FMO DATABASE

FMODB ID: Z6M8N

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6708684.50615
FMO2-HF: Nuclear repulsion	6542355.052723
FMO2-HF: Total energy	-166329.453427
FMO2-MP2: Total energy	-166828.313069

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.
-9.103	-4.464	0.292	-1.784	-3.146	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 : 0.040 / 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	0.947	0.971	3.721	-0.901	0.255	0.002	-0.521	-0.637	0.002
4	A	3	LEU	0	0.000	0.026	3.079	0.371	1.168	0.080	-0.209	-0.668	0.000
5	A	4	PRO	0	-0.017	-0.013	3.919	0.059	0.126	0.000	-0.067	0.001	0.000
6	A	5	ARG	1	0.857	0.897	3.843	-2.198	-1.978	0.000	-0.073	-0.148	0.000
7	A	6	GLY	0	0.003	0.004	4.484	-1.005	-0.896	-0.001	-0.005	-0.102	0.000
8	A	7	LEU	0	-0.022	0.007	5.500	0.506	0.506	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.946	0.974	2.932	-4.919	-3.167	0.211	-0.761	-1.202	0.005
10	A	9	PHE	0	-0.009	0.001	3.758	0.104	0.316	0.000	-0.019	-0.193	0.000
11	A	10	GLY	0	-0.040	-0.028	5.853	0.653	0.653	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.038	-0.015	9.215	0.195	0.195	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.922	-0.957	11.888	0.018	0.018	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.112	-0.058	8.888	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.730	-0.867	10.305	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.041	-0.039	8.425	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.001	0.020	8.018	0.068	0.068	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.001	-0.011	7.284	-0.705	-0.705	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.837	-0.933	3.757	-3.476	-3.150	0.000	-0.129	-0.197	-0.001
20	A	19	PHE	0	0.012	-0.019	6.497	0.163	0.163	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.020	0.017	7.657	0.128	0.128	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.794	-0.857	5.726	0.205	0.205	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.027	-0.023	7.868	0.307	0.307	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.038	-0.031	10.725	0.147	0.147	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.019	0.004	11.730	0.074	0.074	0.000	0.000	0.000	0.000
26	A	25	PRO	0	-0.015	0.022	10.295	0.060	0.060	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.856	-0.923	9.931	0.528	0.528	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.100	-0.063	12.397	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	28	PHE	0	0.004	0.002	14.431	0.045	0.045	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.013	-0.025	16.825	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.859	-0.916	20.436	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.046	0.003	21.996	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.030	-0.001	23.835	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.804	-0.913	25.837	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.013	-0.007	27.427	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	HIS	0	0.033	0.010	29.295	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.005	0.018	32.020	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.042	-0.037	34.738	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.061	0.054	38.105	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.043	-0.027	40.905	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.005	0.017	44.281	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.841	0.892	46.108	0.024	0.024	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.016	0.000	50.274	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.862	0.929	53.784	0.017	0.017	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.048	0.012	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.006	0.012	58.007	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.057	-0.025	61.536	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.052	0.034	58.485	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	HIS	0	0.001	0.006	54.516	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.011	0.016	51.270	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.861	-0.935	49.324	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.872	-0.913	47.893	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.909	0.937	38.335	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.009	-0.006	43.212	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.021	0.025	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.000	-0.016	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.040	-0.024	36.061	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.078	0.048	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.018	-0.002	30.752	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.747	0.848	24.756	0.023	0.023	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.001	-0.014	25.699	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.038	-0.012	22.776	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.959	1.013	19.865	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.893	0.932	17.808	0.065	0.065	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.030	0.021	13.987	0.031	0.031	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.005	0.012	10.379	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	66	HIS	0	-0.008	0.002	11.747	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.797	0.885	7.834	0.485	0.485	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.037	-0.031	8.849	0.170	0.170	0.000	0.000	0.000	0.000
70	A	69	THR	0	0.023	0.017	9.306	-0.264	-0.264	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.042	0.026	11.598	0.098	0.098	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.029	-0.017	13.633	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.018	0.012	14.998	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.047	0.033	17.360	0.044	0.044	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.043	0.013	20.798	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.025	-0.002	22.773	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.002	0.028	21.281	0.021	0.021	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.042	-0.043	20.643	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.875	0.931	14.380	0.668	0.668	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.034	0.037	14.010	0.055	0.055	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.052	-0.035	16.307	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.017	-0.010	13.351	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.008	-0.018	14.601	0.056	0.056	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.062	-0.028	15.086	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.060	0.044	17.607	0.010	0.010	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.045	-0.034	19.353	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.817	-0.903	22.126	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	87	PRO	0	0.029	0.023	24.440	0.013	0.013	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.029	0.019	27.022	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.021	-0.019	29.437	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.027	0.006	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.016	-0.021	31.022	0.007	0.007	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.006	-0.015	33.495	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.032	0.021	34.024	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.035	-0.013	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.011	0.010	40.020	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.016	-0.002	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.923	0.969	46.879	0.027	0.027	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.012	0.005	50.467	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.925	-0.969	52.821	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	100	TRP	0	-0.007	-0.016	55.160	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.848	-0.905	59.957	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	102	PHE	0	0.026	0.003	61.340	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.010	0.001	66.093	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	ASN	0	-0.013	-0.012	68.476	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.047	0.026	67.282	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.852	-0.904	62.714	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.046	-0.034	62.372	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.017	-0.005	57.152	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.006	0.015	55.557	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.006	0.003	50.473	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.005	0.002	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.016	-0.012	44.454	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.072	-0.064	41.089	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.830	-0.920	37.720	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.018	0.016	38.644	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.036	-0.022	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.004	0.000	38.052	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.856	0.907	32.143	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.027	0.012	35.947	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	PHE	0	0.042	0.019	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.024	0.012	31.615	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.013	0.015	33.711	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.830	0.878	27.244	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.953	-0.965	30.278	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.047	-0.033	31.161	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.789	-0.878	31.709	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.008	-0.006	33.291	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.033	-0.019	32.786	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.013	-0.008	34.803	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.012	0.004	37.588	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.048	-0.016	31.809	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.050	0.024	34.173	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.016	0.028	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.907	0.954	37.186	0.060	0.060	0.000	0.000	0.000	0.000
136	A	135	TYR	0	-0.027	-0.040	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.029	0.008	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.037	-0.009	38.505	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.031	-0.014	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.001	-0.010	31.908	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.011	-0.014	37.623	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.006	0.000	41.320	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.008	0.003	34.924	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.030	-0.010	39.615	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.000	0.016	41.572	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.878	0.948	38.790	0.084	0.084	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.056	0.013	37.257	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.038	0.045	41.129	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.006	-0.006	42.988	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	MET	0	0.018	0.015	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.026	0.001	37.577	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.028	0.012	40.224	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.845	-0.899	43.161	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.008	-0.020	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.049	-0.023	39.587	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.783	-0.892	41.281	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.021	-0.008	41.173	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ILE	0	0.016	0.021	37.494	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.820	0.897	40.599	0.063	0.063	0.000	0.000	0.000	0.000
160	A	159	TYR	0	-0.006	-0.004	43.549	0.004	0.004	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.048	0.022	38.510	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.043	0.020	42.610	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.076	-0.041	43.306	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.016	0.028	44.937	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.038	0.019	39.643	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.891	0.951	44.131	0.059	0.059	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.987	0.999	46.700	0.057	0.057	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.020	0.018	43.758	0.003	0.003	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.943	0.979	44.272	0.060	0.060	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.997	-1.001	47.102	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.036	0.015	50.489	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.000	-0.028	45.471	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.930	0.958	48.930	0.046	0.046	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.062	-0.033	50.486	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.075	0.041	50.903	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.896	0.960	47.977	0.051	0.051	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.761	0.860	51.463	0.043	0.043	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.081	0.063	54.772	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.813	-0.889	56.833	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.075	0.028	57.984	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.939	0.959	59.727	0.032	0.032	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.050	-0.039	57.489	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.046	0.039	53.526	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.850	0.868	56.758	0.041	0.041	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.876	0.943	59.514	0.038	0.038	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.021	0.020	52.971	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.017	0.003	55.300	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.053	-0.037	56.808	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.034	0.004	56.459	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.061	0.027	51.914	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	HIS	1	0.863	0.932	56.664	0.050	0.050	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.080	0.054	60.467	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.005	0.002	63.406	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.968	0.980	64.422	0.036	0.036	0.000	0.000	0.000	0.000
195	A	194	TRP	0	0.028	0.015	61.178	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.891	0.917	63.238	0.037	0.037	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.041	0.030	64.445	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.053	-0.030	65.190	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.057	0.032	66.097	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.065	0.033	63.875	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.077	-0.032	62.019	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	ASN	0	0.046	0.030	56.230	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.017	0.003	54.784	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	TRP	0	0.087	0.030	47.099	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.028	0.039	52.182	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.754	-0.863	54.142	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	206	PHE	0	-0.033	-0.021	47.086	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.902	0.957	47.207	0.073	0.073	0.000	0.000	0.000	0.000
209	A	208	TYR	0	0.042	0.015	50.503	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.019	-0.014	53.241	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.043	-0.035	50.335	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	MET	0	0.025	0.026	48.141	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	PRO	0	-0.022	-0.014	49.875	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.017	0.031	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.002	-0.012	45.414	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	215	TYR	0	-0.002	-0.001	45.116	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.869	-0.930	46.146	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.060	-0.045	41.925	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.829	0.902	41.320	0.088	0.088	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.803	-0.871	41.358	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.017	0.012	41.856	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.048	-0.011	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.006	-0.014	37.503	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.875	-0.917	37.883	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	224	TRP	0	-0.009	-0.017	34.408	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.054	-0.023	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	ASN	0	0.035	0.012	33.941	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.755	0.851	35.804	0.087	0.087	0.000	0.000	0.000	0.000
229	A	228	HIS	0	0.056	0.050	29.269	0.011	0.011	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.823	-0.919	30.392	-0.186	-0.186	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.771	0.886	31.444	0.110	0.110	0.000	0.000	0.000	0.000
232	A	231	ILE	0	0.044	0.022	33.306	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLN	0	0.049	0.031	28.092	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.859	0.928	29.155	0.170	0.170	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.067	-0.035	30.444	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.025	0.028	27.917	0.008	0.008	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.918	0.970	24.698	0.218	0.218	0.000	0.000	0.000	0.000
238	A	237	PHE	0	0.042	0.031	28.223	0.011	0.011	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.046	-0.025	28.856	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.007	0.002	30.534	0.006	0.006	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.013	-0.006	31.551	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	241	HIS	0	-0.072	-0.032	33.430	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.010	-0.009	34.850	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	243	GLU	-1	-0.874	-0.926	36.765	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.815	-0.891	38.099	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	245	TYR	0	-0.013	-0.018	38.400	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.036	0.039	40.433	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.028	-0.013	38.008	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.847	-0.907	41.425	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	249	PHE	0	-0.019	-0.003	41.882	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.798	-0.913	43.665	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.049	-0.026	45.808	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	LEU	0	0.006	0.032	42.841	0.002	0.002	0.000	0.000	0.000	0.000
254	A	253	TYR	0	0.021	-0.014	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.013	0.007	45.467	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.005	-0.012	47.188	0.001	0.001	0.000	0.000	0.000	0.000
257	A	256	VAL	0	-0.012	-0.012	49.577	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ALA	0	-0.001	0.012	50.701	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	TYR	0	0.035	0.027	52.454	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.008	-0.027	50.164	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.839	0.934	50.835	0.005	0.005	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.020	-0.004	47.037	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.799	0.864	47.926	0.011	0.011	0.000	0.000	0.000	0.000
264	A	263	GLY	0	-0.002	-0.009	46.717	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.879	-0.919	44.822	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.005	-0.014	38.792	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.010	0.010	41.660	0.003	0.003	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.014	-0.019	35.611	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.828	-0.915	34.877	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	269	ARG	1	0.903	0.975	33.735	0.028	0.028	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.867	0.917	31.858	0.085	0.085	0.000	0.000	0.000	0.000
272	A	271	HIS	0	0.018	0.004	29.121	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.823	0.884	28.647	0.122	0.122	0.000	0.000	0.000	0.000
274	A	273	HIS	0	0.086	0.057	26.454	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.031	-0.009	26.294	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.030	0.016	25.347	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	276	SER	0	-0.020	-0.021	22.316	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	TYR	0	0.015	0.025	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.001	-0.009	22.635	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.038	-0.032	23.280	0.014	0.014	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.874	0.921	21.952	0.055	0.055	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.775	-0.873	20.767	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.049	-0.024	19.138	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	283	TYR	0	0.009	-0.002	15.674	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.030	-0.004	14.092	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	285	VAL	0	-0.001	-0.017	12.332	-0.058	-0.058	0.000	0.000	0.000	0.000
287	A	286	PHE	0	0.007	0.021	14.190	0.045	0.045	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.786	-0.903	14.637	-0.516	-0.516	0.000	0.000	0.000	0.000
289	A	288	ASN	0	-0.035	-0.035	14.638	0.042	0.042	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.017	-0.009	15.983	0.011	0.011	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.051	-0.021	17.617	0.047	0.047	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.067	-0.019	19.484	0.034	0.034	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.784	0.848	21.255	0.169	0.169	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.023	0.005	23.790	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.006	-0.010	25.121	0.020	0.020	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.074	-0.050	27.965	0.010	0.010	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.744	-0.834	28.169	-0.175	-0.175	0.000	0.000	0.000	0.000
298	A	297	TRP	0	0.020	0.000	30.233	0.015	0.015	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.945	0.960	32.365	0.166	0.166	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.884	-0.933	31.418	-0.170	-0.170	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.013	0.005	32.676	0.012	0.012	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.016	0.001	36.231	0.009	0.009	0.000	0.000	0.000	0.000
303	A	302	THR	0	-0.059	-0.030	38.583	0.008	0.008	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.033	0.026	38.277	0.005	0.005	0.000	0.000	0.000	0.000
305	A	304	PHE	0	-0.036	-0.026	40.266	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	ILE	0	-0.030	-0.021	43.647	0.004	0.004	0.000	0.000	0.000	0.000
307	A	306	ASN	0	-0.033	-0.007	41.194	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	PRO	0	0.008	0.008	43.407	0.002	0.002	0.000	0.000	0.000	0.000
309	A	308	HIS	0	-0.007	0.002	44.525	0.006	0.006	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.859	-0.932	40.825	-0.105	-0.105	0.000	0.000	0.000	0.000
311	A	310	VAL	0	0.035	0.008	42.786	0.005	0.005	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.006	-0.002	41.591	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	TRP	0	-0.028	-0.026	43.741	0.006	0.006	0.000	0.000	0.000	0.000
314	A	313	GLU	-1	-0.907	-0.946	46.898	-0.059	-0.059	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.014	0.002	43.822	0.003	0.003	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.103	-0.058	41.997	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	PRO	0	0.074	0.047	43.397	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	317	TYR	0	0.000	-0.019	44.403	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	318	SER	0	-0.005	-0.012	38.998	0.000	0.000	0.000	0.000	0.000	0.000
320	A	319	PHE	0	0.026	0.037	39.912	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	VAL	0	0.030	0.012	39.768	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	321	VAL	0	-0.060	-0.039	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	ASP	-1	-0.728	-0.875	35.785	-0.098	-0.098	0.000	0.000	0.000	0.000
324	A	323	TRP	0	-0.042	-0.014	35.724	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.005	-0.029	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	325	LEU	0	-0.020	0.000	34.208	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	ASN	0	0.022	0.017	31.335	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	327	VAL	0	0.022	0.020	32.131	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	328	GLY	0	0.023	0.000	33.860	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	329	ASP	-1	-0.886	-0.925	28.350	-0.162	-0.162	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.009	0.009	28.818	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	331	LEU	0	-0.021	-0.016	30.094	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	332	ALA	0	0.024	0.010	30.552	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	GLN	0	0.013	0.001	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	334	GLN	0	0.034	0.009	27.146	0.001	0.001	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.018	0.010	29.561	0.003	0.003	0.000	0.000	0.000	0.000
337	A	336	GLN	0	-0.026	-0.025	26.368	0.013	0.013	0.000	0.000	0.000	0.000
338	A	337	LEU	0	-0.077	-0.029	24.927	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	TYR	0	-0.070	-0.059	28.012	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.096	-0.040	27.504	0.017	0.017	0.000	0.000	0.000	0.000
341	A	340	ASN	0	0.000	-0.003	26.777	0.016	0.016	0.000	0.000	0.000	0.000
342	A	341	ILE	0	-0.059	-0.037	26.599	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.793	-0.887	25.062	-0.066	-0.066	0.000	0.000	0.000	0.000
344	A	343	ILE	0	-0.068	-0.041	23.755	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	344	VAL	0	-0.009	0.000	19.884	0.003	0.003	0.000	0.000	0.000	0.000
346	A	345	ASP	-1	-0.826	-0.917	18.064	-0.365	-0.365	0.000	0.000	0.000	0.000
347	A	346	GLY	0	0.029	0.007	20.453	0.024	0.024	0.000	0.000	0.000	0.000
348	A	347	PHE	0	-0.110	-0.045	21.190	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.790	-0.882	22.845	-0.071	-0.071	0.000	0.000	0.000	0.000
350	A	349	ARG	1	0.835	0.908	24.316	0.140	0.140	0.000	0.000	0.000	0.000
351	A	350	ARG	1	0.908	0.961	25.477	0.059	0.059	0.000	0.000	0.000	0.000
352	A	351	ASP	-1	-0.805	-0.879	26.704	-0.118	-0.118	0.000	0.000	0.000	0.000
353	A	352	ILE	0	0.030	0.013	28.808	0.007	0.007	0.000	0.000	0.000	0.000
354	A	353	ARG	1	0.766	0.877	29.592	0.096	0.096	0.000	0.000	0.000	0.000
355	A	354	LEU	0	0.021	-0.002	33.230	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	LYS	1	0.798	0.896	36.297	0.050	0.050	0.000	0.000	0.000	0.000
357	A	356	SER	0	0.030	0.000	39.847	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	PHE	0	0.005	0.013	42.099	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	THR	0	-0.005	0.000	44.400	0.000	0.000	0.000	0.000	0.000	0.000
360	A	359	ILE	0	-0.002	-0.007	45.104	0.001	0.001	0.000	0.000	0.000	0.000
361	A	360	LYS	1	0.873	0.937	48.838	0.018	0.018	0.000	0.000	0.000	0.000
362	A	361	GLY	0	0.050	0.016	51.426	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	GLU	-1	-0.868	-0.909	53.226	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.838	0.882	55.537	0.009	0.009	0.000	0.000	0.000	0.000
365	A	364	ASN	0	-0.012	-0.021	57.900	0.001	0.001	0.000	0.000	0.000	0.000
366	A	365	GLY	0	0.057	0.042	59.143	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	ARG	1	0.870	0.952	60.835	0.008	0.008	0.000	0.000	0.000	0.000
368	A	367	PRO	0	-0.021	-0.009	58.257	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	VAL	0	-0.004	0.001	55.368	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.029	-0.005	55.829	0.000	0.000	0.000	0.000	0.000	0.000
371	A	370	VAL	0	0.006	-0.008	49.816	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	SER	0	-0.037	-0.010	50.729	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	372	ALA	0	0.015	-0.004	45.695	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	SER	0	-0.005	0.013	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	374	LEU	0	0.006	0.005	38.939	0.002	0.002	0.000	0.000	0.000	0.000
376	A	375	SER	0	-0.002	0.007	35.511	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	376	ALA	0	0.015	0.000	33.175	0.005	0.005	0.000	0.000	0.000	0.000
378	A	377	VAL	0	-0.017	0.003	29.742	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	378	ASP	-1	-0.771	-0.834	27.538	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.009	-0.010	28.308	0.005	0.005	0.000	0.000	0.000	0.000
381	A	380	PHE	0	0.019	0.001	25.893	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	381	TYR	0	0.010	-0.007	21.478	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	382	SER	0	-0.031	-0.024	22.282	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	383	ARG	1	0.884	0.937	18.347	0.279	0.279	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.064	0.051	19.201	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	385	HIS	1	0.887	0.940	17.181	0.248	0.248	0.000	0.000	0.000	0.000
387	A	386	THR	0	-0.032	-0.034	19.250	0.028	0.028	0.000	0.000	0.000	0.000
388	A	387	SER	0	0.031	0.015	19.951	-0.016	-0.016	0.000	0.000	0.000	0.000
389	A	388	ASN	0	-0.029	0.002	22.012	0.014	0.014	0.000	0.000	0.000	0.000
390	A	389	LEU	0	0.035	0.000	25.388	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	390	PRO	0	-0.005	-0.005	28.743	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	391	PHE	0	0.025	0.006	31.764	0.003	0.003	0.000	0.000	0.000	0.000
393	A	392	ALA	0	-0.025	-0.001	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.018	-0.008	32.879	0.004	0.004	0.000	0.000	0.000	0.000
395	A	394	LEU	0	-0.056	-0.018	33.771	0.003	0.003	0.000	0.000	0.000	0.000
396	A	395	ASP	-1	-0.763	-0.856	33.841	-0.057	-0.057	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.015	-0.021	30.928	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.768	-0.858	31.345	-0.081	-0.081	0.000	0.000	0.000	0.000
399	A	398	THR	0	-0.041	-0.059	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	THR	0	-0.071	-0.020	36.308	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	PHE	0	-0.030	-0.034	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	SER	0	0.021	0.021	36.073	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	402	SER	0	-0.034	-0.027	37.311	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	403	PHE	0	0.022	-0.004	35.672	0.000	0.000	0.000	0.000	0.000	0.000
405	A	404	LYS	1	0.893	0.949	30.761	0.084	0.084	0.000	0.000	0.000	0.000
406	A	405	HIS	0	0.031	0.025	35.374	0.000	0.000	0.000	0.000	0.000	0.000
407	A	406	VAL	0	-0.017	-0.005	38.524	0.002	0.002	0.000	0.000	0.000	0.000
408	A	407	LEU	0	0.017	0.024	33.362	0.001	0.001	0.000	0.000	0.000	0.000
409	A	408	ASP	-1	-0.793	-0.874	33.728	-0.088	-0.088	0.000	0.000	0.000	0.000
410	A	409	SER	0	-0.123	-0.071	36.331	0.004	0.004	0.000	0.000	0.000	0.000
411	A	410	ILE	0	-0.020	-0.023	38.261	0.003	0.003	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.063	0.044	32.682	0.002	0.002	0.000	0.000	0.000	0.000
413	A	412	LEU	0	0.056	0.037	36.566	0.002	0.002	0.000	0.000	0.000	0.000
414	A	413	LEU	0	-0.124	-0.064	38.845	0.005	0.005	0.000	0.000	0.000	0.000
415	A	414	THR	0	-0.032	-0.037	37.093	0.001	0.001	0.000	0.000	0.000	0.000
416	A	415	GLN	0	0.061	0.045	34.894	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	416	ARG	1	0.843	0.924	38.586	0.056	0.056	0.000	0.000	0.000	0.000
418	A	417	VAL	0	-0.053	-0.011	41.177	0.005	0.005	0.000	0.000	0.000	0.000
419	A	418	LYS	1	0.935	0.971	41.639	0.051	0.051	0.000	0.000	0.000	0.000
420	A	419	ARG	1	0.942	0.986	37.677	0.083	0.083	0.000	0.000	0.000	0.000

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