FMO DATABASE

FMODB ID: M3RJZ

Calculation Name: 1CB5-A-Xray372

Preferred Name: Bleomycin hydrolase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CB5

Chain ID: A

ChEMBL ID: CHEMBL4295818

UniProt ID: Q13867

Base Structure: X-ray

Registration Date: 2023-03-13

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	453
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8800356.197678
FMO2-HF: Nuclear repulsion	8613627.993289
FMO2-HF: Total energy	-186728.204389
FMO2-MP2: Total energy	-187261.841477

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-3.774	0.641	0.134	-2.206	-2.344	0.012

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.023

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	4	SER	0	-0.034	-0.015	2.626	-2.917	1.398	0.135	-2.174	-2.277	0.012
4	A	5	GLY	0	0.019	0.008	4.266	-1.431	-1.331	-0.001	-0.032	-0.067	0.000
5	A	6	LEU	0	0.010	0.004	6.825	0.038	0.038	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.048	0.026	6.678	-0.377	-0.377	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.071	0.014	5.929	0.193	0.193	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.921	-0.944	8.491	-0.372	-0.372	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.965	0.977	11.452	0.624	0.624	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.001	0.005	10.472	0.104	0.104	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.014	0.013	12.435	0.099	0.099	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.030	0.014	14.167	0.075	0.075	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.046	-0.022	16.295	0.056	0.056	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.042	0.017	15.424	0.046	0.046	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.006	0.014	18.226	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.957	0.976	20.379	0.257	0.257	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.009	19.685	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.039	-0.036	20.709	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.087	-0.042	24.034	0.014	0.014	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.856	-0.932	26.485	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.007	-0.015	28.438	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.036	-0.024	30.982	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.040	0.019	21.991	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.036	0.014	26.560	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.028	0.008	28.196	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.048	0.017	28.621	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.012	0.006	22.221	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.074	-0.045	27.183	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.004	0.003	29.780	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.014	-0.002	28.289	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.101	-0.058	24.597	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.051	-0.030	27.312	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.060	-0.019	30.753	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.853	-0.917	31.086	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.039	-0.005	26.979	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.011	0.010	31.545	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.852	-0.930	34.823	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.018	0.001	30.381	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.059	-0.007	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.033	0.014	35.237	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.836	0.915	38.901	0.067	0.067	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.980	0.979	41.006	0.050	0.050	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.021	-0.018	44.107	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.004	-0.029	43.249	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.018	0.011	43.904	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.082	-0.044	46.684	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.930	0.962	48.698	0.047	0.047	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.016	0.038	49.048	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.002	-0.006	51.147	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.002	0.005	50.614	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.007	0.001	55.427	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.009	-0.034	53.842	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.001	0.015	59.623	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.019	0.010	61.549	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.012	0.005	61.176	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.036	0.030	61.632	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.031	-0.020	63.778	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.066	-0.038	65.021	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.749	-0.816	59.075	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.036	0.016	61.012	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.843	0.947	61.139	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.070	0.018	59.816	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.048	0.022	54.471	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.013	0.020	54.868	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.025	-0.030	49.962	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.033	-0.023	46.397	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.777	0.872	47.787	0.020	0.020	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.010	0.000	44.030	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.010	0.008	45.545	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.028	0.006	45.088	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.774	0.846	45.726	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.021	0.034	45.335	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.011	0.005	48.579	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.030	0.027	50.807	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.010	-0.017	52.200	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.002	0.010	52.266	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.022	0.004	54.197	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.005	-0.017	56.761	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.033	-0.020	55.099	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.019	0.008	57.562	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.014	0.007	60.206	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.790	0.884	58.837	0.019	0.019	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.022	0.026	61.342	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.019	0.005	64.962	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.019	0.007	67.046	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.031	-0.008	65.498	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.950	0.984	69.146	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.924	0.968	71.317	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.021	-0.014	71.557	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.004	0.019	73.570	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.005	0.001	69.086	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.825	-0.900	69.169	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.954	-0.984	64.296	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.036	-0.036	64.765	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.768	-0.865	58.463	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.033	0.027	61.319	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.030	-0.056	60.271	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.036	0.009	55.117	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.033	-0.026	55.632	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.020	-0.014	56.694	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.020	0.005	56.892	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.016	-0.013	49.225	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.013	0.002	53.960	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.044	0.011	55.770	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.774	-0.878	51.420	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.803	0.907	47.594	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.023	0.015	52.216	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.784	-0.852	54.666	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.815	0.885	46.977	0.016	0.016	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.073	-0.040	50.078	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.067	0.014	51.148	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.015	-0.017	48.794	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.050	0.024	44.247	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.010	0.012	48.818	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.046	-0.041	50.922	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.036	0.028	47.704	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.012	-0.001	44.335	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.001	-0.001	47.858	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.851	-0.903	50.022	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.000	-0.028	44.900	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.021	0.017	46.546	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.002	0.009	47.815	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.691	0.848	45.195	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.892	0.928	46.300	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.846	-0.906	42.381	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.006	0.001	38.499	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.829	-0.913	38.855	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.937	-0.956	34.213	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.015	0.010	34.695	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.914	0.946	34.005	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.007	0.010	36.266	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.066	0.028	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.020	-0.018	34.554	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.006	-0.003	37.075	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.018	-0.003	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.015	0.005	38.881	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.002	0.014	35.440	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.059	-0.046	37.862	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.079	0.055	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.033	-0.011	44.067	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.014	-0.015	42.604	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.726	-0.840	44.290	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.017	0.026	44.985	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.046	-0.002	46.203	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.019	-0.007	47.053	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.128	0.045	50.540	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.764	-0.881	53.958	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.049	0.010	48.643	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.016	0.007	54.146	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.010	0.002	56.397	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.021	-0.010	55.638	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.017	-0.002	56.116	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.029	0.007	59.312	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.752	-0.838	61.809	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.802	0.899	60.738	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.057	-0.069	60.371	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.019	0.004	64.240	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.030	-0.025	62.219	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.026	0.013	63.360	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.014	0.029	64.043	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.872	0.915	57.129	0.017	0.017	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.878	0.934	63.085	0.013	0.013	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.032	-0.012	65.525	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.018	0.016	58.911	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.000	0.034	60.579	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.743	-0.809	54.267	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.008	-0.020	54.685	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.019	-0.006	48.323	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.030	0.000	49.356	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.016	-0.020	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.815	-0.888	50.050	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.038	-0.030	46.234	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.035	-0.021	45.981	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.938	0.977	36.857	0.022	0.022	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.911	0.949	39.604	0.014	0.014	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.071	0.048	44.718	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.043	0.004	43.912	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.875	-0.924	40.433	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.021	-0.013	42.688	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.019	0.010	45.610	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.014	-0.010	41.435	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.042	-0.005	42.288	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.807	0.882	43.245	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	MET	0	0.011	0.024	45.178	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.870	0.934	38.276	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.877	-0.919	43.339	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.004	-0.042	45.321	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.042	0.014	44.063	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.015	0.010	41.475	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.932	0.962	45.293	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.011	-0.009	48.932	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.832	0.901	42.856	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.020	-0.018	46.246	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.017	0.008	49.435	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.019	-0.011	50.683	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.039	-0.013	47.526	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.040	-0.016	50.745	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.042	-0.016	53.689	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.007	0.016	55.761	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.006	-0.015	57.665	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.986	0.972	59.579	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.012	0.017	60.632	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.822	-0.913	59.342	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.036	-0.016	55.077	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.029	0.016	57.451	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.022	0.020	59.727	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.027	-0.031	54.387	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.014	-0.026	53.440	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.872	-0.926	56.273	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.032	-0.017	56.795	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.057	-0.008	51.205	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.008	0.011	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.815	-0.882	56.110	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.864	-0.935	52.813	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.045	-0.025	50.202	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.057	0.005	53.545	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.826	0.920	55.967	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.004	-0.005	50.111	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.037	0.011	52.375	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.013	0.002	54.361	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.059	-0.011	54.912	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.102	-0.042	52.059	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.050	-0.029	52.771	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.018	0.034	56.487	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.022	-0.035	59.927	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.008	0.019	60.822	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.000	-0.013	63.275	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.941	-0.953	67.058	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.029	-0.035	69.420	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.023	-0.022	69.701	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.014	0.003	71.999	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.036	0.020	70.272	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.805	-0.873	72.592	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.039	-0.028	72.357	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.890	0.930	73.957	0.010	0.010	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.748	-0.855	74.165	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.869	0.928	70.883	0.014	0.014	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.948	-0.962	75.620	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.860	0.923	77.329	0.012	0.012	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.004	0.005	78.845	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.105	-0.082	78.102	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.000	0.002	76.791	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.827	0.888	76.599	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.003	0.018	73.404	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.000	-0.015	75.528	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.043	-0.027	75.956	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.022	0.042	72.527	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.039	-0.006	70.588	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.006	0.005	66.088	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.021	0.019	66.985	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.824	-0.894	68.884	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	253	PHE	0	-0.017	-0.013	67.519	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.020	-0.039	65.384	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.945	0.975	68.500	0.008	0.008	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.891	-0.940	71.347	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.095	-0.057	71.812	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.046	-0.026	66.004	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.772	0.865	67.289	0.010	0.010	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.034	-0.019	69.138	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.095	-0.042	69.545	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	-0.013	-0.021	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.026	0.016	66.465	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.006	-0.010	58.563	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.925	-0.953	62.066	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.876	-0.904	64.191	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.692	0.834	60.104	0.015	0.015	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.013	-0.009	58.116	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	CYS	0	-0.020	-0.007	52.448	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.024	-0.003	53.926	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.045	0.012	48.411	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.032	-0.021	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.711	-0.832	43.137	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.034	-0.016	41.652	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.729	0.817	39.138	0.031	0.031	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.055	0.019	40.827	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.040	-0.023	39.332	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	HIS	1	0.784	0.891	43.417	0.027	0.027	0.000	0.000	0.000	0.000
278	A	279	LYS	1	1.002	1.010	46.658	0.019	0.019	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.095	0.031	48.756	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.015	0.017	52.304	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.849	0.931	51.996	0.016	0.016	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.048	0.036	53.063	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.068	-0.040	48.194	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.010	0.000	49.633	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.009	0.005	44.297	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.849	-0.921	45.523	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.067	-0.085	45.619	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.005	0.038	45.371	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.002	-0.002	47.891	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.000	-0.012	50.127	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.022	-0.007	52.272	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.000	0.018	55.034	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.025	-0.011	56.585	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.008	0.009	57.376	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.853	0.911	57.664	0.013	0.013	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.958	0.984	54.157	0.009	0.009	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.001	-0.016	49.911	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.052	-0.012	51.862	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.011	-0.013	46.763	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.055	0.030	51.952	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.002	0.006	48.149	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.002	-0.014	51.270	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.003	0.009	50.422	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.044	0.012	47.739	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.849	-0.933	50.377	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.027	-0.011	53.324	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.034	0.008	50.297	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.779	0.898	49.902	0.035	0.035	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.939	0.964	54.817	0.026	0.026	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.008	0.025	57.231	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.002	0.012	54.331	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.001	-0.004	57.784	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.019	-0.002	59.948	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.032	0.013	60.414	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.064	-0.028	57.553	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.766	0.866	62.108	0.022	0.022	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.869	-0.896	65.158	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	319	GLY	0	-0.053	-0.030	65.711	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.848	-0.920	62.316	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.006	-0.004	58.883	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.005	0.002	55.072	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.010	0.008	50.544	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	PHE	0	-0.011	-0.029	47.917	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.058	0.026	47.579	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.029	-0.023	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.719	-0.814	37.633	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.010	-0.022	40.639	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	GLY	0	0.007	0.008	37.855	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.805	0.900	33.712	0.058	0.058	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.022	0.009	35.558	0.004	0.004	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.070	0.037	38.780	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ASN	0	0.018	0.020	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.039	0.017	41.533	0.003	0.003	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.872	0.925	39.394	0.054	0.054	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.008	0.005	43.629	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.044	0.027	45.938	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.071	-0.029	44.939	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.056	0.035	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.814	-0.931	43.051	-0.046	-0.046	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.050	0.042	38.977	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.109	-0.056	40.220	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.028	0.011	40.510	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.028	-0.050	35.682	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.789	-0.884	36.158	-0.073	-0.073	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.036	0.002	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.868	-0.892	30.953	-0.096	-0.096	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.045	-0.012	31.636	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.003	0.001	29.870	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.008	-0.019	26.524	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.009	0.024	26.745	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.054	-0.038	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.013	-0.039	28.374	0.008	0.008	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.041	-0.028	28.460	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.875	0.928	31.802	0.074	0.074	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.009	0.006	30.341	0.006	0.006	0.000	0.000	0.000	0.000
356	A	357	MET	0	0.007	0.017	29.916	0.004	0.004	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.019	-0.010	34.151	0.005	0.005	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.841	0.901	37.126	0.038	0.038	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.005	-0.002	38.773	0.001	0.001	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.850	-0.909	33.777	-0.066	-0.066	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.832	0.895	33.740	0.058	0.058	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.011	0.019	34.572	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.072	-0.056	34.309	0.004	0.004	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.101	-0.066	29.606	0.002	0.002	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.014	0.009	30.396	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.891	-0.939	30.911	-0.081	-0.081	0.000	0.000	0.000	0.000
367	A	368	SER	0	-0.106	-0.081	32.350	0.001	0.001	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.031	0.015	36.038	0.002	0.002	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.044	0.012	39.165	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.002	-0.011	38.225	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	HIS	0	-0.015	-0.033	41.600	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.017	0.007	44.770	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.092	-0.024	46.376	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.071	0.031	50.761	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.005	0.017	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.014	-0.040	55.242	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.006	-0.007	57.273	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	VAL	0	0.001	0.010	56.235	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.028	-0.005	57.013	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.734	-0.862	57.344	-0.024	-0.024	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.862	0.925	54.727	0.032	0.032	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.867	-0.945	58.575	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.987	-0.993	61.370	-0.024	-0.024	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.017	-0.004	57.195	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.892	-0.932	61.719	-0.022	-0.022	0.000	0.000	0.000	0.000
386	A	387	GLY	0	-0.029	-0.015	60.421	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.040	-0.017	56.281	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.039	0.009	54.618	0.001	0.001	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.017	-0.007	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.818	0.913	51.886	0.029	0.029	0.000	0.000	0.000	0.000
391	A	392	TRP	0	0.000	-0.016	51.374	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.814	0.895	52.515	0.024	0.024	0.000	0.000	0.000	0.000
393	A	394	VAL	0	-0.013	-0.025	49.876	0.001	0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.832	-0.901	52.724	-0.022	-0.022	0.000	0.000	0.000	0.000
395	A	396	ASN	0	0.025	-0.003	46.611	0.001	0.001	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.004	-0.003	49.817	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.068	-0.028	42.623	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.005	-0.008	49.110	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.857	-0.932	51.637	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.949	-0.970	49.797	-0.027	-0.027	0.000	0.000	0.000	0.000
401	A	402	HIS	0	-0.052	-0.003	45.681	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.014	0.009	47.307	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	HIS	0	-0.023	-0.012	48.726	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.865	0.915	52.246	0.026	0.026	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.048	0.023	51.540	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.041	-0.019	52.219	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.031	-0.012	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	409	CYS	0	-0.035	-0.011	49.363	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.038	-0.003	46.494	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	411	THR	0	0.048	0.012	46.383	0.002	0.002	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.753	-0.879	48.222	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.860	-0.927	45.055	-0.048	-0.048	0.000	0.000	0.000	0.000
413	A	414	TRP	0	-0.042	-0.036	41.459	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.017	0.007	44.764	0.000	0.000	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.039	-0.032	45.955	0.001	0.001	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.825	-0.900	40.354	-0.052	-0.052	0.000	0.000	0.000	0.000
417	A	418	TYR	0	-0.001	-0.023	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	419	VAL	0	0.011	0.041	42.803	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	TYR	0	-0.042	-0.033	39.265	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.836	-0.941	46.188	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	422	VAL	0	-0.006	0.003	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.008	0.010	53.000	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	VAL	0	0.014	0.008	56.229	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.792	-0.888	59.662	-0.014	-0.014	0.000	0.000	0.000	0.000
425	A	426	ARG	1	1.013	0.993	63.224	0.012	0.012	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.813	0.906	64.681	0.015	0.015	0.000	0.000	0.000	0.000
427	A	428	HIS	0	-0.024	-0.022	62.781	0.000	0.000	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.049	-0.040	60.719	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.031	0.018	61.928	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.839	-0.939	63.744	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.982	-0.984	62.072	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.029	-0.019	58.287	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.017	-0.011	60.319	0.000	0.000	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.047	0.026	62.553	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.107	-0.038	56.060	0.001	0.001	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.008	-0.022	58.613	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.939	-0.964	59.866	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.074	-0.015	56.677	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.895	-0.959	55.690	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	441	PRO	0	-0.079	-0.029	53.105	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	442	ILE	0	-0.014	-0.020	48.262	0.001	0.001	0.000	0.000	0.000	0.000
442	A	443	ILE	0	0.004	-0.006	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.054	-0.020	43.923	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.033	-0.002	40.441	0.001	0.001	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.076	0.043	41.838	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	447	TRP	0	-0.040	-0.018	37.190	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.782	-0.869	38.260	-0.030	-0.030	0.000	0.000	0.000	0.000
448	A	449	PRO	0	0.030	0.006	37.730	0.001	0.001	0.000	0.000	0.000	0.000
449	A	450	MET	0	-0.005	-0.001	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	451	GLY	0	-0.033	-0.015	42.714	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.042	-0.042	40.979	0.001	0.001	0.000	0.000	0.000	0.000
452	A	453	LEU	0	-0.045	0.013	41.855	0.000	0.000	0.000	0.000	0.000	0.000
453	A	454	ALA	0	0.000	0.042	43.340	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)