FMO DATABASE

FMODB ID: 3JJ5L

Calculation Name: 3C0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0K

Chain ID: A

ChEMBL ID:

UniProt ID: P75876

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandCharge	DLY=1,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6767294.294431
FMO2-HF: Nuclear repulsion	6611784.35769
FMO2-HF: Total energy	-155509.93674
FMO2-MP2: Total energy	-155963.029421

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.
-2.759	-0.911	-0.003	-0.585	-1.26	0.003

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 : 0.016 / q_NPA : 0.005

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	ARG	1	0.920	0.960	3.534	-2.047	-0.674	0.000	-0.535	-0.838	0.003
4	A	5	LEU	0	-0.009	-0.002	6.386	0.465	0.465	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.027	-0.008	9.917	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.023	12.360	0.097	0.097	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.014	0.000	15.734	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.988	0.982	19.015	0.068	0.068	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.064	-0.039	20.606	0.018	0.018	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.922	0.960	19.816	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.728	-0.864	17.557	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.844	0.923	19.107	0.082	0.082	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.022	0.016	19.480	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.081	0.043	15.356	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.033	-0.005	18.501	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.868	0.944	20.872	0.096	0.096	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.951	0.970	19.316	0.191	0.191	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.021	-0.007	20.599	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.006	0.006	18.165	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.040	-0.038	17.391	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.015	0.022	14.464	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.013	-0.006	17.384	0.048	0.048	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.089	0.027	18.259	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.050	-0.011	19.197	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.068	-0.034	18.407	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.008	0.008	14.131	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.058	-0.022	15.685	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.875	0.908	12.647	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.024	0.028	9.004	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.838	-0.901	7.982	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.033	0.002	6.520	0.347	0.347	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.912	0.954	5.916	-3.648	-3.648	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.023	0.020	7.268	0.679	0.679	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.006	0.003	8.275	-0.653	-0.653	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.039	-0.037	10.956	0.051	0.051	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.013	-0.012	13.240	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.887	-0.938	5.447	4.819	4.836	-0.001	0.000	-0.015	0.000
38	A	39	THR	0	-0.011	-0.009	6.334	-0.156	-0.156	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.009	-0.004	4.786	0.882	0.966	-0.001	-0.007	-0.076	0.000
40	A	41	ASP	-1	-0.847	-0.915	4.231	-3.846	-3.472	-0.001	-0.043	-0.331	0.000
41	A	42	ILE	0	-0.042	-0.007	6.422	0.332	0.332	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.040	0.013	8.466	-0.149	-0.149	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.752	-0.872	11.355	-0.243	-0.243	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.020	-0.013	13.595	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.088	-0.056	15.342	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.003	0.004	11.030	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.873	0.939	10.286	0.283	0.283	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.004	0.004	7.533	0.189	0.189	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.050	-0.033	10.777	0.114	0.114	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.002	-0.032	11.118	0.076	0.076	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.882	0.985	6.323	1.061	1.061	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	-0.002	8.827	0.054	0.054	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.018	0.015	9.152	0.123	0.123	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.019	-0.005	9.782	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.023	-0.005	11.681	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.057	-0.037	13.887	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.025	0.016	16.274	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.035	0.046	18.966	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.023	-0.024	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.092	-0.048	18.092	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.928	0.972	14.586	-0.423	-0.423	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.046	0.021	12.405	0.098	0.098	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.810	0.916	14.070	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.025	-0.018	13.396	0.034	0.034	0.000	0.000	0.000	0.000
65	A	66	TRP	0	0.016	0.014	10.752	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.007	-0.042	11.850	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.022	-0.013	12.903	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.871	-0.934	14.378	-0.493	-0.493	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.012	-0.018	11.255	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.007	-0.005	10.518	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.838	-0.880	12.698	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.003	0.000	9.871	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.069	-0.036	9.592	0.085	0.085	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.806	-0.918	11.584	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.050	0.010	14.097	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.014	0.008	17.277	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.084	-0.018	14.961	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.025	-0.007	15.271	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.043	0.033	19.368	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.899	0.949	16.491	0.210	0.210	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.841	0.931	17.152	0.112	0.112	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.041	0.019	22.139	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.039	0.018	24.888	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.082	-0.042	23.182	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.009	0.010	26.196	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.036	0.027	27.892	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.977	1.010	30.179	0.045	0.045	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.148	-0.090	31.366	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.797	0.864	28.826	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.821	-0.884	34.447	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.092	-0.048	36.310	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.009	-0.015	35.199	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.026	0.030	38.346	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.011	0.003	40.067	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.863	0.941	41.894	0.015	0.015	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.901	-0.963	41.975	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.013	-0.003	44.093	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.072	-0.036	39.321	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.806	-0.864	40.647	0.018	0.018	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.017	-0.055	37.742	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.026	-0.020	32.989	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.824	0.898	29.610	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.014	-0.006	28.047	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.028	-0.004	23.166	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.010	-0.029	26.884	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.013	0.000	22.984	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.778	-0.917	20.705	0.088	0.088	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.054	-0.033	22.382	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.749	-0.837	24.082	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.024	-0.015	20.353	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.010	-0.001	18.487	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.020	-0.001	17.279	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.070	-0.029	18.718	0.030	0.030	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.014	0.005	18.628	0.019	0.019	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.028	-0.004	22.415	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.020	0.001	24.244	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.729	-0.798	28.132	0.047	0.047	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.822	0.853	31.903	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.019	-0.006	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.076	0.041	37.590	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.021	-0.016	37.091	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.017	0.020	34.907	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.005	0.003	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.019	-0.018	31.180	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.005	-0.014	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.003	-0.003	26.329	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.017	-0.002	20.892	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.006	-0.014	23.020	0.020	0.020	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.013	-0.011	18.379	0.016	0.016	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.034	0.008	15.716	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.024	-0.004	14.241	0.041	0.041	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.021	-0.002	15.090	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.751	-0.853	18.305	0.278	0.278	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.010	0.003	8.806	0.103	0.103	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.003	-0.002	11.308	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.874	0.933	15.624	-0.293	-0.293	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.020	0.011	17.169	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.020	0.017	15.484	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.015	-0.001	17.635	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.025	0.006	20.189	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.035	-0.027	20.365	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.007	0.004	21.061	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.000	0.002	22.885	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.020	0.009	25.137	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.067	-0.027	24.796	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.078	-0.048	25.242	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.072	-0.078	27.806	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.015	-0.001	31.110	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.955	-0.980	32.159	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	CYM	-1	-0.803	-0.815	32.517	0.027	0.027	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.012	0.015	32.878	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.052	-0.029	27.245	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.064	0.014	30.907	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.801	-0.865	27.106	0.166	0.166	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.820	0.891	29.374	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.023	-0.071	26.001	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.840	-0.906	27.986	0.139	0.139	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.008	0.009	28.242	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.008	-0.020	28.493	0.015	0.015	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.046	-0.038	24.515	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.870	0.927	22.397	-0.245	-0.245	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.976	1.005	23.869	-0.196	-0.196	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.880	0.944	24.953	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.797	-0.889	19.127	0.318	0.318	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.000	-0.008	19.992	0.051	0.051	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.048	-0.004	19.835	0.039	0.039	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.922	-0.972	22.865	0.232	0.232	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.065	-0.020	25.713	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.017	0.000	25.195	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.007	-0.006	28.448	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.030	0.026	30.723	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.008	-0.004	31.031	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.065	-0.022	26.612	0.012	0.012	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.016	-0.024	29.325	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.072	0.045	31.214	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.973	-0.979	34.636	0.047	0.047	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.008	-0.019	36.380	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.041	0.001	36.535	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.037	0.011	39.420	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.011	-0.007	42.531	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.014	-0.017	44.049	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.010	0.001	40.148	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.043	-0.021	43.983	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.018	0.002	40.773	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.928	-0.988	43.558	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.758	-0.885	43.132	0.022	0.022	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.008	0.018	44.111	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.018	0.021	47.495	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.063	-0.018	47.517	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.954	0.971	47.709	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.031	-0.006	44.694	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.008	-0.003	45.630	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.048	-0.013	40.268	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.775	-0.883	41.229	0.066	0.066	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.005	-0.011	35.458	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.077	-0.033	36.562	0.011	0.011	0.000	0.000	0.000	0.000
197	A	198	HIS	0	-0.007	-0.001	37.296	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.040	0.045	39.457	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.055	-0.035	37.989	0.009	0.009	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.791	0.903	34.208	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.010	-0.031	31.644	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.090	0.040	34.297	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.002	-0.007	37.487	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.036	-0.013	37.469	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.045	0.018	35.181	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.806	-0.889	35.665	0.042	0.042	0.000	0.000	0.000	0.000
207	A	208	GLN	0	0.078	0.057	37.568	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.875	0.958	37.675	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.844	-0.944	41.139	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.058	-0.046	43.070	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.758	0.877	41.462	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.017	0.008	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.008	0.005	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.027	-0.027	49.411	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.851	0.917	49.462	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.909	0.974	52.995	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.080	-0.088	51.722	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.014	-0.001	55.772	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.912	-0.923	58.322	0.007	0.007	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.075	-0.050	61.104	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.895	0.959	60.854	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.864	0.933	61.667	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.004	-0.025	55.705	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.016	0.006	56.165	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.024	-0.019	50.801	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.029	-0.021	51.578	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.009	-0.001	47.504	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.037	0.022	48.139	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.084	0.050	42.109	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.024	-0.033	45.113	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.003	-0.004	47.767	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.035	0.017	47.021	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.040	-0.023	45.528	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.024	0.017	50.006	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.026	0.014	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.026	-0.006	49.450	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.004	-0.003	52.053	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.046	0.006	55.117	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.073	-0.023	52.827	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.008	-0.007	55.666	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.008	0.008	56.882	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.041	0.009	58.683	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.055	-0.029	60.665	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.048	0.018	62.217	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.002	0.021	55.780	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.010	0.015	58.719	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.016	-0.022	53.799	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.003	0.008	54.224	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.820	-0.928	49.250	0.049	0.049	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.004	0.003	50.067	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.042	-0.004	48.790	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.026	-0.003	50.906	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.844	-0.923	48.823	0.050	0.050	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.012	-0.008	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.011	-0.007	49.340	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.886	-0.937	52.590	0.037	0.037	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.003	0.003	46.829	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.040	-0.009	50.808	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.940	0.967	51.855	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.020	0.012	51.143	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.044	0.028	48.044	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.024	0.005	52.002	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.899	-0.954	55.342	0.024	0.024	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.061	-0.021	49.737	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.080	-0.069	51.069	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.865	0.941	54.843	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.019	0.016	54.952	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.856	-0.953	59.231	0.016	0.016	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.040	-0.002	58.871	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.028	0.010	61.842	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.881	0.961	62.254	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.023	-0.016	58.414	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.958	-0.963	59.825	0.023	0.023	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.006	-0.015	54.816	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.013	0.004	57.549	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.957	0.979	55.027	-0.039	-0.039	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.894	-0.950	55.667	0.036	0.036	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.910	-0.971	54.068	0.046	0.046	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.057	0.018	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.004	-0.001	50.131	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.899	0.943	55.125	-0.038	-0.038	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.051	0.032	57.832	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.013	0.006	54.295	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.920	0.958	56.026	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.008	0.019	60.986	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.019	-0.022	59.921	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.863	0.945	60.797	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.899	-0.956	63.732	0.026	0.026	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.849	0.933	65.741	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.002	0.007	67.293	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.917	-0.953	64.442	0.020	0.020	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.809	0.890	63.985	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	294	PHE	0	-0.012	-0.010	60.298	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.853	-0.917	61.515	0.013	0.013	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.017	-0.010	55.220	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.002	0.003	53.788	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.005	0.010	49.361	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.032	-0.029	49.482	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.870	-0.952	44.624	0.037	0.037	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.022	0.000	44.369	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.074	0.033	43.098	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	DLY	1	0.979	0.989	33.390	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	304	PHE	0	-0.050	-0.013	35.183	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	DVA	0	-0.006	0.007	41.165	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.868	-0.978	42.686	0.062	0.062	0.000	0.000	0.000	0.000
306	A	307	ASN	0	0.031	0.011	35.102	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	DLY	1	0.960	0.992	36.965	-0.114	-0.114	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.075	-0.073	33.877	0.011	0.011	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.013	-0.002	31.829	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.063	0.017	34.156	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.097	-0.026	36.867	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.128	0.080	39.039	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	DAL	0	-0.020	0.006	40.850	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	CYS	0	0.007	0.009	43.677	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.886	0.936	44.611	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.114	0.076	47.610	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.033	-0.007	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.921	0.976	48.032	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.877	-0.943	50.816	0.035	0.035	0.000	0.000	0.000	0.000
320	A	321	ILE	0	-0.028	-0.016	49.148	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.022	0.010	48.505	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.013	0.030	52.686	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.020	-0.016	55.615	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.020	0.009	54.367	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.031	0.019	54.794	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.007	-0.015	58.061	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.004	0.009	58.712	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.003	0.039	56.992	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	ASN	0	0.088	0.031	61.528	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.896	-0.958	62.927	0.009	0.009	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.059	-0.036	62.120	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.021	-0.003	60.611	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.043	-0.036	54.559	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.004	0.004	51.971	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.019	0.014	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.021	-0.038	47.951	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	PHE	0	0.052	-0.004	43.090	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.023	-0.055	41.244	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	CYS	0	0.034	0.023	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.012	0.009	36.057	0.005	0.005	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.033	0.019	33.619	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.084	-0.056	34.671	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.015	0.042	37.464	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.004	0.010	36.367	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	SER	0	0.049	0.009	38.530	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.829	-0.916	40.976	0.013	0.013	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.101	-0.037	40.730	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.039	0.002	42.693	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.014	0.006	44.445	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.924	0.961	45.105	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.018	0.021	44.922	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.012	0.014	47.877	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.000	0.002	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.914	-0.968	50.804	0.024	0.024	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.040	-0.035	52.692	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.027	-0.015	54.462	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.011	0.012	56.362	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.900	-0.962	56.335	0.025	0.025	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.092	-0.046	58.618	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.032	0.002	60.351	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.714	0.859	60.931	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.846	-0.898	59.344	0.012	0.012	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.033	-0.042	54.709	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLN	0	-0.011	-0.003	55.860	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.003	0.002	50.039	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.018	-0.016	52.412	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.845	-0.907	48.014	0.005	0.005	0.000	0.000	0.000	0.000
368	A	369	GLN	0	-0.010	-0.004	42.912	0.004	0.004	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.015	0.002	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.923	0.951	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	372	GLN	0	-0.005	0.004	32.060	0.003	0.003	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.047	0.031	37.429	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.052	0.021	35.723	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.769	-0.856	33.644	0.016	0.016	0.000	0.000	0.000	0.000
375	A	376	HIS	0	-0.091	-0.047	31.595	0.011	0.011	0.000	0.000	0.000	0.000
376	A	377	PRO	0	0.034	0.022	29.149	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.027	-0.024	29.153	0.007	0.007	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.005	0.022	23.216	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.032	0.001	27.379	0.005	0.005	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.052	-0.018	22.523	0.004	0.004	0.000	0.000	0.000	0.000
381	A	382	TYR	0	-0.021	-0.029	24.097	0.006	0.006	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.044	0.032	25.942	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.842	-0.916	25.940	0.034	0.034	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.017	-0.009	28.500	0.008	0.008	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.051	-0.016	29.089	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	TYR	0	-0.101	-0.091	31.904	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.056	-0.007	34.251	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.880	0.926	35.916	-0.038	-0.038	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.066	0.019	40.559	0.003	0.003	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.043	-0.008	44.161	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	ALA	0	0.058	0.045	47.546	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	CYS	0	-0.067	-0.045	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	ARG	1	0.915	0.937	53.585	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	395	VAL	0	0.014	0.019	57.264	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	MET	0	0.036	0.053	59.962	-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)