FMO DATABASE

FMODB ID: JLZ99

Calculation Name: 3KHY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NE95

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6250426.170867
FMO2-HF: Nuclear repulsion	6101097.835287
FMO2-HF: Total energy	-149328.33558
FMO2-MP2: Total energy	-149759.328611

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:1:MET)

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

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.
-5.452	-1.904	5.927	-4.112	-5.363	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	3	GLU	-1	-0.792	-0.918	3.134	-3.922	-1.571	0.046	-1.203	-1.194	-0.003
4	A	4	ILE	0	-0.028	-0.005	5.862	0.255	0.255	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.025	0.023	9.275	0.003	0.003	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	0.001	12.230	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.007	14.686	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.000	-0.014	18.442	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.020	0.031	21.929	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.059	0.030	24.613	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.026	0.005	28.168	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.007	0.011	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.016	-0.011	27.275	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.044	0.015	21.463	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.819	0.913	19.547	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.005	-0.004	16.774	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.021	-0.021	13.920	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.010	0.030	9.155	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.005	-0.008	8.377	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.055	0.039	1.936	-2.445	-1.897	3.635	-1.912	-2.271	0.003
21	A	21	PRO	0	-0.005	-0.015	4.581	0.188	0.287	-0.001	-0.004	-0.094	0.000
22	A	22	HIS	0	-0.036	-0.017	2.034	0.464	0.692	2.249	-0.960	-1.517	-0.001
23	A	23	THR	0	-0.008	-0.014	4.221	-0.277	-0.141	-0.001	-0.014	-0.121	0.000
24	A	24	SER	0	-0.015	-0.016	6.632	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.010	0.031	7.503	0.129	0.129	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.010	-0.012	8.267	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	-0.005	6.594	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.009	-0.003	10.856	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.066	-0.031	13.960	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.028	-0.003	16.776	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.071	-0.026	20.074	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.046	0.043	23.245	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.821	-0.918	25.466	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.036	-0.030	29.047	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.051	0.030	27.170	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.017	0.002	31.645	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.096	-0.051	34.678	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	LYS	1	1.030	1.011	35.561	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.012	0.001	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.081	0.004	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.833	0.904	29.002	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.009	22.812	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.068	-0.021	23.271	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.043	0.010	18.487	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.901	0.945	18.821	0.044	0.044	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.071	0.028	14.756	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.898	-0.930	15.641	0.049	0.049	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.001	0.005	17.359	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.897	0.949	20.087	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.044	0.019	20.590	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.056	-0.043	23.805	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.875	0.943	21.648	0.190	0.190	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.011	-0.015	26.912	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.006	-0.008	27.995	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.837	-0.927	31.379	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.103	-0.059	35.164	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	0.040	31.762	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.042	-0.070	31.625	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.016	-0.050	25.778	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.841	0.915	26.999	0.119	0.119	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.756	-0.843	26.558	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.029	-0.010	24.477	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.006	-0.010	20.329	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.808	-0.881	21.804	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.033	0.022	22.314	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.047	-0.018	17.400	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.900	0.939	17.936	0.257	0.257	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.872	-0.935	17.862	-0.272	-0.272	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.054	-0.020	15.046	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.003	-0.007	12.800	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	0.004	13.768	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.849	-0.919	15.211	-0.254	-0.254	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.096	-0.052	13.967	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.831	0.906	10.207	0.721	0.721	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.029	0.011	9.271	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.011	-0.014	9.384	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.856	-0.918	9.178	-0.886	-0.886	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.823	0.923	4.707	1.243	1.429	-0.001	-0.019	-0.166	0.000
79	A	79	ILE	0	-0.073	-0.026	6.709	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.022	0.008	7.426	0.108	0.108	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.015	-0.011	9.658	0.124	0.124	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.001	-0.004	11.848	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.037	0.017	14.540	0.042	0.042	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.047	-0.037	15.561	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.753	0.838	19.255	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.024	-0.011	21.312	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.028	-0.024	24.840	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.016	-0.016	27.515	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.029	28.703	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.037	-0.002	29.564	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.031	-0.024	32.153	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.023	-0.005	31.047	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.041	-0.016	26.467	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.042	0.016	27.886	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.922	0.958	22.718	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.006	-0.029	19.198	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.063	-0.027	21.090	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.060	0.035	17.155	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.021	0.005	20.357	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.030	0.010	22.362	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.053	0.022	25.336	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.794	-0.896	28.675	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.050	-0.037	24.332	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.051	0.011	25.896	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.970	-0.979	28.580	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.884	0.948	29.888	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.027	0.005	25.272	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.880	0.929	29.864	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.004	0.011	32.897	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.064	-0.023	31.487	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.023	0.000	32.278	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.008	-0.006	34.706	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.007	0.008	34.366	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.030	-0.019	31.954	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.035	0.022	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.040	-0.020	34.643	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.053	-0.023	29.444	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.052	0.002	29.131	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.004	0.012	29.616	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.065	0.039	28.886	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.005	0.005	25.352	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.013	0.015	25.278	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.881	-0.948	27.092	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.001	24.266	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.005	-0.004	22.207	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.887	0.942	23.482	0.046	0.046	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.030	0.005	24.734	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	0.006	19.720	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.038	-0.025	21.126	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.025	-0.010	23.207	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.016	0.002	20.950	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.025	-0.023	16.358	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.022	0.017	18.838	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.955	-0.973	16.446	-0.343	-0.343	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	-0.002	12.935	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.003	0.006	14.131	0.037	0.037	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.042	0.011	15.391	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.010	0.006	15.813	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.019	0.008	18.135	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.021	0.004	17.350	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.045	0.013	20.743	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.816	-0.876	24.295	0.037	0.037	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.055	0.023	25.864	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.025	0.008	24.622	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.007	-0.010	24.764	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.030	0.008	26.565	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.047	-0.027	29.639	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.042	-0.037	29.650	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.065	-0.009	32.249	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.032	0.032	35.200	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.054	-0.018	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.052	-0.025	41.068	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.031	-0.004	38.545	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.022	-0.011	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.778	-0.859	39.195	0.021	0.021	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.002	0.003	40.701	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.008	44.882	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.035	-0.010	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.020	-0.004	49.397	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.064	0.029	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.753	-0.870	47.375	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	-0.004	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.022	0.014	43.204	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.060	-0.031	42.460	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.795	0.912	42.917	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.054	-0.047	43.215	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.045	-0.001	38.847	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.033	0.018	39.617	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.850	0.921	37.575	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.817	0.913	36.257	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.048	-0.050	32.830	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.035	0.012	31.977	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.008	-0.015	29.395	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.017	0.027	26.032	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.022	0.023	25.521	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.003	-0.023	19.610	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.017	-0.024	21.051	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.039	-0.021	22.960	0.015	0.015	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.878	0.963	18.388	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.045	0.013	15.486	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.000	-0.008	20.151	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.014	-0.021	22.899	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.820	-0.907	17.960	0.215	0.215	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.022	-0.017	17.189	0.023	0.023	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.031	0.010	20.989	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.035	-0.024	23.163	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.791	0.897	16.289	-0.246	-0.246	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.036	-0.006	22.053	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.045	-0.013	24.762	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.044	-0.028	27.401	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.012	0.012	26.797	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	0.008	26.951	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.943	0.969	21.870	-0.175	-0.175	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.006	26.555	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.008	-0.008	28.319	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	-0.003	28.201	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.034	0.023	31.672	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.006	0.015	26.821	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.022	-0.010	30.001	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.028	0.023	25.137	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.003	-0.015	29.405	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.058	0.007	29.891	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	-0.012	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.025	-0.022	31.181	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	CYS	0	-0.100	-0.035	31.211	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.053	0.005	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.012	-0.007	31.623	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.038	0.019	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.005	0.027	32.011	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.023	-0.014	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.070	0.022	31.087	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.824	-0.918	29.820	0.107	0.107	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.039	-0.018	26.516	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.814	0.905	26.535	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.016	0.002	29.174	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.015	0.020	30.772	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.747	-0.870	34.299	0.036	0.036	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.022	-0.015	32.173	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.030	0.028	34.728	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.113	-0.018	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.105	0.044	35.581	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.040	0.031	36.223	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.026	0.010	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.062	-0.006	31.660	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.039	0.000	34.163	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.775	-0.882	37.788	0.022	0.022	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.037	-0.006	37.382	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.049	-0.029	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.009	0.024	38.444	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.008	0.020	35.187	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.034	0.020	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.033	-0.032	37.213	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.856	0.939	32.332	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.039	0.007	39.673	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.011	0.016	39.751	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.073	-0.031	40.692	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.030	-0.013	43.346	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.798	-0.871	46.804	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.027	0.004	48.614	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.000	-0.028	49.980	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.047	-0.020	48.644	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.031	-0.023	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.055	0.036	52.108	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.005	0.008	55.703	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.026	-0.008	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.033	-0.029	54.913	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.900	-0.942	56.238	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.100	-0.056	59.005	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.070	-0.026	55.797	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.007	0.019	57.932	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.063	-0.023	50.476	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.012	-0.039	50.612	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.064	0.011	47.472	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.009	0.015	45.201	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.808	-0.859	45.908	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.026	0.027	47.299	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.002	-0.022	42.207	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.023	-0.012	42.445	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.021	0.020	42.993	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.032	0.022	43.309	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.051	-0.057	38.375	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.917	0.966	36.221	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.040	-0.015	41.022	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.057	0.029	42.666	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.029	-0.006	41.048	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.045	-0.031	37.841	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.009	0.009	40.841	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.021	0.019	42.759	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.069	-0.020	44.326	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.081	-0.045	44.099	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.060	0.042	45.796	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	1	0.806	0.875	41.287	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.033	0.019	35.781	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.824	-0.913	34.752	0.022	0.022	0.000	0.000	0.000	0.000
275	A	275	MET	0	0.046	0.021	35.493	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.915	0.977	29.117	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.808	-0.887	36.959	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.001	0.005	39.958	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.003	-0.019	38.810	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.029	-0.017	38.395	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.004	0.006	42.445	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.011	0.010	44.319	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.056	-0.025	43.997	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.928	0.960	45.187	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.018	0.008	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.859	-0.908	48.099	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.035	-0.007	49.240	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.067	0.039	49.312	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.011	-0.007	44.943	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.834	0.909	45.121	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.022	0.021	46.506	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.023	0.009	43.461	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.011	-0.010	41.222	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.813	-0.864	42.876	0.031	0.031	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.002	-0.008	44.768	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.004	-0.015	35.361	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.010	-0.028	40.283	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.042	0.006	41.349	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.823	0.925	41.257	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.022	0.009	36.563	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.012	0.012	39.318	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.962	0.970	41.645	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.013	0.017	38.316	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.011	0.013	36.861	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.005	-0.013	39.231	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.087	-0.046	41.188	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.013	-0.031	35.183	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.006	0.000	39.318	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.020	0.001	41.037	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.080	-0.056	37.579	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.061	-0.033	33.944	0.004	0.004	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.008	0.015	39.009	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.869	0.909	34.275	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.025	0.014	34.808	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.795	-0.883	31.334	0.098	0.098	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.015	-0.010	30.708	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.007	0.019	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.001	-0.014	26.836	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.002	0.002	29.898	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.023	-0.008	24.591	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.089	0.049	25.543	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.013	-0.009	26.672	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.041	-0.017	27.871	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.042	0.027	30.247	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.802	-0.902	24.222	0.079	0.079	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.056	-0.035	26.952	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.008	0.016	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.054	0.033	34.162	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.010	-0.012	35.613	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.012	0.003	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.774	0.874	30.475	-0.068	-0.068	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.908	0.942	36.739	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.052	-0.019	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.053	0.017	36.792	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.006	-0.001	36.978	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.040	-0.017	40.763	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.756	0.858	43.631	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.015	-0.005	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.035	0.026	43.767	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.033	-0.026	45.816	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.010	0.007	43.615	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.021	0.024	43.758	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.021	-0.009	37.451	0.004	0.004	0.000	0.000	0.000	0.000
344	A	344	MET	0	0.052	0.012	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.003	0.017	36.871	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.825	-0.906	37.177	0.066	0.066	0.000	0.000	0.000	0.000
347	A	347	HIS	0	0.034	-0.001	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.030	0.038	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.933	0.969	33.496	-0.080	-0.080	0.000	0.000	0.000	0.000
350	A	350	ASN	0	-0.002	-0.017	33.085	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.112	-0.066	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASN	0	-0.008	-0.007	31.168	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.034	-0.019	28.600	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.825	-0.903	28.201	0.100	0.100	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.002	-0.005	25.186	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.014	0.001	27.612	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ILE	0	0.006	-0.003	31.214	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	ASN	0	0.018	0.025	34.250	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.033	-0.031	37.054	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.932	0.944	39.747	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.022	-0.008	41.541	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.013	-0.015	39.068	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	363	HIS	0	0.030	0.030	37.740	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.029	-0.010	33.056	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.021	-0.013	33.892	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	MET	0	0.001	0.011	26.767	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.041	-0.003	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	368	ILE	0	0.002	0.001	22.293	0.010	0.010	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.008	0.021	21.122	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	370	THR	0	-0.019	-0.031	20.675	0.017	0.017	0.000	0.000	0.000	0.000
371	A	371	ASN	0	0.009	-0.008	14.334	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.763	-0.849	16.651	0.045	0.045	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.779	-0.884	14.941	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.016	0.022	10.476	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.032	0.005	12.782	0.022	0.022	0.000	0.000	0.000	0.000
376	A	376	ILE	0	0.013	0.007	14.946	0.014	0.014	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.011	0.017	9.736	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	GLN	0	-0.010	-0.012	10.648	0.011	0.011	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.838	-0.899	11.865	0.167	0.167	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.023	-0.029	12.215	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	381	GLN	0	0.016	-0.010	7.169	0.139	0.139	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.058	-0.023	10.745	0.082	0.082	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.065	-0.022	13.847	-0.017	-0.017	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.024	0.007	9.869	-0.017	-0.017	0.000	0.000	0.000	0.000

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