FMO DATABASE

FMODB ID: 1V7YZ

Calculation Name: 7EQD-L-Other547

Preferred Name:

Target Type:

Ligand Name: trans-geranyl bacteriochlorophyll a | cardiolipin | trans-geranyl bacteriopheophytin a | 2-azanyl-5-[(2~{e},6~{e},8~{e},10~{e},12~{e},14~{e},18~{e},22~{e},26~{e},30~{e},34~{e})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione | ubiquinone-10 | spirilloxanthin | (1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate | di-palmitoyl-3-sn-phosphatidylethanolamine | dodecyl-beta-d-maltoside | n-formylmethionine | fe (iii) ion

Ligand 3-letter code: 07D | CDL | 08I | RQ0 | U10 | CRT | PGV | PEF | LMT | FME | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7EQD

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3234206.874832
FMO2-HF: Nuclear repulsion	3128337.255804
FMO2-HF: Total energy	-105869.619027
FMO2-MP2: Total energy	-106180.995837

3D Structure Molmil

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
42.542	44.885	0.004	-1.275	-1.072	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.911

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	LEU	0	0.052	0.027	3.312	-10.222	-8.017	0.003	-1.242	-0.967	-0.004
27	A	28	GLY	0	0.017	0.006	3.623	-0.245	-0.145	0.002	-0.025	-0.076	0.000
28	A	29	PRO	0	0.011	0.002	4.580	-2.514	-2.476	-0.001	-0.008	-0.029	0.000
4	A	5	SER	0	0.003	-0.015	5.969	0.146	0.146	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.029	0.020	8.292	1.910	1.910	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.753	-0.860	6.454	-43.118	-43.118	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.951	0.973	6.586	37.111	37.111	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.885	0.944	9.778	21.633	21.633	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.067	0.024	12.628	1.286	1.286	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.749	0.882	5.484	39.646	39.646	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.031	0.027	12.074	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.883	0.933	15.459	14.078	14.078	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.010	0.005	17.384	0.555	0.555	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.021	0.004	18.836	-0.804	-0.804	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.044	-0.032	19.391	0.474	0.474	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.042	-0.037	21.096	0.560	0.560	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.003	0.001	23.328	0.552	0.552	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.018	0.015	22.588	-0.534	-0.534	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.003	0.008	22.755	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.808	-0.929	19.175	-14.097	-14.097	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.018	0.017	18.349	-0.688	-0.688	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.040	-0.004	16.779	-0.365	-0.365	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.788	-0.836	15.798	-18.214	-18.214	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.015	-0.010	11.045	-0.752	-0.752	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.012	-0.007	7.504	0.311	0.311	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.022	0.020	7.765	-0.494	-0.494	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.009	0.007	6.213	2.932	2.932	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.008	-0.017	9.497	-0.335	-0.335	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.033	-0.008	11.692	0.794	0.794	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.101	0.048	14.075	0.702	0.702	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.011	-0.013	17.275	0.038	0.038	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.027	0.005	20.582	0.273	0.273	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.030	0.019	16.844	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.032	-0.009	17.822	0.025	0.025	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.010	-0.013	19.542	0.205	0.205	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.023	-0.019	19.027	0.230	0.230	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.018	0.008	15.532	0.182	0.182	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.008	0.008	20.032	0.338	0.338	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.006	-0.004	23.374	0.386	0.386	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.014	-0.004	21.111	0.389	0.389	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.033	-0.002	20.978	0.228	0.228	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.009	0.007	23.693	0.350	0.350	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.063	0.017	27.108	0.349	0.349	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.025	-0.031	24.251	0.235	0.235	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.015	-0.005	26.875	0.247	0.247	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.019	-0.009	28.569	0.385	0.385	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.028	0.008	28.718	0.319	0.319	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.001	-0.006	27.831	0.232	0.232	0.000	0.000	0.000	0.000
51	A	52	TRP	0	-0.018	-0.007	31.114	0.246	0.246	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.042	0.000	34.039	0.262	0.262	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.038	-0.019	33.163	0.198	0.198	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.054	-0.025	34.862	0.163	0.163	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.066	-0.025	36.575	0.242	0.242	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.027	0.034	38.397	0.221	0.221	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.030	-0.016	39.750	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.030	-0.029	38.586	0.092	0.092	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.060	0.037	31.588	-0.184	-0.184	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.000	-0.006	33.863	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.038	0.015	27.985	0.085	0.085	0.000	0.000	0.000	0.000
62	A	63	TRP	0	0.002	-0.013	31.102	0.097	0.097	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.001	-0.007	34.594	0.116	0.116	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.033	0.004	31.892	0.174	0.174	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.017	-0.018	35.201	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.054	0.000	34.170	0.154	0.154	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.018	-0.006	37.334	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.040	0.026	40.340	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.044	-0.018	41.805	0.107	0.107	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.814	-0.885	44.967	-6.269	-6.269	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.038	0.008	48.297	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.068	-0.052	50.060	0.049	0.049	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.050	-0.033	48.082	0.060	0.060	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.041	0.028	49.527	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.007	-0.012	45.487	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.021	0.016	46.019	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.031	0.003	39.697	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.021	0.011	43.745	0.174	0.174	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.016	-0.012	43.509	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.006	0.011	36.863	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.001	-0.006	40.937	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.907	0.955	42.881	6.600	6.600	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.113	0.059	41.818	0.136	0.136	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.021	0.013	40.638	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.014	-0.024	35.036	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.027	0.019	35.905	-0.197	-0.197	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.034	0.029	36.301	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.024	0.006	33.333	-0.174	-0.174	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.005	0.017	30.986	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.014	0.019	31.644	-0.333	-0.333	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.032	-0.020	32.692	-0.196	-0.196	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.033	-0.024	28.738	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.013	0.010	27.987	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.007	0.004	28.125	-0.314	-0.314	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.038	0.026	28.452	-0.203	-0.203	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.004	0.007	24.106	-0.405	-0.405	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.031	0.013	23.813	-0.638	-0.638	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.030	0.015	25.194	-0.299	-0.299	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.036	-0.016	22.726	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	101	TRP	0	-0.038	-0.020	16.359	-0.959	-0.959	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.027	0.013	21.132	-0.523	-0.523	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.009	-0.005	23.406	-0.132	-0.132	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.891	0.950	13.881	18.414	18.414	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.857	-0.937	18.926	-15.414	-15.414	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.007	-0.004	20.164	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.801	-0.893	19.047	-14.612	-14.612	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.009	-0.003	15.133	-0.565	-0.565	0.000	0.000	0.000	0.000
108	A	109	CYS	0	-0.059	-0.028	17.668	-0.426	-0.426	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.875	0.944	20.649	12.625	12.625	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.729	0.851	14.480	18.577	18.577	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.046	-0.030	14.690	-0.493	-0.493	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.007	0.019	18.525	0.179	0.179	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.048	-0.018	19.428	0.494	0.494	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.023	0.006	23.105	0.272	0.272	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.027	-0.006	24.380	-0.529	-0.529	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.041	0.006	26.084	-0.164	-0.164	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.034	0.031	20.402	0.289	0.289	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.048	0.027	22.878	0.285	0.285	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.044	-0.014	25.137	0.397	0.397	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.015	0.001	26.840	0.343	0.343	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.011	0.001	24.020	0.279	0.279	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.048	0.020	26.966	0.230	0.230	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.016	0.002	29.849	0.396	0.396	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.006	0.010	28.515	0.279	0.279	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.042	-0.012	26.811	0.210	0.210	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.029	0.013	30.836	0.251	0.251	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.031	0.026	33.491	0.310	0.310	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.009	-0.012	31.690	0.146	0.146	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.037	0.003	33.435	0.242	0.242	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.026	-0.031	35.919	0.343	0.343	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.027	-0.011	35.732	0.254	0.254	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.034	-0.014	35.362	0.196	0.196	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.000	-0.009	37.165	0.086	0.086	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.036	-0.014	39.212	0.206	0.206	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.926	0.969	42.110	7.223	7.223	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.013	-0.010	41.540	0.179	0.179	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.010	-0.005	43.334	0.169	0.169	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.040	-0.020	45.591	0.151	0.151	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.038	0.006	47.614	0.095	0.095	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.006	0.018	48.916	0.107	0.107	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.025	-0.033	47.922	0.067	0.067	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.018	-0.014	40.209	-0.177	-0.177	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.007	0.010	43.324	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.015	-0.010	45.350	0.015	0.015	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.021	0.009	40.938	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.011	-0.010	33.585	0.042	0.042	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.007	0.016	38.021	-0.144	-0.144	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.027	-0.042	33.058	-0.219	-0.219	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.078	0.023	34.314	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.046	0.006	29.806	0.065	0.065	0.000	0.000	0.000	0.000
151	A	152	MET	0	0.050	0.020	34.029	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.078	0.041	37.577	0.051	0.051	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.090	-0.041	33.838	0.126	0.126	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.023	0.010	35.829	0.120	0.120	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.861	-0.934	39.339	-7.341	-7.341	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.039	-0.019	40.066	0.128	0.128	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.010	0.018	38.904	0.143	0.143	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.019	-0.001	42.151	0.191	0.191	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.007	-0.014	45.007	0.250	0.250	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.047	-0.038	44.148	0.125	0.125	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.017	0.002	45.892	0.099	0.099	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.041	-0.036	47.071	0.155	0.155	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.018	0.012	49.792	0.050	0.050	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.001	0.000	48.162	0.055	0.055	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.034	0.016	52.558	0.043	0.043	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.023	-0.036	50.622	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.053	0.019	44.043	0.056	0.056	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.006	0.005	44.920	-0.107	-0.107	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.004	0.003	48.459	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.025	0.031	46.876	0.098	0.098	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.024	0.018	48.123	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.019	0.008	45.188	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.037	0.013	41.571	-0.248	-0.248	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.016	0.016	43.750	-0.139	-0.139	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.005	0.026	43.762	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.063	0.017	40.567	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.024	-0.009	39.615	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.008	-0.008	40.224	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.005	0.019	38.512	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.011	0.016	33.142	-0.291	-0.291	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.010	-0.012	35.776	-0.245	-0.245	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.002	-0.013	37.412	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.034	-0.035	31.965	-0.189	-0.189	0.000	0.000	0.000	0.000
184	A	185	CYS	0	-0.051	-0.023	32.691	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.039	0.023	33.440	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.018	0.004	34.245	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.027	-0.014	26.947	-0.200	-0.200	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.010	0.007	30.387	-0.278	-0.278	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.004	0.013	32.263	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.003	-0.010	27.660	0.203	0.203	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.003	-0.005	27.701	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.030	-0.036	28.491	-0.199	-0.199	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.019	0.015	31.170	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.038	0.025	25.567	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.042	-0.016	24.212	-0.275	-0.275	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.024	-0.017	27.680	0.056	0.056	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.033	0.012	29.895	0.154	0.154	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.002	-0.007	25.222	0.018	0.018	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.114	-0.058	24.937	-0.528	-0.528	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.001	0.011	28.375	0.240	0.240	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.029	0.007	31.593	0.365	0.365	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.899	0.948	31.837	9.340	9.340	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.017	0.009	32.852	0.297	0.297	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.917	-0.945	32.399	-8.995	-8.995	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.024	0.009	31.500	-0.297	-0.297	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.009	0.000	26.906	0.185	0.185	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.795	0.910	30.291	9.472	9.472	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.056	0.037	31.370	-0.319	-0.319	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.033	-0.005	31.765	0.178	0.178	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.861	-0.928	34.149	-8.831	-8.831	0.000	0.000	0.000	0.000
211	A	212	HIS	0	0.011	0.019	35.437	0.236	0.236	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.917	-0.961	30.658	-10.277	-10.277	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.071	-0.040	35.314	0.147	0.147	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.026	0.001	38.391	0.185	0.185	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.028	0.029	37.553	0.181	0.181	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.009	0.008	35.255	0.080	0.080	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.040	-0.025	40.601	0.145	0.145	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.881	-0.941	43.238	-7.092	-7.092	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.090	-0.070	41.350	0.110	0.110	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.086	-0.036	40.621	0.072	0.072	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.039	0.038	44.689	0.166	0.166	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.073	-0.051	41.379	0.009	0.009	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.016	-0.008	38.174	-0.209	-0.209	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.023	-0.003	36.568	0.072	0.072	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.061	0.041	36.042	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.049	0.007	29.755	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.047	-0.014	30.704	-0.331	-0.331	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.011	-0.002	32.384	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.042	0.017	31.023	0.056	0.056	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.021	0.007	27.092	-0.356	-0.356	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.919	0.971	30.634	9.155	9.155	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.035	0.016	33.220	0.038	0.038	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.044	0.031	31.829	0.115	0.115	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.014	-0.005	28.646	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.007	-0.008	31.508	0.093	0.093	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.015	0.012	34.925	0.208	0.208	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.048	0.026	31.101	0.127	0.127	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.037	-0.018	30.371	0.045	0.045	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.015	-0.019	34.007	0.259	0.259	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.001	0.001	35.430	0.242	0.242	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.009	0.007	32.311	0.148	0.148	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.011	0.016	35.784	0.171	0.171	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.026	0.002	38.593	0.265	0.265	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.034	-0.033	37.543	0.119	0.119	0.000	0.000	0.000	0.000
245	A	246	ILE	0	0.004	-0.003	36.180	0.115	0.115	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.008	-0.004	40.242	0.188	0.188	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.048	-0.003	43.017	0.137	0.137	0.000	0.000	0.000	0.000
248	A	249	MET	0	0.042	0.018	41.025	0.211	0.211	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.020	-0.012	42.561	0.097	0.097	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.005	-0.008	45.392	0.167	0.167	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.011	-0.005	46.727	0.200	0.200	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.000	-0.007	47.580	-0.152	-0.152	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.043	-0.020	46.672	0.112	0.112	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.041	0.002	49.330	0.090	0.090	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.044	-0.034	51.761	0.184	0.184	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.015	-0.004	52.347	-0.115	-0.115	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.023	0.027	54.758	0.091	0.091	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.037	-0.055	54.786	-0.166	-0.166	0.000	0.000	0.000	0.000
259	A	260	TRP	0	0.049	0.007	49.431	0.073	0.073	0.000	0.000	0.000	0.000
260	A	261	PRO	0	-0.045	-0.027	53.775	0.026	0.026	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.847	-0.893	56.298	-5.399	-5.399	0.000	0.000	0.000	0.000
262	A	263	TRP	0	0.064	0.051	54.236	0.060	0.060	0.000	0.000	0.000	0.000
263	A	264	TRP	0	-0.038	-0.047	52.307	0.073	0.073	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.016	-0.001	58.557	0.067	0.067	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.082	-0.049	56.446	0.139	0.139	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.030	0.027	58.701	0.034	0.034	0.000	0.000	0.000	0.000
267	A	268	GLN	0	0.000	-0.012	61.290	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.906	0.963	64.217	5.057	5.057	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.008	0.024	62.020	0.014	0.014	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.009	-0.015	66.240	0.039	0.039	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.014	-0.005	64.367	0.063	0.063	0.000	0.000	0.000	0.000
272	A	273	TRP	0	-0.075	-0.045	62.261	0.014	0.014	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.037	-0.009	69.449	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.050	-0.011	70.519	0.080	0.080	0.000	0.000	0.000	0.000
275	A	276	GLY	-1	-0.910	-0.950	73.489	-4.344	-4.344	0.000	0.000	0.000	0.000

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