FMO DATABASE

FMODB ID: 6NJ2Z

Calculation Name: 5MNT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MNT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LTE2

Base Structure: X-ray

Registration Date: 2023-09-20

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	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6705306.636885
FMO2-HF: Nuclear repulsion	6538979.58284
FMO2-HF: Total energy	-166327.054045
FMO2-MP2: Total energy	-166825.871926

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-10.202	-5.285	0.416	-1.981	-3.349	0.006

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	LYS	1	0.941	0.971	3.887	-0.555	0.513	-0.003	-0.457	-0.608	0.002
4	A	3	LEU	0	0.003	0.023	2.857	0.341	1.215	0.127	-0.250	-0.751	-0.001
5	A	4	PRO	0	-0.031	-0.017	3.942	0.060	0.107	0.000	-0.063	0.017	0.000
6	A	5	ARG	1	0.889	0.939	3.849	-2.246	-2.062	0.000	-0.068	-0.116	0.000
7	A	6	GLY	0	0.007	0.009	4.476	-1.055	-0.951	-0.001	-0.005	-0.097	0.000
8	A	7	LEU	0	-0.026	0.004	5.433	0.613	0.613	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.982	0.989	2.894	-6.362	-4.447	0.289	-0.875	-1.329	0.006
10	A	9	PHE	0	-0.020	-0.008	3.742	-0.113	0.093	0.001	-0.032	-0.175	0.000
11	A	10	GLY	0	-0.051	-0.020	5.812	0.680	0.680	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.046	-0.020	9.204	0.154	0.154	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.897	-0.938	11.981	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.102	-0.061	9.159	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.775	-0.877	10.187	-0.279	-0.279	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.041	-0.044	8.481	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.019	0.014	8.112	0.052	0.052	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.035	-0.038	7.171	-0.630	-0.630	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.862	-0.936	3.604	-3.237	-2.718	0.003	-0.231	-0.290	-0.001
20	A	19	PHE	0	0.004	-0.023	6.296	0.070	0.070	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.033	0.020	7.910	0.033	0.033	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.821	-0.886	5.725	0.322	0.322	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.073	-0.055	7.874	0.223	0.223	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.046	-0.050	10.740	0.127	0.127	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.035	0.007	11.729	0.045	0.045	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.001	0.033	10.287	0.054	0.054	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.854	-0.926	9.946	0.582	0.582	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.102	-0.065	12.380	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	28	PHE	0	0.006	0.004	14.268	0.041	0.041	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.022	-0.027	16.806	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.948	-0.984	20.523	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.006	-0.019	21.980	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.000	0.013	23.826	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.870	-0.938	25.855	0.008	0.008	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.025	-0.015	27.482	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	HIS	0	0.042	0.015	29.312	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.004	0.040	32.290	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.040	-0.048	34.757	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.057	0.050	38.123	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.052	-0.028	40.923	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.013	0.010	44.299	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.934	0.965	46.035	0.025	0.025	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.005	-0.001	50.292	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.895	0.957	53.801	0.016	0.016	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.050	0.014	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.003	0.011	58.024	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.050	-0.022	61.553	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.049	0.033	58.449	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.027	-0.019	54.909	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.003	0.015	51.060	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.925	-0.994	49.635	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.886	-0.914	47.937	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.914	0.933	38.950	0.014	0.014	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.014	-0.003	43.231	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.012	0.024	39.256	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ASN	0	-0.016	-0.031	36.389	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.039	-0.029	35.825	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.072	0.045	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.024	-0.014	30.735	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.848	0.905	24.460	0.019	0.019	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.000	-0.005	25.530	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.043	-0.008	22.496	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.984	1.018	19.809	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.948	0.969	18.021	0.064	0.064	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.015	0.012	13.940	0.023	0.023	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.033	0.033	10.431	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.001	0.005	11.751	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.826	0.892	8.041	0.401	0.401	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.022	-0.023	8.847	0.172	0.172	0.000	0.000	0.000	0.000
70	A	69	THR	0	0.007	0.019	9.298	-0.258	-0.258	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.063	0.036	11.506	0.086	0.086	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.013	-0.014	13.619	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.041	0.030	14.812	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.051	0.029	17.110	0.044	0.044	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.051	0.018	20.571	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.014	0.001	22.872	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.007	0.029	20.991	0.019	0.019	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.040	-0.045	20.492	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.862	0.919	14.073	0.658	0.658	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.027	0.042	13.764	0.042	0.042	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.047	-0.034	16.292	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.013	-0.001	13.640	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	THR	0	0.005	-0.031	14.606	0.041	0.041	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.073	-0.032	15.093	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.049	0.017	17.613	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.060	-0.042	19.351	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.865	-0.926	22.124	0.009	0.009	0.000	0.000	0.000	0.000
88	A	87	PRO	0	0.014	0.008	24.433	0.012	0.012	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.020	0.005	27.012	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.024	-0.025	29.424	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.030	0.005	31.167	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.034	-0.020	31.023	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.005	-0.014	33.503	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.036	0.021	34.070	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.032	-0.011	37.562	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.019	0.014	39.850	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.010	-0.009	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.947	0.989	46.891	0.025	0.025	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.028	0.002	50.480	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.920	-0.982	52.834	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	100	TRP	0	-0.026	-0.024	54.947	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.901	-0.950	59.970	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	102	PHE	0	0.029	-0.002	61.439	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.025	0.011	66.105	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	ASN	0	-0.020	-0.015	68.489	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.043	0.024	67.297	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.928	-0.960	62.765	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.013	0.004	62.373	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.020	-0.010	57.236	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.005	0.001	55.737	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.008	0.003	50.539	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.013	-0.002	47.222	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.024	-0.017	44.552	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.026	-0.025	41.549	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.860	-0.949	37.765	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.026	0.019	38.659	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.032	-0.017	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.004	-0.003	38.062	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.924	0.951	31.304	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.038	0.019	35.942	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	PHE	0	0.032	0.012	35.465	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.022	0.013	31.616	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.010	0.016	33.704	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.881	0.928	27.414	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.963	-0.973	30.288	0.017	0.017	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.053	-0.032	31.134	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.793	-0.906	31.711	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.016	-0.001	33.294	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.048	0.011	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.007	-0.002	34.811	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.011	-0.001	37.711	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.068	-0.023	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.053	0.023	34.029	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.012	0.017	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.955	0.978	37.018	0.045	0.045	0.000	0.000	0.000	0.000
136	A	135	TYR	0	-0.026	-0.043	28.764	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.036	0.022	35.661	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.038	-0.020	38.334	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.031	-0.013	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.005	-0.008	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.015	-0.008	37.438	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.002	0.000	41.145	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	PHE	0	0.003	0.006	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.055	0.002	39.394	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.015	0.009	41.371	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.900	0.958	39.164	0.064	0.064	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.028	-0.002	37.269	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.034	0.040	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.003	-0.007	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	MET	0	0.031	0.021	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.009	-0.003	37.342	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.021	0.004	39.978	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.858	-0.913	42.934	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.006	-0.021	39.666	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.052	-0.022	39.823	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.914	-0.976	41.056	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.028	-0.009	41.071	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ILE	0	0.006	0.012	37.390	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.945	0.971	40.555	0.051	0.051	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.005	0.003	43.481	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.058	0.027	38.651	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.033	0.016	42.722	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.075	-0.039	43.423	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.013	0.026	45.054	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.050	0.024	39.657	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.904	0.959	44.221	0.050	0.050	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.987	0.992	46.785	0.051	0.051	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.044	0.028	43.714	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.933	0.975	44.452	0.052	0.052	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-1.042	-1.017	47.159	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.042	0.017	50.554	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.012	-0.019	45.467	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.909	0.944	48.964	0.041	0.041	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.052	-0.024	50.512	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.071	0.041	50.900	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.895	0.956	47.947	0.047	0.047	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.864	0.930	51.462	0.039	0.039	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.083	0.064	54.773	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.904	-0.945	56.833	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.083	0.025	58.010	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.918	0.947	59.750	0.030	0.030	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.050	-0.041	57.633	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.031	0.033	53.348	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.854	0.872	56.802	0.037	0.037	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.886	0.947	59.567	0.034	0.034	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.024	0.026	53.035	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.032	-0.008	55.411	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.055	-0.042	56.881	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.028	0.012	56.362	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.058	0.027	51.967	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	HIS	1	0.859	0.927	56.861	0.046	0.046	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.088	0.062	60.569	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.018	-0.002	63.517	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.988	0.985	64.514	0.031	0.031	0.000	0.000	0.000	0.000
195	A	194	TRP	0	0.026	0.016	61.054	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.882	0.911	63.264	0.034	0.034	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.035	0.028	64.601	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.048	-0.026	65.220	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.055	0.033	66.059	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.066	0.032	63.863	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.073	-0.028	62.035	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	ASN	0	0.053	0.031	55.964	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.003	0.004	54.868	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	TRP	0	0.090	0.037	47.417	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.027	0.038	52.203	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.744	-0.866	54.176	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	206	PHE	0	-0.031	-0.016	47.118	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.949	0.984	48.244	0.068	0.068	0.000	0.000	0.000	0.000
209	A	208	TYR	0	0.032	0.004	50.555	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.017	-0.018	53.294	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.051	-0.034	50.044	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	MET	0	0.023	0.024	48.702	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	PRO	0	-0.030	-0.010	49.967	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.012	0.023	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.002	-0.011	45.743	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	215	TYR	0	0.007	-0.003	45.216	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.847	-0.915	46.267	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.062	-0.047	41.980	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.941	0.989	41.541	0.081	0.081	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.912	-0.955	41.490	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.026	0.014	41.867	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.048	-0.015	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.022	-0.023	37.648	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.889	-0.944	38.048	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	224	TRP	0	-0.003	-0.015	34.332	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.020	0.001	31.947	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	226	ASN	0	0.006	0.001	33.961	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.798	0.902	35.694	0.077	0.077	0.000	0.000	0.000	0.000
229	A	228	HIS	0	0.067	0.052	29.272	0.010	0.010	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.859	-0.939	30.193	-0.165	-0.165	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.803	0.891	31.222	0.095	0.095	0.000	0.000	0.000	0.000
232	A	231	ILE	0	0.035	0.020	33.008	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	GLN	0	0.057	0.035	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.876	0.939	28.875	0.148	0.148	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.068	-0.034	30.134	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.028	0.029	27.554	0.008	0.008	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.904	0.965	25.480	0.185	0.185	0.000	0.000	0.000	0.000
238	A	237	PHE	0	0.051	0.043	27.947	0.008	0.008	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.059	-0.032	28.782	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.018	0.007	30.339	0.004	0.004	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.006	-0.009	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	241	HIS	0	-0.083	-0.036	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.008	0.000	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	GLU	-1	-0.911	-0.953	36.776	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.822	-0.905	38.105	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	245	TYR	0	-0.027	-0.030	38.236	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.044	0.045	40.434	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.026	-0.012	38.003	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.906	-0.951	41.422	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	249	PHE	0	-0.044	-0.011	41.883	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.886	-0.973	43.658	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.061	-0.040	45.798	0.001	0.001	0.000	0.000	0.000	0.000
253	A	252	LEU	0	0.027	0.046	43.053	0.002	0.002	0.000	0.000	0.000	0.000
254	A	253	TYR	0	0.007	-0.022	46.114	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.006	0.012	45.694	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.001	-0.014	47.202	0.001	0.001	0.000	0.000	0.000	0.000
257	A	256	VAL	0	-0.008	-0.006	49.609	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.000	0.012	50.720	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	TYR	0	0.035	0.024	52.467	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.019	-0.028	50.432	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.944	1.000	50.605	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.029	0.001	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.952	0.963	47.936	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	GLY	0	-0.001	-0.014	46.728	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.929	-0.940	44.801	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.016	-0.015	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.004	-0.014	41.661	0.003	0.003	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.016	-0.023	35.329	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.937	-0.974	35.260	-0.061	-0.061	0.000	0.000	0.000	0.000
270	A	269	ARG	1	0.910	0.974	33.738	0.014	0.014	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.910	0.958	31.409	0.071	0.071	0.000	0.000	0.000	0.000
272	A	271	HIS	0	0.049	0.022	29.258	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.807	0.869	28.290	0.100	0.100	0.000	0.000	0.000	0.000
274	A	273	HIS	0	0.084	0.063	26.311	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.023	-0.008	26.136	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.013	0.019	25.185	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	SER	0	-0.024	-0.026	21.784	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	277	TYR	0	0.034	0.029	23.859	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.000	-0.012	22.452	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	279	ASN	0	0.045	0.012	22.924	0.025	0.025	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.913	0.961	21.851	0.019	0.019	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.873	-0.929	20.747	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.035	-0.023	19.111	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	TYR	0	0.020	0.007	15.538	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.039	-0.009	14.055	-0.061	-0.061	0.000	0.000	0.000	0.000
286	A	285	VAL	0	0.003	-0.013	12.431	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	286	PHE	0	-0.011	0.007	14.155	0.019	0.019	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.811	-0.915	14.730	-0.449	-0.449	0.000	0.000	0.000	0.000
289	A	288	ASN	0	-0.029	-0.034	14.719	0.063	0.063	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.006	0.001	16.040	0.008	0.008	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.042	-0.014	17.653	0.044	0.044	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.064	-0.014	19.584	0.034	0.034	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.905	0.948	21.348	0.151	0.151	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.004	-0.004	23.398	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.028	0.010	25.223	0.018	0.018	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.027	-0.022	28.095	0.010	0.010	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.797	-0.886	28.228	-0.163	-0.163	0.000	0.000	0.000	0.000
298	A	297	TRP	0	-0.007	-0.004	30.315	0.014	0.014	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.929	0.949	32.477	0.156	0.156	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.912	-0.953	32.177	-0.156	-0.156	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.002	0.000	32.894	0.011	0.011	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.011	0.003	36.309	0.009	0.009	0.000	0.000	0.000	0.000
303	A	302	THR	0	-0.062	-0.032	38.604	0.007	0.007	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.043	0.030	38.360	0.005	0.005	0.000	0.000	0.000	0.000
305	A	304	PHE	0	-0.026	-0.023	40.325	0.003	0.003	0.000	0.000	0.000	0.000
306	A	305	ILE	0	-0.049	-0.025	43.695	0.004	0.004	0.000	0.000	0.000	0.000
307	A	306	ASN	0	-0.035	-0.011	40.922	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	PRO	0	0.003	0.007	43.461	0.002	0.002	0.000	0.000	0.000	0.000
309	A	308	HIS	0	-0.021	-0.008	44.427	0.006	0.006	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.873	-0.938	41.026	-0.101	-0.101	0.000	0.000	0.000	0.000
311	A	310	VAL	0	0.020	-0.005	42.737	0.004	0.004	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.022	0.013	41.582	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	TRP	0	-0.026	-0.023	43.725	0.005	0.005	0.000	0.000	0.000	0.000
314	A	313	GLU	-1	-0.921	-0.954	46.895	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.000	0.009	43.641	0.003	0.003	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.096	-0.056	41.754	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	PRO	0	0.080	0.045	43.375	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	317	TYR	0	-0.014	-0.025	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.028	0.006	39.139	0.000	0.000	0.000	0.000	0.000	0.000
320	A	319	PHE	0	0.025	0.037	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	VAL	0	0.038	0.016	39.782	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	321	VAL	0	-0.061	-0.045	38.959	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	ASP	-1	-0.809	-0.917	35.961	-0.095	-0.095	0.000	0.000	0.000	0.000
324	A	323	TRP	0	-0.067	-0.030	35.749	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.010	-0.034	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	325	LEU	0	-0.028	-0.007	34.251	0.000	0.000	0.000	0.000	0.000	0.000
327	A	326	ASN	0	0.044	0.027	31.750	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	327	VAL	0	0.008	0.012	32.198	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	328	GLY	0	0.009	-0.004	33.949	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	329	ASP	-1	-0.919	-0.953	28.374	-0.135	-0.135	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.018	0.008	29.058	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	331	LEU	0	-0.027	-0.020	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	332	ALA	0	0.017	0.007	30.633	0.003	0.003	0.000	0.000	0.000	0.000
334	A	333	GLN	0	-0.004	-0.006	24.644	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	334	GLN	0	0.019	0.003	27.096	0.002	0.002	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.019	0.008	29.508	0.003	0.003	0.000	0.000	0.000	0.000
337	A	336	GLN	0	-0.013	-0.011	26.085	0.010	0.010	0.000	0.000	0.000	0.000
338	A	337	LEU	0	-0.079	-0.037	24.806	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	TYR	0	-0.073	-0.064	27.838	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.094	-0.034	28.197	0.015	0.015	0.000	0.000	0.000	0.000
341	A	340	ASN	0	-0.002	0.010	26.544	0.012	0.012	0.000	0.000	0.000	0.000
342	A	341	ILE	0	-0.053	-0.036	26.522	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.838	-0.934	25.130	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	343	ILE	0	-0.071	-0.035	23.509	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	344	VAL	0	-0.006	0.005	19.637	0.006	0.006	0.000	0.000	0.000	0.000
346	A	345	ASP	-1	-0.819	-0.912	17.901	-0.282	-0.282	0.000	0.000	0.000	0.000
347	A	346	GLY	0	0.027	0.003	20.273	0.018	0.018	0.000	0.000	0.000	0.000
348	A	347	PHE	0	-0.106	-0.045	20.992	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.837	-0.909	22.818	-0.042	-0.042	0.000	0.000	0.000	0.000
350	A	349	ARG	1	0.877	0.947	24.243	0.112	0.112	0.000	0.000	0.000	0.000
351	A	350	ARG	1	0.919	0.966	25.486	0.030	0.030	0.000	0.000	0.000	0.000
352	A	351	ASP	-1	-0.852	-0.942	26.709	-0.090	-0.090	0.000	0.000	0.000	0.000
353	A	352	ILE	0	0.040	0.015	28.813	0.006	0.006	0.000	0.000	0.000	0.000
354	A	353	ARG	1	0.819	0.925	30.165	0.080	0.080	0.000	0.000	0.000	0.000
355	A	354	LEU	0	0.025	0.001	33.230	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	LYS	1	0.843	0.932	36.299	0.039	0.039	0.000	0.000	0.000	0.000
357	A	356	SER	0	0.031	-0.002	39.848	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	PHE	0	0.008	0.035	42.498	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	THR	0	-0.015	-0.002	44.404	0.000	0.000	0.000	0.000	0.000	0.000
360	A	359	ILE	0	0.013	0.001	45.453	0.001	0.001	0.000	0.000	0.000	0.000
361	A	360	LYS	1	0.932	0.963	48.845	0.012	0.012	0.000	0.000	0.000	0.000
362	A	361	GLY	0	0.052	0.015	51.433	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	GLU	-1	-0.967	-0.974	53.235	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.911	0.944	55.547	0.007	0.007	0.000	0.000	0.000	0.000
365	A	364	ASN	0	-0.023	-0.029	57.911	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	GLY	0	0.070	0.052	59.128	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	ARG	1	0.874	0.952	60.825	0.006	0.006	0.000	0.000	0.000	0.000
368	A	367	PRO	0	-0.016	-0.013	58.265	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	VAL	0	-0.021	0.000	55.716	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.003	0.017	55.839	0.000	0.000	0.000	0.000	0.000	0.000
371	A	370	VAL	0	0.019	-0.002	49.867	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	SER	0	-0.044	-0.012	50.741	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	372	ALA	0	0.019	-0.002	45.722	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	SER	0	-0.017	0.011	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	374	LEU	0	0.021	0.013	38.919	0.002	0.002	0.000	0.000	0.000	0.000
376	A	375	SER	0	0.002	0.006	35.430	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	376	ALA	0	0.006	-0.005	33.209	0.004	0.004	0.000	0.000	0.000	0.000
378	A	377	VAL	0	-0.021	0.004	29.759	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	378	ASP	-1	-0.792	-0.865	27.648	-0.031	-0.031	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.008	-0.009	28.306	0.005	0.005	0.000	0.000	0.000	0.000
381	A	380	PHE	0	0.026	0.004	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	381	TYR	0	0.023	-0.003	21.484	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	382	SER	0	0.027	0.014	22.298	0.003	0.003	0.000	0.000	0.000	0.000
384	A	383	ARG	1	0.853	0.937	17.975	0.251	0.251	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.058	0.045	19.166	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	385	HIS	1	0.883	0.945	17.120	0.158	0.158	0.000	0.000	0.000	0.000
387	A	386	THR	0	-0.031	-0.031	19.241	0.030	0.030	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.020	0.010	19.820	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.021	0.006	21.917	0.008	0.008	0.000	0.000	0.000	0.000
390	A	389	LEU	0	0.044	0.000	25.327	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	390	PRO	0	-0.006	-0.007	28.649	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	391	PHE	0	0.023	0.005	31.710	0.002	0.002	0.000	0.000	0.000	0.000
393	A	392	ALA	0	-0.020	0.005	30.679	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.014	-0.001	32.770	0.005	0.005	0.000	0.000	0.000	0.000
395	A	394	LEU	0	-0.066	-0.029	33.494	0.002	0.002	0.000	0.000	0.000	0.000
396	A	395	ASP	-1	-0.764	-0.850	33.744	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.020	-0.020	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.774	-0.859	31.232	-0.054	-0.054	0.000	0.000	0.000	0.000
399	A	398	THR	0	-0.059	-0.075	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	399	THR	0	-0.085	-0.026	36.140	0.000	0.000	0.000	0.000	0.000	0.000
401	A	400	PHE	0	-0.029	-0.034	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	SER	0	0.055	0.040	35.933	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	402	SER	0	-0.032	-0.026	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	403	PHE	0	0.032	0.003	35.430	0.000	0.000	0.000	0.000	0.000	0.000
405	A	404	LYS	1	0.934	0.973	31.547	0.057	0.057	0.000	0.000	0.000	0.000
406	A	405	HIS	0	0.012	0.016	35.246	0.000	0.000	0.000	0.000	0.000	0.000
407	A	406	VAL	0	-0.016	-0.008	38.421	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	LEU	0	0.028	0.046	33.188	0.001	0.001	0.000	0.000	0.000	0.000
409	A	408	ASP	-1	-0.793	-0.888	33.746	-0.070	-0.070	0.000	0.000	0.000	0.000
410	A	409	SER	0	-0.138	-0.091	36.268	0.003	0.003	0.000	0.000	0.000	0.000
411	A	410	ILE	0	-0.025	-0.024	38.272	0.002	0.002	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.087	0.053	32.814	0.001	0.001	0.000	0.000	0.000	0.000
413	A	412	LEU	0	0.046	0.052	36.647	0.001	0.001	0.000	0.000	0.000	0.000
414	A	413	LEU	0	-0.140	-0.067	38.909	0.004	0.004	0.000	0.000	0.000	0.000
415	A	414	THR	0	-0.056	-0.071	37.177	0.001	0.001	0.000	0.000	0.000	0.000
416	A	415	GLN	0	0.085	0.053	34.720	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	416	ARG	1	0.857	0.930	38.619	0.047	0.047	0.000	0.000	0.000	0.000
418	A	417	VAL	0	-0.061	-0.016	41.213	0.005	0.005	0.000	0.000	0.000	0.000
419	A	418	LYS	1	0.935	0.969	41.648	0.044	0.044	0.000	0.000	0.000	0.000
420	A	419	ARG	1	0.993	1.018	37.481	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)