FMO DATABASE

FMODB ID: MV6YZ

Calculation Name: 4LDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ALN7

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6262914.464423
FMO2-HF: Nuclear repulsion	6114464.584649
FMO2-HF: Total energy	-148449.879773
FMO2-MP2: Total energy	-148882.374886

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:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-11.795	-5.595	9.377	-7.66	-7.915	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.009

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	1	MET	0	-0.018	-0.003	3.754	0.663	2.842	0.000	-1.103	-1.077	0.003
4	A	2	ARG	1	0.807	0.895	3.390	-2.057	-1.012	0.038	-0.415	-0.667	-0.003
5	A	3	VAL	0	0.002	-0.006	5.501	0.411	0.411	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.007	0.007	8.318	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.016	0.002	10.844	0.054	0.054	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.008	-0.015	14.397	0.010	0.010	0.000	0.000	0.000	0.000
9	A	7	PRO	0	-0.015	-0.006	17.465	0.013	0.013	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.051	0.025	20.306	0.006	0.006	0.000	0.000	0.000	0.000
11	A	9	PRO	0	0.000	0.004	23.595	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.025	0.002	24.668	0.014	0.014	0.000	0.000	0.000	0.000
13	A	11	SER	0	0.012	-0.014	25.044	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.037	-0.002	24.702	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	13	HIS	0	-0.016	-0.021	23.637	0.009	0.009	0.000	0.000	0.000	0.000
16	A	14	PHE	0	0.047	0.014	17.108	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.018	-0.030	20.044	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	16	ASN	0	0.012	0.009	21.100	0.006	0.006	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.027	0.008	16.879	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.035	0.002	16.198	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.044	0.027	15.396	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.029	0.018	13.504	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.001	0.012	11.638	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.035	-0.053	10.544	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.031	-0.004	11.285	0.029	0.029	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.015	0.003	7.778	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	25	ARG	1	0.922	0.970	5.793	-0.526	-0.526	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.050	-0.032	7.174	0.246	0.246	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.012	0.007	7.580	0.147	0.147	0.000	0.000	0.000	0.000
30	A	28	GLY	0	-0.043	-0.018	3.808	-0.326	-0.136	0.002	-0.094	-0.097	0.000
31	A	29	HIS	0	-0.018	-0.003	2.185	-3.144	-2.333	6.993	-4.137	-3.667	-0.033
32	A	30	GLU	-1	-0.849	-0.913	2.074	-6.370	-4.408	2.344	-1.898	-2.407	-0.009
33	A	31	VAL	0	-0.011	-0.011	4.189	0.305	0.318	0.000	-0.013	0.000	0.000
34	A	32	ARG	1	0.784	0.891	5.985	1.385	1.385	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.012	-0.010	10.580	0.012	0.012	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.025	0.035	14.344	0.034	0.034	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.040	-0.023	16.737	0.010	0.010	0.000	0.000	0.000	0.000
38	A	36	CYS	0	0.047	0.048	20.082	0.003	0.003	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.038	0.005	22.780	0.001	0.001	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.024	0.013	23.824	0.003	0.003	0.000	0.000	0.000	0.000
41	A	39	MET	0	-0.042	-0.029	23.820	0.010	0.010	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.047	0.036	19.566	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.008	-0.021	20.388	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	42	MET	0	-0.012	0.012	22.298	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.008	0.005	16.252	0.000	0.000	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.029	-0.015	16.936	0.009	0.009	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.011	0.002	18.371	0.022	0.022	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.041	-0.014	17.993	0.012	0.012	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.000	0.005	15.880	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.021	0.003	12.141	0.003	0.003	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.013	-0.016	9.736	0.005	0.005	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.012	-0.009	12.978	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.048	-0.027	12.729	0.006	0.006	0.000	0.000	0.000	0.000
54	A	52	PRO	0	-0.046	-0.014	15.744	0.000	0.000	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.029	0.011	18.123	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.018	-0.003	20.788	0.005	0.005	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.891	-0.935	24.430	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.962	-0.995	27.157	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.014	-0.003	27.370	0.000	0.000	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.833	-0.885	29.293	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.017	-0.027	28.102	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.062	-0.027	31.400	0.001	0.001	0.000	0.000	0.000	0.000
63	A	61	SER	0	-0.070	-0.049	33.951	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.032	0.000	32.694	0.002	0.002	0.000	0.000	0.000	0.000
65	A	99	ASP	-1	-0.923	-0.976	35.387	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	100	ALA	0	0.052	0.021	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	101	VAL	0	0.001	-0.014	33.488	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.793	-0.890	30.810	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	103	GLN	0	0.022	0.017	29.307	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	104	LEU	0	-0.028	-0.004	28.569	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	105	HIS	0	-0.040	-0.017	27.706	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.026	-0.024	22.608	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	107	VAL	0	0.005	-0.003	24.740	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	108	ASP	-1	-0.809	-0.916	26.877	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	109	ASP	-1	-0.820	-0.937	27.244	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	110	ARG	1	0.817	0.920	26.566	0.059	0.059	0.000	0.000	0.000	0.000
77	A	111	SER	0	0.017	0.014	23.937	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	112	LEU	0	0.007	0.005	22.298	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	113	ASP	-1	-0.840	-0.903	21.966	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	114	ASP	-1	-0.830	-0.904	21.353	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.038	-0.021	16.437	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.003	0.007	17.167	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.027	0.028	17.822	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	118	PHE	0	0.008	-0.012	10.536	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	119	ALA	0	-0.005	-0.013	13.180	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.823	-0.898	13.304	-0.161	-0.161	0.000	0.000	0.000	0.000
87	A	121	LYS	1	0.673	0.836	13.559	0.166	0.166	0.000	0.000	0.000	0.000
88	A	122	TRP	0	-0.055	-0.046	5.394	0.095	0.095	0.000	0.000	0.000	0.000
89	A	123	GLN	0	-0.002	0.002	8.663	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.031	-0.004	8.290	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	125	ASP	-1	-0.774	-0.873	7.035	-0.391	-0.391	0.000	0.000	0.000	0.000
92	A	126	LEU	0	-0.017	-0.011	9.893	0.058	0.058	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.010	-0.012	11.325	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	128	VAL	0	-0.026	-0.002	12.794	0.038	0.038	0.000	0.000	0.000	0.000
95	A	129	TRP	0	-0.012	-0.021	15.325	0.008	0.008	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.773	-0.862	18.724	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	131	ALA	0	0.009	-0.029	21.545	0.005	0.005	0.000	0.000	0.000	0.000
98	A	132	MET	0	-0.064	-0.015	24.624	0.011	0.011	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.011	0.009	21.737	0.008	0.008	0.000	0.000	0.000	0.000
100	A	134	CYS	0	-0.028	-0.022	24.403	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	135	SER	0	0.018	-0.002	20.734	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	136	GLY	0	0.058	0.030	18.472	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.015	0.020	18.733	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	138	VAL	0	-0.019	-0.010	20.881	0.001	0.001	0.000	0.000	0.000	0.000
105	A	139	VAL	0	0.039	0.005	16.445	0.003	0.003	0.000	0.000	0.000	0.000
106	A	140	ALA	0	-0.014	0.000	16.568	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	141	ARG	1	0.807	0.911	17.570	0.156	0.156	0.000	0.000	0.000	0.000
108	A	142	ALA	0	-0.032	-0.025	20.204	0.010	0.010	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.044	-0.016	14.337	0.007	0.007	0.000	0.000	0.000	0.000
110	A	144	GLY	0	-0.041	-0.003	16.593	0.003	0.003	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.040	-0.003	13.380	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	146	ARG	1	0.907	0.955	13.880	0.330	0.330	0.000	0.000	0.000	0.000
113	A	147	HIS	0	-0.014	-0.003	14.760	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.032	-0.013	16.150	0.023	0.023	0.000	0.000	0.000	0.000
115	A	149	ARG	1	0.814	0.897	17.966	0.146	0.146	0.000	0.000	0.000	0.000
116	A	150	MET	0	-0.056	-0.025	17.136	0.000	0.000	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.040	-0.005	20.985	0.011	0.011	0.000	0.000	0.000	0.000
118	A	152	VAL	0	-0.002	-0.011	23.685	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	153	ALA	0	0.005	-0.001	25.849	0.009	0.009	0.000	0.000	0.000	0.000
120	A	154	LEU	0	0.030	0.008	28.769	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	155	ASP	-1	-0.713	-0.795	28.520	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	156	VAL	0	-0.001	-0.016	30.435	0.004	0.004	0.000	0.000	0.000	0.000
123	A	157	SER	0	-0.009	-0.002	29.833	0.006	0.006	0.000	0.000	0.000	0.000
124	A	158	GLY	0	0.081	0.044	30.558	0.003	0.003	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.024	-0.002	31.168	0.005	0.005	0.000	0.000	0.000	0.000
126	A	160	LEU	0	-0.016	-0.021	34.654	0.004	0.004	0.000	0.000	0.000	0.000
127	A	161	ARG	1	0.706	0.798	31.656	0.101	0.101	0.000	0.000	0.000	0.000
128	A	162	SER	0	0.065	0.021	34.535	0.000	0.000	0.000	0.000	0.000	0.000
129	A	163	GLY	0	0.008	0.022	35.741	0.003	0.003	0.000	0.000	0.000	0.000
130	A	164	PHE	0	-0.079	-0.039	36.427	0.004	0.004	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.021	0.006	33.157	0.003	0.003	0.000	0.000	0.000	0.000
132	A	166	GLU	-1	-0.935	-0.953	37.890	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	167	TYR	0	-0.047	-0.033	40.623	0.004	0.004	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.062	-0.044	37.843	0.001	0.001	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.797	-0.871	40.233	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	170	SER	0	-0.070	-0.032	42.169	0.003	0.003	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.875	0.951	44.760	0.057	0.057	0.000	0.000	0.000	0.000
138	A	172	PRO	0	0.034	0.008	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	173	PRO	0	0.050	0.029	44.372	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.894	-0.957	44.429	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	175	GLN	0	-0.072	-0.055	46.608	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.739	0.897	40.820	0.063	0.063	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.029	-0.030	40.964	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.718	-0.854	35.213	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	179	PRO	0	-0.031	-0.013	37.133	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	180	LEU	0	0.040	0.036	31.255	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	GLY	0	0.048	0.029	32.668	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	182	THR	0	-0.092	-0.060	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	183	TRP	0	-0.033	-0.007	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.034	0.003	27.880	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	185	GLY	0	-0.004	0.000	29.211	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	186	ALA	0	-0.037	-0.010	30.724	0.000	0.000	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.795	0.887	27.534	0.092	0.092	0.000	0.000	0.000	0.000
154	A	188	LEU	0	-0.010	-0.007	24.305	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	189	ALA	0	-0.001	0.008	26.813	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	LYS	1	0.721	0.866	26.891	0.095	0.095	0.000	0.000	0.000	0.000
157	A	191	PHE	0	-0.001	-0.013	23.317	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	GLY	0	-0.038	-0.013	24.632	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	193	ALA	0	-0.019	0.000	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.013	-0.026	26.131	0.004	0.004	0.000	0.000	0.000	0.000
161	A	195	PHE	0	0.034	-0.001	26.940	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	196	ASP	-1	-0.809	-0.900	26.325	-0.134	-0.134	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.689	-0.818	28.018	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	198	GLU	-1	-0.815	-0.892	22.999	-0.194	-0.194	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.082	-0.040	23.499	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	200	VAL	0	-0.053	-0.025	25.251	0.000	0.000	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.020	-0.031	26.133	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	202	GLY	0	0.005	0.015	22.018	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	203	GLN	0	-0.062	-0.049	18.364	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.039	0.025	19.458	0.003	0.003	0.000	0.000	0.000	0.000
171	A	205	THR	0	-0.005	0.007	21.019	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	206	ILE	0	-0.004	-0.002	16.531	0.007	0.007	0.000	0.000	0.000	0.000
173	A	207	ASP	-1	-0.765	-0.895	21.081	-0.120	-0.120	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.037	-0.014	22.710	0.002	0.002	0.000	0.000	0.000	0.000
175	A	209	ILE	0	-0.027	0.003	24.440	0.012	0.012	0.000	0.000	0.000	0.000
176	A	210	PRO	0	0.044	0.017	28.140	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	211	SER	0	-0.005	-0.021	28.813	0.002	0.002	0.000	0.000	0.000	0.000
178	A	212	TRP	0	0.003	0.012	30.779	0.000	0.000	0.000	0.000	0.000	0.000
179	A	213	MET	0	-0.041	-0.019	32.773	0.004	0.004	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.804	0.892	26.834	0.124	0.124	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.027	-0.020	32.545	0.005	0.005	0.000	0.000	0.000	0.000
182	A	216	PRO	0	-0.027	-0.016	33.316	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	217	VAL	0	0.002	-0.013	31.358	0.004	0.004	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.946	-0.962	31.902	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	219	LEU	0	0.010	0.004	27.101	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.908	-0.942	22.610	-0.191	-0.191	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.073	-0.066	23.871	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	222	ILE	0	-0.037	-0.021	18.660	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.004	-0.021	22.417	0.000	0.000	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.035	0.000	18.585	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.893	0.963	22.179	0.109	0.109	0.000	0.000	0.000	0.000
192	A	226	PHE	0	0.044	0.014	22.234	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	227	VAL	0	-0.011	-0.012	20.539	0.010	0.010	0.000	0.000	0.000	0.000
194	A	228	PRO	0	-0.005	0.000	22.397	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	229	TYR	0	0.041	0.024	21.270	0.001	0.001	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.049	-0.047	23.382	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.041	0.032	24.339	0.004	0.004	0.000	0.000	0.000	0.000
198	A	232	PRO	0	-0.037	-0.037	24.849	0.004	0.004	0.000	0.000	0.000	0.000
199	A	233	ALA	0	0.053	0.039	25.929	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	VAL	0	-0.028	-0.014	27.548	0.008	0.008	0.000	0.000	0.000	0.000
201	A	235	LEU	0	0.048	0.028	30.265	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	236	PRO	0	-0.002	0.011	32.562	0.005	0.005	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.769	-0.906	36.037	0.020	0.020	0.000	0.000	0.000	0.000
204	A	238	TRP	0	-0.005	-0.005	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.079	-0.028	34.681	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.788	0.872	34.728	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.933	-0.935	37.953	0.010	0.010	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.889	0.947	38.309	0.009	0.009	0.000	0.000	0.000	0.000
209	A	243	PRO	0	0.000	0.002	41.533	0.001	0.001	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.024	-0.024	44.453	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.778	0.878	47.338	0.007	0.007	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.048	0.028	46.058	0.000	0.000	0.000	0.000	0.000	0.000
213	A	247	ARG	1	0.926	0.963	39.761	0.009	0.009	0.000	0.000	0.000	0.000
214	A	248	VAL	0	0.007	0.002	42.868	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	249	CYS	0	-0.007	0.013	36.859	0.001	0.001	0.000	0.000	0.000	0.000
216	A	250	ILE	0	0.007	0.004	40.609	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	251	THR	0	-0.020	-0.028	35.769	0.000	0.000	0.000	0.000	0.000	0.000
218	A	252	ARG	1	0.894	0.925	36.748	0.029	0.029	0.000	0.000	0.000	0.000
219	A	253	GLY	0	0.031	0.023	32.642	0.001	0.001	0.000	0.000	0.000	0.000
220	A	254	LEU	0	0.015	0.002	28.522	0.001	0.001	0.000	0.000	0.000	0.000
221	A	255	THR	0	0.005	-0.032	29.204	0.003	0.003	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.803	0.900	31.737	0.055	0.055	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.810	0.913	34.896	0.031	0.031	0.000	0.000	0.000	0.000
224	A	258	ARG	1	0.899	0.966	29.329	0.054	0.054	0.000	0.000	0.000	0.000
225	A	259	LEU	0	0.026	-0.002	36.054	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	260	SER	0	0.009	0.041	38.372	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.030	-0.026	50.193	0.000	0.000	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.799	-0.922	48.260	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	274	GLN	0	0.013	0.032	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	275	ALA	0	0.013	-0.015	48.333	0.000	0.000	0.000	0.000	0.000	0.000
231	A	276	MET	0	-0.023	0.000	47.188	0.000	0.000	0.000	0.000	0.000	0.000
232	A	277	VAL	0	0.048	0.013	43.743	0.000	0.000	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.779	-0.860	46.844	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	279	ARG	1	0.885	0.945	50.096	0.025	0.025	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.015	-0.002	44.426	0.001	0.001	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.011	-0.002	46.065	0.001	0.001	0.000	0.000	0.000	0.000
237	A	282	ARG	1	0.792	0.886	48.654	0.015	0.015	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.028	0.000	51.756	0.001	0.001	0.000	0.000	0.000	0.000
239	A	284	ALA	0	-0.026	-0.019	47.964	0.000	0.000	0.000	0.000	0.000	0.000
240	A	285	ALA	0	-0.022	-0.009	49.930	0.001	0.001	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.776	0.872	51.764	0.016	0.016	0.000	0.000	0.000	0.000
242	A	287	LEU	0	0.040	0.029	51.291	0.000	0.000	0.000	0.000	0.000	0.000
243	A	288	ASP	-1	-0.819	-0.883	52.864	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	289	VAL	0	-0.026	-0.023	47.857	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.834	-0.896	44.645	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	291	VAL	0	0.036	0.013	45.309	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	292	ILE	0	-0.037	-0.015	39.769	0.002	0.002	0.000	0.000	0.000	0.000
248	A	293	ALA	0	0.043	0.010	41.679	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.031	-0.006	36.544	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	LEU	0	-0.024	-0.020	39.760	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	296	SER	0	-0.033	-0.035	40.678	0.000	0.000	0.000	0.000	0.000	0.000
252	A	297	ASP	-1	-0.949	-0.976	41.614	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	298	ASP	-1	-0.881	-0.917	44.420	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	299	GLU	-1	-0.955	-0.949	47.167	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	300	VAL	0	0.082	0.043	49.800	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	301	ARG	1	0.781	0.876	52.130	0.018	0.018	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.838	-0.936	54.701	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	303	MET	0	-0.097	-0.059	57.417	0.001	0.001	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.047	0.016	56.615	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-0.980	-0.980	54.272	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.043	-0.011	48.854	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	307	PRO	0	0.025	0.008	51.830	0.001	0.001	0.000	0.000	0.000	0.000
263	A	308	SER	0	0.025	0.011	52.152	0.000	0.000	0.000	0.000	0.000	0.000
264	A	309	ASN	0	-0.075	-0.047	50.937	0.001	0.001	0.000	0.000	0.000	0.000
265	A	310	VAL	0	0.007	0.006	46.938	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	311	ARG	1	0.809	0.893	43.951	0.008	0.008	0.000	0.000	0.000	0.000
267	A	312	VAL	0	0.021	0.016	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	313	HIS	0	-0.019	-0.007	38.819	0.003	0.003	0.000	0.000	0.000	0.000
269	A	314	GLU	-1	-0.714	-0.824	37.330	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	315	TYR	0	-0.109	-0.080	33.039	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	316	VAL	0	-0.006	-0.012	34.181	0.004	0.004	0.000	0.000	0.000	0.000
272	A	317	PRO	0	-0.013	0.016	30.553	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.007	-0.001	30.601	0.001	0.001	0.000	0.000	0.000	0.000
274	A	319	ASN	0	0.024	-0.005	28.020	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	320	GLU	-1	-0.795	-0.899	27.928	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	321	LEU	0	-0.029	-0.017	31.804	0.002	0.002	0.000	0.000	0.000	0.000
277	A	322	LEU	0	0.008	-0.011	32.768	0.001	0.001	0.000	0.000	0.000	0.000
278	A	323	GLU	-1	-0.872	-0.907	30.557	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.136	-0.081	34.829	0.003	0.003	0.000	0.000	0.000	0.000
280	A	325	CYS	0	-0.094	-0.037	37.915	0.002	0.002	0.000	0.000	0.000	0.000
281	A	326	SER	0	-0.022	-0.011	39.707	0.000	0.000	0.000	0.000	0.000	0.000
282	A	327	VAL	0	0.014	0.001	41.571	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	328	ILE	0	-0.032	0.004	35.894	0.001	0.001	0.000	0.000	0.000	0.000
284	A	329	ILE	0	0.024	0.009	40.044	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	330	HIS	0	0.001	-0.016	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	331	HIS	0	0.060	0.017	38.280	0.002	0.002	0.000	0.000	0.000	0.000
287	A	332	GLY	0	0.074	0.044	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	333	SER	0	0.024	0.017	32.084	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	334	THR	0	0.046	0.013	28.416	0.005	0.005	0.000	0.000	0.000	0.000
290	A	335	THR	0	0.048	0.032	26.385	0.003	0.003	0.000	0.000	0.000	0.000
291	A	336	THR	0	0.000	0.029	29.050	0.002	0.002	0.000	0.000	0.000	0.000
292	A	337	GLN	0	0.009	0.010	32.307	0.005	0.005	0.000	0.000	0.000	0.000
293	A	338	GLU	-1	-0.810	-0.893	28.084	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	339	THR	0	-0.003	-0.031	28.912	0.001	0.001	0.000	0.000	0.000	0.000
295	A	340	ALA	0	0.006	0.001	30.087	0.004	0.004	0.000	0.000	0.000	0.000
296	A	341	THR	0	-0.028	-0.031	31.830	0.004	0.004	0.000	0.000	0.000	0.000
297	A	342	VAL	0	-0.018	-0.003	27.224	0.001	0.001	0.000	0.000	0.000	0.000
298	A	343	ASN	0	-0.071	-0.041	30.134	0.005	0.005	0.000	0.000	0.000	0.000
299	A	344	GLY	0	-0.027	0.005	32.814	0.004	0.004	0.000	0.000	0.000	0.000
300	A	345	VAL	0	-0.049	-0.016	35.695	0.004	0.004	0.000	0.000	0.000	0.000
301	A	346	PRO	0	0.003	-0.003	37.858	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	347	GLN	0	0.022	0.006	35.151	0.000	0.000	0.000	0.000	0.000	0.000
303	A	348	LEU	0	0.004	0.006	40.600	0.000	0.000	0.000	0.000	0.000	0.000
304	A	349	ILE	0	-0.032	-0.025	38.115	0.000	0.000	0.000	0.000	0.000	0.000
305	A	350	LEU	0	0.035	0.027	41.906	0.001	0.001	0.000	0.000	0.000	0.000
306	A	351	PRO	0	-0.005	-0.025	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	352	GLY	0	-0.065	-0.031	40.075	0.000	0.000	0.000	0.000	0.000	0.000
308	A	353	THR	0	-0.051	-0.041	39.392	0.001	0.001	0.000	0.000	0.000	0.000
309	A	354	PHE	0	0.014	0.013	35.439	0.001	0.001	0.000	0.000	0.000	0.000
310	A	355	TRP	0	0.017	-0.005	29.059	0.000	0.000	0.000	0.000	0.000	0.000
311	A	356	ASP	-1	-0.751	-0.878	33.114	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	357	GLU	-1	-0.763	-0.861	35.728	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.032	0.015	37.391	0.001	0.001	0.000	0.000	0.000	0.000
314	A	359	ARG	1	0.948	1.002	37.750	0.066	0.066	0.000	0.000	0.000	0.000
315	A	360	ARG	1	0.791	0.875	32.481	0.073	0.073	0.000	0.000	0.000	0.000
316	A	361	ALA	0	0.006	0.002	36.835	0.001	0.001	0.000	0.000	0.000	0.000
317	A	362	GLU	-1	-0.912	-0.977	39.686	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.025	-0.003	36.376	0.000	0.000	0.000	0.000	0.000	0.000
319	A	364	LEU	0	-0.004	-0.001	36.413	0.001	0.001	0.000	0.000	0.000	0.000
320	A	365	ALA	0	-0.019	-0.013	39.305	0.002	0.002	0.000	0.000	0.000	0.000
321	A	366	ASP	-1	-0.874	-0.930	42.137	-0.046	-0.046	0.000	0.000	0.000	0.000
322	A	367	ARG	1	0.719	0.829	36.402	0.058	0.058	0.000	0.000	0.000	0.000
323	A	368	GLY	0	-0.011	-0.013	42.136	0.001	0.001	0.000	0.000	0.000	0.000
324	A	369	ALA	0	-0.017	-0.003	39.290	0.002	0.002	0.000	0.000	0.000	0.000
325	A	370	GLY	0	0.015	-0.011	41.108	0.000	0.000	0.000	0.000	0.000	0.000
326	A	371	LEU	0	-0.056	-0.004	42.524	0.001	0.001	0.000	0.000	0.000	0.000
327	A	372	VAL	0	0.032	0.019	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	373	LEU	0	-0.012	-0.006	45.508	0.002	0.002	0.000	0.000	0.000	0.000
329	A	374	ASP	-1	-0.738	-0.867	46.557	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	375	PRO	0	-0.044	-0.018	44.661	0.002	0.002	0.000	0.000	0.000	0.000
331	A	376	ALA	0	-0.013	-0.006	47.459	0.001	0.001	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.105	-0.086	50.555	0.002	0.002	0.000	0.000	0.000	0.000
333	A	378	PHE	0	-0.055	0.000	48.656	0.001	0.001	0.000	0.000	0.000	0.000
334	A	379	THR	0	-0.027	-0.032	52.351	0.001	0.001	0.000	0.000	0.000	0.000
335	A	380	GLU	-1	-0.777	-0.881	53.316	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	381	ASP	-1	-0.839	-0.890	53.837	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.777	-0.882	52.382	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	383	VAL	0	-0.059	-0.030	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	384	ARG	1	0.824	0.888	50.431	0.018	0.018	0.000	0.000	0.000	0.000
340	A	385	GLY	0	-0.035	-0.019	52.467	0.000	0.000	0.000	0.000	0.000	0.000
341	A	386	GLN	0	0.042	0.010	48.573	0.001	0.001	0.000	0.000	0.000	0.000
342	A	387	LEU	0	0.006	0.013	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	ALA	0	0.017	0.009	48.837	0.000	0.000	0.000	0.000	0.000	0.000
344	A	389	ARG	0	0.058	0.077	50.227	0.001	0.001	0.000	0.000	0.000	0.000
345	A	390	LEU	0	-0.059	-0.033	43.958	0.000	0.000	0.000	0.000	0.000	0.000
346	A	391	LEU	0	-0.048	-0.029	46.318	0.000	0.000	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.946	-0.956	48.152	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	393	GLH	0	-0.125	-0.111	49.909	0.000	0.000	0.000	0.000	0.000	0.000
349	A	394	PRO	0	0.026	-0.003	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	395	SER	0	-0.014	-0.005	46.192	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	396	PHE	0	0.065	0.048	44.307	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	397	ALA	0	0.055	0.018	41.828	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	398	ALA	0	-0.052	-0.016	41.011	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	399	ASN	0	-0.045	-0.039	41.122	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	400	ALA	0	0.021	0.013	38.131	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	401	ALA	0	-0.027	-0.021	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.068	-0.030	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	403	ILE	0	0.031	0.020	33.800	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.859	0.930	31.728	0.038	0.038	0.000	0.000	0.000	0.000
360	A	405	ARG	1	0.968	0.976	31.403	0.037	0.037	0.000	0.000	0.000	0.000
361	A	406	GLU	-1	-0.781	-0.860	31.547	-0.067	-0.067	0.000	0.000	0.000	0.000
362	A	407	ILE	0	-0.008	0.002	27.331	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	408	GLU	-1	-0.913	-0.950	27.247	-0.058	-0.058	0.000	0.000	0.000	0.000
364	A	409	GLU	-1	-0.967	-0.973	26.958	-0.067	-0.067	0.000	0.000	0.000	0.000
365	A	410	SER	0	-0.085	-0.034	25.588	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	411	PRO	0	-0.016	-0.013	20.935	0.004	0.004	0.000	0.000	0.000	0.000
367	A	412	SER	0	-0.006	-0.032	19.351	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.061	0.002	16.274	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	414	HIS	0	-0.034	-0.020	14.221	-0.042	-0.042	0.000	0.000	0.000	0.000
370	A	415	ASP	-1	-0.821	-0.881	14.866	-0.195	-0.195	0.000	0.000	0.000	0.000
371	A	416	ILE	0	-0.016	-0.008	15.404	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	417	VAL	0	-0.006	0.014	9.922	-0.032	-0.032	0.000	0.000	0.000	0.000
373	A	418	PRO	0	0.042	0.026	12.034	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	419	ARG	1	0.920	0.966	13.641	0.227	0.227	0.000	0.000	0.000	0.000
375	A	420	LEU	0	0.012	0.008	11.935	0.008	0.008	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.816	-0.911	8.797	-0.894	-0.894	0.000	0.000	0.000	0.000
377	A	422	LYS	1	0.757	0.843	11.278	0.355	0.355	0.000	0.000	0.000	0.000
378	A	423	LEU	0	0.000	0.009	14.768	0.023	0.023	0.000	0.000	0.000	0.000
379	A	424	VAL	0	-0.013	-0.014	9.671	0.028	0.028	0.000	0.000	0.000	0.000
380	A	425	ALA	0	-0.032	-0.009	12.513	0.031	0.031	0.000	0.000	0.000	0.000
381	A	426	GLU	-1	-0.922	-0.928	13.802	-0.228	-0.228	0.000	0.000	0.000	0.000

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