-0.941	26.740	-0.082	-0.082	0.000	0.000	0.000	0.000
235	B	313	THR	0	-0.086	-0.040	30.018	0.007	0.007	0.000	0.000	0.000	0.000
236	B	314	ALA	0	0.003	0.004	26.642	0.007	0.007	0.000	0.000	0.000	0.000
237	B	315	GLY	0	-0.021	0.001	27.495	0.004	0.004	0.000	0.000	0.000	0.000
238	B	316	ILE	0	-0.053	-0.032	21.384	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	317	ASP	-1	-0.764	-0.856	20.043	-0.199	-0.199	0.000	0.000	0.000	0.000
240	B	318	LEU	0	0.024	-0.015	19.709	-0.022	-0.022	0.000	0.000	0.000	0.000
241	B	319	VAL	0	-0.001	0.008	16.554	-0.043	-0.043	0.000	0.000	0.000	0.000
242	B	320	LEU	0	0.006	0.002	15.515	-0.063	-0.063	0.000	0.000	0.000	0.000
243	B	321	GLN	0	-0.028	-0.035	14.684	-0.086	-0.086	0.000	0.000	0.000	0.000
244	B	322	GLN	0	0.004	0.009	13.772	-0.028	-0.028	0.000	0.000	0.000	0.000
245	B	323	PHE	0	0.019	0.009	10.915	-0.148	-0.148	0.000	0.000	0.000	0.000
246	B	324	ARG	1	0.801	0.894	9.853	0.006	0.006	0.000	0.000	0.000	0.000
247	B	325	ILE	0	-0.028	-0.010	9.744	-0.132	-0.132	0.000	0.000	0.000	0.000
248	B	326	ALA	0	0.021	0.017	7.837	-0.165	-0.165	0.000	0.000	0.000	0.000
249	B	327	ASN	0	-0.060	-0.040	5.645	-0.852	-0.852	0.000	0.000	0.000	0.000
250	B	328	GLY	0	0.017	0.014	5.492	0.000	0.000	0.000	0.000	0.000	0.000
251	B	329	GLU	-1	-0.837	-0.869	6.637	0.232	0.232	0.000	0.000	0.000	0.000
252	B	330	LYS	1	0.836	0.907	9.439	0.172	0.172	0.000	0.000	0.000	0.000
253	B	331	LEU	0	-0.020	-0.007	12.993	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	332	ASP	-1	-0.850	-0.901	16.020	-0.150	-0.150	0.000	0.000	0.000	0.000
255	B	333	ILE	0	-0.024	-0.002	17.715	0.024	0.024	0.000	0.000	0.000	0.000
256	B	334	THR	0	0.005	-0.013	20.579	-0.012	-0.012	0.000	0.000	0.000	0.000
257	B	335	GLU	-1	-0.985	-0.990	22.579	-0.060	-0.060	0.000	0.000	0.000	0.000
258	B	336	ASP	-1	-0.726	-0.853	25.254	-0.127	-0.127	0.000	0.000	0.000	0.000
259	B	337	PRO	0	-0.033	0.008	25.440	0.010	0.010	0.000	0.000	0.000	0.000
260	B	338	THR	0	-0.005	-0.014	28.189	0.001	0.001	0.000	0.000	0.000	0.000
261	B	339	PRO	0	-0.031	0.001	31.952	0.002	0.002	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.941	0.958	32.709	0.050	0.050	0.000	0.000	0.000	0.000
263	B	341	GLY	0	-0.007	0.003	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	342	HIS	0	-0.031	-0.039	36.351	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	343	ALA	0	-0.008	-0.011	33.510	0.003	0.003	0.000	0.000	0.000	0.000
266	B	344	ILE	0	-0.028	-0.020	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	345	GLU	-1	-0.803	-0.924	30.454	-0.113	-0.113	0.000	0.000	0.000	0.000
268	B	346	PHE	0	0.002	-0.016	34.680	0.003	0.003	0.000	0.000	0.000	0.000
269	B	347	ARG	1	0.865	0.922	30.299	0.114	0.114	0.000	0.000	0.000	0.000
270	B	348	ILE	0	-0.037	-0.010	34.970	0.006	0.006	0.000	0.000	0.000	0.000
271	B	349	ASN	0	0.003	-0.020	35.683	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	350	GLY	0	0.041	0.014	37.446	0.005	0.005	0.000	0.000	0.000	0.000
273	B	351	GLU	-1	-0.859	-0.900	38.027	-0.078	-0.078	0.000	0.000	0.000	0.000
274	B	352	ASP	-1	-0.753	-0.872	42.029	-0.045	-0.045	0.000	0.000	0.000	0.000
275	B	353	ALA	0	0.005	-0.006	45.120	0.000	0.000	0.000	0.000	0.000	0.000
276	B	354	GLY	0	0.063	0.053	46.557	0.001	0.001	0.000	0.000	0.000	0.000
277	B	355	ARG	1	0.784	0.868	48.594	0.043	0.043	0.000	0.000	0.000	0.000
278	B	356	ASN	0	-0.017	-0.008	48.182	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	357	PHE	0	0.036	0.008	42.651	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	358	LEU	0	0.000	0.023	43.149	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	359	PRO	0	0.005	-0.001	39.998	0.001	0.001	0.000	0.000	0.000	0.000
282	B	360	ALA	0	-0.032	-0.025	41.901	0.002	0.002	0.000	0.000	0.000	0.000
283	B	361	PRO	0	-0.008	0.001	39.823	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLY	0	0.016	0.005	40.793	0.004	0.004	0.000	0.000	0.000	0.000
285	B	363	PRO	0	-0.006	0.004	40.712	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	364	VAL	0	0.028	0.005	37.790	0.000	0.000	0.000	0.000	0.000	0.000
287	B	365	THR	0	-0.013	-0.022	41.000	0.000	0.000	0.000	0.000	0.000	0.000
288	B	366	LYS	1	0.807	0.898	42.731	0.039	0.039	0.000	0.000	0.000	0.000
289	B	367	PHE	0	0.031	0.013	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	368	HIS	0	-0.031	-0.015	40.440	0.002	0.002	0.000	0.000	0.000	0.000
291	B	369	PRO	0	0.034	0.029	36.778	0.000	0.000	0.000	0.000	0.000	0.000
292	B	370	PRO	0	0.003	0.013	38.568	0.003	0.003	0.000	0.000	0.000	0.000
293	B	371	SER	0	-0.002	-0.004	38.325	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	372	GLY	0	0.041	0.024	39.271	0.001	0.001	0.000	0.000	0.000	0.000
295	B	373	PRO	0	-0.028	-0.025	38.904	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	374	GLY	0	0.040	0.010	37.518	0.000	0.000	0.000	0.000	0.000	0.000
297	B	375	VAL	0	-0.048	-0.006	36.567	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	376	ARG	1	0.803	0.883	25.543	0.119	0.119	0.000	0.000	0.000	0.000
299	B	377	VAL	0	-0.008	-0.015	32.144	0.000	0.000	0.000	0.000	0.000	0.000
300	B	378	ASP	-1	-0.794	-0.867	27.280	-0.115	-0.115	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.009	-0.034	29.238	0.002	0.002	0.000	0.000	0.000	0.000
302	B	380	GLY	0	0.026	0.005	29.004	-0.006	-0.006	0.000	0.000	0.000	0.000
303	B	381	VAL	0	-0.052	-0.023	30.023	0.002	0.002	0.000	0.000	0.000	0.000
304	B	382	GLU	-1	-0.794	-0.876	32.294	-0.057	-0.057	0.000	0.000	0.000	0.000
305	B	383	THR	0	0.003	-0.003	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	384	GLY	0	0.015	0.011	39.118	0.002	0.002	0.000	0.000	0.000	0.000
307	B	385	SER	0	-0.010	-0.006	35.495	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	386	VAL	0	-0.014	-0.019	36.432	0.003	0.003	0.000	0.000	0.000	0.000
309	B	387	ILE	0	0.011	0.028	35.103	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	388	GLY	0	0.057	0.016	36.146	0.004	0.004	0.000	0.000	0.000	0.000
311	B	389	GLY	0	-0.010	-0.013	36.142	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	390	GLN	0	-0.103	-0.061	32.287	0.005	0.005	0.000	0.000	0.000	0.000
313	B	391	PHE	0	-0.020	-0.013	29.186	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	392	ASP	-1	-0.855	-0.925	29.932	-0.107	-0.107	0.000	0.000	0.000	0.000
315	B	393	SER	0	-0.032	-0.046	32.395	0.002	0.002	0.000	0.000	0.000	0.000
316	B	394	MET	0	-0.034	-0.001	29.357	0.007	0.007	0.000	0.000	0.000	0.000
317	B	395	LEU	0	-0.009	0.010	32.382	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	396	ALA	0	-0.014	-0.017	31.895	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	397	LYS	1	0.811	0.907	26.955	0.134	0.134	0.000	0.000	0.000	0.000
320	B	398	LEU	0	-0.023	0.001	32.946	0.002	0.002	0.000	0.000	0.000	0.000
321	B	399	ILE	0	-0.001	0.001	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	400	VAL	0	-0.017	-0.013	34.133	0.005	0.005	0.000	0.000	0.000	0.000
323	B	401	HIS	0	0.006	0.001	34.086	0.000	0.000	0.000	0.000	0.000	0.000
324	B	402	GLY	0	0.042	0.008	36.762	0.005	0.005	0.000	0.000	0.000	0.000
325	B	403	ALA	0	-0.050	-0.024	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	404	ASP	-1	-0.832	-0.915	40.754	-0.042	-0.042	0.000	0.000	0.000	0.000
327	B	405	ARG	1	0.794	0.858	41.106	0.057	0.057	0.000	0.000	0.000	0.000
328	B	406	ALA	0	0.001	0.007	42.175	0.000	0.000	0.000	0.000	0.000	0.000
329	B	407	GLU	-1	-0.816	-0.889	42.641	-0.040	-0.040	0.000	0.000	0.000	0.000
330	B	408	ALA	0	0.023	0.008	39.631	0.000	0.000	0.000	0.000	0.000	0.000
331	B	409	LEU	0	0.027	0.010	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	410	ALA	0	-0.064	-0.026	43.936	0.001	0.001	0.000	0.000	0.000	0.000
333	B	411	ARG	1	0.777	0.859	39.548	0.045	0.045	0.000	0.000	0.000	0.000
334	B	412	ALA	0	0.011	0.023	41.199	0.000	0.000	0.000	0.000	0.000	0.000
335	B	413	ARG	1	0.886	0.935	42.427	0.042	0.042	0.000	0.000	0.000	0.000
336	B	414	ARG	1	0.750	0.867	41.291	0.042	0.042	0.000	0.000	0.000	0.000
337	B	415	ALA	0	0.034	0.008	40.491	0.001	0.001	0.000	0.000	0.000	0.000
338	B	416	LEU	0	0.012	-0.008	40.683	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	417	ASN	0	-0.069	-0.034	43.377	0.000	0.000	0.000	0.000	0.000	0.000
340	B	418	GLU	-1	-0.858	-0.925	43.148	-0.038	-0.038	0.000	0.000	0.000	0.000
341	B	419	PHE	0	-0.004	0.001	36.972	0.000	0.000	0.000	0.000	0.000	0.000
342	B	420	GLY	0	-0.009	0.013	42.673	0.001	0.001	0.000	0.000	0.000	0.000
343	B	421	VAL	0	-0.004	-0.018	40.455	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	422	GLU	-1	-0.838	-0.902	43.240	-0.037	-0.037	0.000	0.000	0.000	0.000
345	B	423	GLY	0	-0.016	-0.015	44.303	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	424	LEU	0	-0.046	-0.007	39.822	0.000	0.000	0.000	0.000	0.000	0.000
347	B	425	ALA	0	0.010	0.012	44.548	0.001	0.001	0.000	0.000	0.000	0.000
348	B	426	THR	0	-0.002	-0.011	40.670	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	427	VAL	0	0.013	0.013	39.452	0.003	0.003	0.000	0.000	0.000	0.000
350	B	428	ILE	0	0.034	0.029	40.699	0.001	0.001	0.000	0.000	0.000	0.000
351	B	429	PRO	0	-0.007	-0.011	43.366	0.001	0.001	0.000	0.000	0.000	0.000
352	B	430	PHE	0	0.040	0.016	41.281	0.002	0.002	0.000	0.000	0.000	0.000
353	B	431	HIS	0	-0.001	-0.009	38.641	0.003	0.003	0.000	0.000	0.000	0.000
354	B	432	ARG	1	0.869	0.930	43.506	0.044	0.044	0.000	0.000	0.000	0.000
355	B	433	ALA	0	-0.004	0.006	46.497	0.002	0.002	0.000	0.000	0.000	0.000
356	B	434	VAL	0	0.029	0.016	43.164	0.001	0.001	0.000	0.000	0.000	0.000
357	B	435	VAL	0	-0.007	0.002	43.081	0.000	0.000	0.000	0.000	0.000	0.000
358	B	436	SER	0	-0.054	-0.034	45.745	0.002	0.002	0.000	0.000	0.000	0.000
359	B	437	ASP	-1	-0.825	-0.907	48.442	-0.043	-0.043	0.000	0.000	0.000	0.000
360	B	438	PRO	0	0.011	-0.014	49.134	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	439	ALA	0	0.025	0.026	49.068	0.000	0.000	0.000	0.000	0.000	0.000
362	B	440	PHE	0	0.034	0.009	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	441	ILE	0	-0.046	-0.013	45.326	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	442	GLY	0	-0.025	-0.015	47.159	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	443	ASP	-1	-0.905	-0.941	48.860	-0.037	-0.037	0.000	0.000	0.000	0.000
366	B	444	ALA	0	-0.026	-0.026	49.479	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	445	ASN	0	-0.126	-0.092	49.302	0.001	0.001	0.000	0.000	0.000	0.000
368	B	446	GLY	0	0.032	0.024	46.467	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	447	PHE	0	-0.028	-0.001	40.933	0.002	0.002	0.000	0.000	0.000	0.000
370	B	448	SER	0	0.019	0.004	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	449	VAL	0	-0.021	0.010	42.636	0.000	0.000	0.000	0.000	0.000	0.000
372	B	450	HIS	0	-0.014	-0.032	42.728	-0.004	-0.004	0.000	0.000	0.000	0.000
373	B	451	THR	0	0.012	0.007	38.713	0.002	0.002	0.000	0.000	0.000	0.000
374	B	452	ARG	1	0.871	0.923	41.481	0.060	0.060	0.000	0.000	0.000	0.000
375	B	453	TRP	0	0.003	0.041	44.759	0.001	0.001	0.000	0.000	0.000	0.000
376	B	454	ILE	0	0.049	0.016	41.908	0.003	0.003	0.000	0.000	0.000	0.000
377	B	455	GLU	-1	-0.816	-0.871	46.012	-0.060	-0.060	0.000	0.000	0.000	0.000
378	B	456	THR	0	-0.105	-0.083	47.788	0.002	0.002	0.000	0.000	0.000	0.000
379	B	457	GLU	-1	-0.816	-0.878	49.843	-0.047	-0.047	0.000	0.000	0.000	0.000
380	B	458	TRP	0	-0.018	0.018	47.703	0.001	0.001	0.000	0.000	0.000	0.000
381	B	459	ASN	0	0.005	-0.001	50.438	0.001	0.001	0.000	0.000	0.000	0.000
382	B	460	ASN	0	-0.032	-0.024	49.640	0.001	0.001	0.000	0.000	0.000	0.000
383	B	461	THR	0	-0.017	-0.010	52.056	0.001	0.001	0.000	0.000	0.000	0.000
384	B	462	ILE	0	-0.064	-0.021	48.572	0.001	0.001	0.000	0.000	0.000	0.000
385	B	463	GLU	-1	-0.905	-0.953	51.878	-0.033	-0.033	0.000	0.000	0.000	0.000
386	B	464	PRO	0	-0.079	-0.045	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
387	B	465	PHE	0	-0.015	0.016	47.762	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:10:ALA)