FMO DATABASE

FMODB ID: 7GY5K

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	453
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8805337.651093
FMO2-HF: Nuclear repulsion	8618608.295525
FMO2-HF: Total energy	-186729.355568
FMO2-MP2: Total energy	-187262.737755

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.
-2.091	1.396	0.105	-1.807	-1.786	0.004

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 : 0.073 / q_NPA : 0.035

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	-0.053	-0.043	2.928	-0.763	2.285	0.098	-1.580	-1.566	0.005
4	A	5	GLY	0	0.037	0.033	3.551	-2.159	-1.720	0.007	-0.227	-0.220	-0.001
5	A	6	LEU	0	0.002	-0.002	6.254	0.168	0.168	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.042	0.013	6.880	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.071	0.016	5.853	0.182	0.182	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.944	-0.947	8.605	-0.385	-0.385	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.983	0.978	11.314	0.714	0.714	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.006	0.003	10.441	0.101	0.101	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.027	0.018	12.554	0.101	0.101	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.034	0.018	14.268	0.075	0.075	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.059	-0.025	16.458	0.056	0.056	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.043	0.012	15.436	0.047	0.047	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.011	0.005	18.256	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.953	0.979	20.192	0.298	0.298	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.005	0.021	19.866	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.029	-0.032	20.778	0.036	0.036	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.072	-0.042	24.089	0.015	0.015	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.817	-0.898	26.575	-0.140	-0.140	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.006	-0.012	28.549	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.046	-0.026	31.082	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.027	-0.001	22.012	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.023	0.014	26.409	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.031	0.000	28.157	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.033	0.012	28.572	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.047	-0.020	22.461	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.053	-0.029	26.895	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.009	0.018	29.615	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.019	-0.003	28.181	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.087	-0.052	24.560	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.060	-0.040	27.290	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.071	-0.026	30.910	0.013	0.013	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.826	-0.915	31.097	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.028	0.000	26.720	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.007	0.001	31.256	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.828	-0.905	34.539	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.020	-0.008	30.250	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.064	-0.007	32.413	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.024	0.005	35.175	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.844	0.914	38.907	0.085	0.085	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.922	0.946	40.974	0.060	0.060	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.027	-0.028	43.935	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.022	-0.020	43.362	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.028	0.009	43.779	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.030	-0.005	46.662	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.925	0.961	49.008	0.058	0.058	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.010	0.024	48.663	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.001	-0.007	50.782	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.017	0.009	50.155	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.006	0.001	55.014	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.025	-0.031	53.528	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.005	0.009	59.318	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.032	0.015	61.203	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.003	-0.014	60.864	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.039	0.029	60.936	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.055	-0.031	63.391	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.063	-0.040	64.398	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.751	-0.817	58.459	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.035	0.023	60.109	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.799	0.892	60.527	0.023	0.023	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.052	0.024	59.603	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.039	0.023	54.303	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.006	0.022	54.440	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.004	-0.031	49.482	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.003	-0.016	45.891	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.791	0.885	47.556	0.030	0.030	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.026	0.002	43.747	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.027	-0.017	45.071	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.037	0.003	44.630	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.759	0.848	45.284	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.016	0.024	45.104	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.032	0.013	48.247	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.028	0.021	50.540	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.007	-0.013	51.598	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.003	0.009	51.922	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.028	-0.002	53.840	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.017	-0.009	56.443	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.048	-0.032	54.655	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.001	0.015	57.203	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.016	0.009	59.788	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.764	0.858	58.474	0.030	0.030	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.001	0.017	60.904	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.010	-0.004	64.700	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.025	0.013	66.765	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.034	-0.019	65.024	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.960	0.993	68.795	0.023	0.023	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.934	0.975	71.006	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.023	-0.015	71.314	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.006	0.002	73.526	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.010	0.010	68.729	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.835	-0.906	68.703	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.871	-0.935	64.002	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.042	-0.037	64.220	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.768	-0.863	57.859	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.026	0.019	61.009	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.028	-0.038	59.803	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.057	0.020	54.554	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.040	-0.034	54.941	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.043	-0.037	56.342	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.034	0.007	56.550	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.012	0.001	48.851	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.005	0.001	53.582	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.047	0.014	55.540	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.773	-0.871	51.033	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.795	0.900	46.909	0.030	0.030	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.020	0.010	51.788	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.787	-0.858	54.438	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.812	0.893	46.480	0.033	0.033	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.048	-0.026	49.934	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.055	0.011	50.986	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.020	-0.006	48.798	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.042	0.022	44.197	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.018	-0.006	48.876	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.041	-0.032	51.006	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.026	0.015	47.564	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.025	0.005	44.341	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.013	0.014	47.805	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.839	-0.898	49.780	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.011	-0.031	44.504	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.000	0.008	46.379	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.055	-0.029	47.918	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.723	0.844	45.070	0.026	0.026	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.882	0.950	46.252	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.806	-0.883	42.295	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.003	0.006	38.103	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.828	-0.914	38.877	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.901	-0.939	33.773	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.023	0.012	34.521	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.910	0.954	33.586	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.003	0.016	36.034	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.057	0.033	39.622	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.037	-0.040	34.253	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.007	-0.006	37.004	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.019	-0.011	38.142	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.028	0.012	38.814	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.010	0.013	35.288	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.041	-0.037	37.650	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.059	0.047	40.425	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.026	-0.013	43.762	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.004	-0.003	42.611	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.702	-0.809	44.049	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.033	0.046	44.787	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.006	-0.018	45.927	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.033	-0.005	46.240	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.113	0.040	49.981	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.774	-0.883	53.604	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.041	0.019	48.201	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.019	0.011	53.771	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.004	0.006	56.184	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.000	-0.005	55.281	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.025	-0.001	55.952	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.024	0.008	59.116	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.745	-0.847	61.660	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.811	0.904	60.321	0.019	0.019	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.030	-0.050	60.095	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.020	0.025	64.007	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.028	-0.021	61.525	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.040	0.024	62.990	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.016	0.012	63.687	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.835	0.904	56.498	0.027	0.027	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.889	0.937	62.590	0.020	0.020	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.034	-0.007	65.365	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.020	0.017	58.664	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.025	0.046	60.269	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.751	-0.810	53.923	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.006	-0.019	54.296	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.024	-0.003	47.724	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.011	-0.012	49.134	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.011	-0.036	49.455	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.813	-0.885	49.977	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.023	-0.018	46.127	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.028	-0.028	45.757	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.858	0.910	36.822	0.038	0.038	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.889	0.929	39.679	0.027	0.027	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.053	0.046	44.553	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.016	-0.016	43.359	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.807	-0.871	39.843	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.008	0.001	42.224	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.030	0.013	45.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.011	-0.008	41.075	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.062	-0.020	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.778	0.873	43.020	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	MET	0	0.014	0.018	45.059	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.851	0.928	37.930	0.032	0.032	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.847	-0.906	43.102	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.002	-0.028	45.199	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.045	0.007	43.971	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.045	0.026	41.254	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.902	0.962	45.207	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.009	-0.010	48.962	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.818	0.883	42.632	0.016	0.016	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.052	-0.036	45.499	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.010	0.002	49.032	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.021	-0.005	50.555	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.058	-0.017	47.188	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.022	-0.021	50.557	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.038	-0.011	53.571	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.012	0.007	55.681	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.014	-0.014	57.626	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.986	0.967	59.367	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.019	0.022	60.433	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.840	-0.919	59.153	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.035	-0.007	54.947	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.002	0.005	57.021	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.034	0.017	59.026	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.025	-0.021	54.034	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.005	-0.023	53.377	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.832	-0.919	55.869	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.016	-0.010	56.644	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.065	-0.014	50.975	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.020	0.016	54.112	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.821	-0.872	55.993	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.835	-0.920	52.680	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.024	-0.014	50.151	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.051	0.014	53.484	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.806	0.891	55.901	0.009	0.009	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.006	-0.001	49.833	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.037	0.011	52.245	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.026	-0.013	54.146	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.057	-0.019	54.468	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.080	-0.029	51.538	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.028	-0.016	52.110	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.011	0.027	55.843	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.012	-0.017	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.006	0.014	60.602	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.016	-0.018	63.057	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.929	-0.951	66.852	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.033	-0.031	68.784	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.016	-0.018	69.335	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.019	-0.013	71.494	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.029	0.007	69.865	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.793	-0.868	72.405	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.043	-0.027	72.003	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.878	0.921	73.606	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.725	-0.837	73.901	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.836	0.902	70.224	0.021	0.021	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.923	-0.950	75.388	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.908	0.963	76.921	0.017	0.017	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.033	-0.015	78.653	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.103	-0.077	77.767	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.004	-0.004	76.446	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.799	0.883	76.444	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.020	0.025	73.070	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.011	-0.004	75.201	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.037	-0.034	75.675	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.038	0.054	72.201	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.022	-0.024	69.969	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.002	-0.011	65.755	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.001	0.010	66.351	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.820	-0.883	68.393	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.014	0.001	66.954	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.020	-0.041	65.041	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.908	0.944	67.537	0.017	0.017	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.897	-0.931	70.868	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.109	-0.065	71.333	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.045	-0.021	65.490	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.802	0.883	66.900	0.020	0.020	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.035	-0.025	68.697	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.105	-0.050	69.091	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.001	-0.010	60.163	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.013	0.010	65.407	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.002	-0.004	58.222	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.933	-0.955	61.453	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.882	-0.913	63.258	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.707	0.837	59.708	0.026	0.026	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.005	-0.005	57.970	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	CYS	0	-0.035	-0.012	51.790	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.032	-0.008	53.622	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.022	0.002	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.035	-0.024	46.236	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.688	-0.811	42.833	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.025	-0.009	41.380	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.746	0.825	38.677	0.059	0.059	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.033	0.010	40.544	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.026	-0.016	38.824	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	HIS	1	0.766	0.873	42.826	0.054	0.054	0.000	0.000	0.000	0.000
278	A	279	LYS	1	1.001	1.005	46.249	0.041	0.041	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.092	0.044	48.151	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.002	0.012	51.802	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.855	0.933	51.922	0.033	0.033	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.041	0.034	52.873	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.075	-0.050	47.878	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.017	-0.006	49.380	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.019	-0.008	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.830	-0.911	44.875	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.061	-0.085	45.332	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.003	0.030	45.153	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.011	0.002	47.891	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.025	-0.023	49.824	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.008	0.004	52.150	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.009	0.010	55.200	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.021	-0.010	56.798	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.015	0.003	57.390	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.839	0.898	57.168	0.026	0.026	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.879	0.943	54.070	0.025	0.025	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.015	-0.004	49.692	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.055	-0.013	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	TYR	0	-0.006	-0.028	46.355	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.048	0.028	51.614	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.008	0.001	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.016	-0.016	50.766	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.003	0.013	49.958	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.047	0.022	47.466	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.830	-0.917	50.065	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.001	0.006	53.007	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.030	0.010	49.997	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.758	0.878	49.630	0.052	0.052	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.848	0.916	54.432	0.041	0.041	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.005	0.026	56.765	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.003	0.001	53.828	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.003	-0.004	57.282	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.024	-0.008	59.520	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.024	-0.001	60.089	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.047	-0.019	57.308	0.001	0.001	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.767	0.865	61.854	0.033	0.033	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.844	-0.877	64.996	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	319	GLY	0	-0.035	-0.007	65.250	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.855	-0.922	61.830	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.014	0.010	58.531	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.009	-0.002	54.752	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	TRP	0	-0.005	-0.002	50.232	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	PHE	0	-0.013	-0.021	47.544	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.057	0.018	47.227	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.038	-0.024	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.734	-0.828	37.189	-0.079	-0.079	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.001	-0.008	39.951	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.004	0.006	37.268	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.798	0.902	33.187	0.089	0.089	0.000	0.000	0.000	0.000
330	A	331	HIS	0	0.008	-0.003	35.035	0.007	0.007	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.075	0.038	38.431	0.005	0.005	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.002	0.005	39.287	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.054	0.019	41.304	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.837	0.900	38.891	0.070	0.070	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.010	-0.003	43.352	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.045	0.028	45.859	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.062	-0.020	44.701	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.061	0.028	43.355	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.783	-0.904	42.698	-0.063	-0.063	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.047	0.045	38.619	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.095	-0.061	40.024	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.019	0.006	40.439	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.040	-0.042	35.771	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.796	-0.872	36.067	-0.090	-0.090	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.038	-0.003	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.856	-0.888	30.726	-0.123	-0.123	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.053	-0.017	31.558	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.010	0.003	29.778	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	350	PHE	0	0.002	-0.014	26.443	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.008	0.021	26.437	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.046	-0.029	24.792	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.014	-0.039	28.243	0.009	0.009	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.036	-0.023	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.913	0.946	31.662	0.100	0.100	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.047	-0.007	30.149	0.008	0.008	0.000	0.000	0.000	0.000
356	A	357	MET	0	-0.003	0.016	29.592	0.004	0.004	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.029	-0.004	33.709	0.008	0.008	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.844	0.907	36.644	0.059	0.059	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.016	-0.003	38.291	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.831	-0.895	33.293	-0.106	-0.106	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.801	0.874	33.442	0.086	0.086	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.004	0.013	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.090	-0.062	33.874	0.005	0.005	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.071	-0.048	29.652	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.010	0.006	30.025	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.899	-0.936	30.575	-0.116	-0.116	0.000	0.000	0.000	0.000
367	A	368	SER	0	-0.091	-0.074	31.909	0.004	0.004	0.000	0.000	0.000	0.000
368	A	369	LEU	0	0.030	0.010	35.700	0.001	0.001	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.034	0.025	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.010	0.008	37.577	0.003	0.003	0.000	0.000	0.000	0.000
371	A	372	HIS	0	0.006	-0.006	40.790	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.007	-0.009	44.079	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.080	-0.013	45.985	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.075	0.040	50.356	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.013	0.001	49.945	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	THR	0	-0.027	-0.039	54.723	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.004	0.001	56.760	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	VAL	0	0.027	0.023	56.301	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.062	-0.034	56.515	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.707	-0.843	56.635	-0.035	-0.035	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.866	0.928	54.880	0.044	0.044	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.895	-0.956	58.416	-0.037	-0.037	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.956	-0.986	60.844	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.018	-0.002	57.188	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.879	-0.931	61.241	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	387	GLY	0	-0.004	-0.003	59.969	0.001	0.001	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.057	-0.020	55.772	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.027	0.010	54.006	0.001	0.001	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.028	-0.010	52.882	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.818	0.903	51.599	0.040	0.040	0.000	0.000	0.000	0.000
391	A	392	TRP	0	-0.014	-0.016	50.921	0.003	0.003	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.805	0.886	52.226	0.035	0.035	0.000	0.000	0.000	0.000
393	A	394	VAL	0	0.007	-0.005	49.714	0.001	0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.791	-0.884	52.454	-0.033	-0.033	0.000	0.000	0.000	0.000
395	A	396	ASN	0	0.020	-0.006	46.452	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.016	-0.015	49.098	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.032	-0.013	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	GLY	0	-0.011	-0.008	48.584	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.822	-0.916	51.526	-0.032	-0.032	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.934	-0.955	50.272	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	402	HIS	0	-0.014	0.001	45.522	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.030	0.017	47.342	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	HIS	0	-0.012	-0.005	48.695	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.792	0.865	52.290	0.035	0.035	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.065	0.034	51.816	0.002	0.002	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.056	-0.017	52.140	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.035	-0.015	46.477	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	409	CYS	0	-0.023	-0.010	49.349	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.044	-0.002	46.403	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	411	THR	0	0.035	-0.004	45.925	0.002	0.002	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.751	-0.877	47.910	-0.050	-0.050	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.863	-0.908	44.487	-0.067	-0.067	0.000	0.000	0.000	0.000
413	A	414	TRP	0	-0.033	-0.029	40.980	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.021	0.005	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	416	SER	0	-0.043	-0.050	45.716	0.001	0.001	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.800	-0.892	39.821	-0.079	-0.079	0.000	0.000	0.000	0.000
417	A	418	TYR	0	-0.021	-0.020	36.768	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	419	VAL	0	0.010	0.026	42.363	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	TYR	0	-0.036	-0.033	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.832	-0.943	45.657	-0.041	-0.041	0.000	0.000	0.000	0.000
421	A	422	VAL	0	-0.014	-0.008	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.013	0.008	52.594	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	VAL	0	0.000	0.006	55.844	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.787	-0.883	59.343	-0.025	-0.025	0.000	0.000	0.000	0.000
425	A	426	ARG	1	1.008	0.995	63.012	0.023	0.023	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.813	0.896	64.487	0.025	0.025	0.000	0.000	0.000	0.000
427	A	428	HIS	0	-0.047	-0.041	62.237	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.044	-0.028	60.353	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.011	0.014	61.462	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	GLU	-1	-0.836	-0.938	63.300	-0.024	-0.024	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.942	-0.967	61.913	-0.028	-0.028	0.000	0.000	0.000	0.000
432	A	433	VAL	0	-0.033	-0.020	57.903	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.004	-0.002	59.686	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.033	0.014	61.711	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.101	-0.031	55.727	0.000	0.000	0.000	0.000	0.000	0.000
436	A	437	LEU	0	0.031	-0.014	57.993	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.952	-0.952	59.322	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	439	GLN	0	-0.088	-0.025	56.798	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	GLU	-1	-0.827	-0.935	55.444	-0.026	-0.026	0.000	0.000	0.000	0.000
440	A	441	PRO	0	-0.069	-0.021	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	442	ILE	0	-0.018	-0.021	47.968	0.000	0.000	0.000	0.000	0.000	0.000
442	A	443	ILE	0	0.012	0.005	47.313	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.045	-0.009	43.616	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.033	-0.002	40.391	0.002	0.002	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.059	0.029	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	447	TRP	0	-0.030	-0.012	36.952	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.764	-0.865	37.998	-0.061	-0.061	0.000	0.000	0.000	0.000
448	A	449	PRO	0	0.011	0.011	37.296	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	MET	0	0.008	0.005	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	451	GLY	0	-0.023	-0.012	42.371	0.003	0.003	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.046	-0.024	40.571	0.001	0.001	0.000	0.000	0.000	0.000
452	A	453	LEU	0	-0.051	-0.005	41.442	0.000	0.000	0.000	0.000	0.000	0.000
453	A	454	ALA	0	-0.003	0.001	43.560	0.002	0.002	0.000	0.000	0.000	0.000

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